/21H2O/21-agua-BF3/Neutral/water CONF2

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF2_orca
B	0.024324	-0.309222	2.150930
F	-0.845442	-1.419149	1.994972
F	-0.688388	0.727956	2.779395
F	1.056777	-0.721105	3.019863
O	0.522544	0.159760	0.883032
H	1.215721	-0.431692	0.509001
H	2.454652	-0.121347	-2.937186
H	-3.871747	0.081309	1.341568
H	-0.146598	-4.795739	-1.060721
H	1.187501	3.252955	0.885695
O	2.600664	0.880884	-3.114240
H	1.648700	1.297047	-3.282624
O	3.620657	1.973621	-1.074163
H	4.103523	1.301977	-0.554068
H	3.001369	1.311112	-2.265640
H	2.934634	2.290786	-0.446400
O	-0.236447	-4.031643	-0.480248
H	-1.102778	-4.147920	-0.018508
O	-3.765243	-0.883689	1.454091
H	-2.843037	-1.003034	1.709877
O	1.873054	2.565362	0.960782
H	1.377292	1.719033	0.931981
O	-0.436991	4.124718	0.518876
H	-1.136605	3.918178	1.188949
H	-0.644752	4.993783	0.161299
O	-4.063702	1.828708	0.872955
H	-4.981954	2.113451	0.925659
H	-3.870549	1.724599	-0.093036
O	2.516525	-1.463829	-0.019670
H	2.391158	-2.289573	0.502239
H	3.339973	-1.026181	0.289276
O	4.603957	0.067238	0.728652
H	4.296365	0.499314	1.560860
H	5.506840	-0.225345	0.889693
O	-2.620614	-4.182997	0.758532
H	-2.465699	-3.719549	1.592415
H	-3.144593	-3.560118	0.236486
O	-2.263022	3.319691	2.287422
H	-1.748900	2.604774	2.679472
H	-2.936970	2.850588	1.749833
O	3.515773	1.313840	2.876171
H	2.883331	0.645935	3.166292
H	2.972150	1.925075	2.345957
O	-1.385525	-0.204685	-4.126998
H	-2.188154	0.222350	-3.807716
H	-1.139020	-0.803829	-3.403427
O	2.183385	-1.580034	-2.641348
H	2.377531	-1.620542	-1.669619
H	1.218415	-1.657710	-2.676601
O	1.853334	-3.721329	1.314580
H	1.462002	-3.370262	2.121096
H	1.090059	-3.902000	0.727731
O	-3.546275	-1.410775	-1.269609
H	-2.598349	-1.576353	-1.416941
H	-3.629051	-1.287952	-0.301245
O	-0.768221	1.941154	-1.052997
H	-0.680879	2.783084	-0.549040
H	-0.385573	1.260827	-0.472354
O	-3.393194	1.351661	-1.685855
H	-3.472094	0.376886	-1.629042
H	-2.444546	1.533360	-1.528383
O	0.335089	1.830312	-3.495077
H	-0.231333	1.105171	-3.845894
H	-0.022209	1.966318	-2.584676
O	-0.747149	-1.703358	-1.761987
H	-0.538072	-2.584559	-1.368678
H	-0.445615	-1.068314	-1.101689

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.440740
B1	F4	1.410904
B1	F2	1.418716
B1	F3	1.406650
O5	H6	0.984992
H7	O11	1.028171
H8	O19	0.977356
H9	O17	0.963776
H10	O21	0.973861
O11	H15	1.032367
O11	H12	1.052511
O13	H16	0.982501
O13	H14	0.977120
O17	H18	0.988561
O19	H20	0.964434
O21	H22	0.981266
O23	H24	0.990513
O23	H25	0.962445
O26	H27	0.962831
O26	H28	0.990598
O29	H30	0.984865
O29	H31	0.982370
O32	H34	0.962672
O32	H33	0.986850
O35	H36	0.966511
O35	H37	0.966987
O38	H39	0.963914
O38	H40	0.981461
O41	H42	0.964495
O41	H43	0.974813
O44	H45	0.963594
O44	H46	0.971233
O47	H48	0.991761
O47	H49	0.968733
O50	H51	0.962734
O50	H52	0.979603
O53	H55	0.979626
O53	H54	0.973492
O56	H57	0.985113
O56	H58	0.972836
O59	H61	0.978644
O59	H60	0.979612
O62	H64	0.987416
O62	H63	0.984752
O65	H67	0.964467
O65	H66	0.987381

Solvation input


CPCM Dielectric	-0.14588527Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1926.11134698	Eh
Nuclear Repulsion	3419.15393712	Eh
Electronic Energy	-5345.26528410	Eh
One Electron Energy	-9481.95962118	Eh
Two Electron Energy	4136.69433708	Eh
Potential Energy	-3839.97866975	Eh
Kinetic Energy	1913.86732277	Eh
Virial Ratio	2.00639753

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40845	0.54850	0.14005
y	3.41461	-4.29746	-0.88285
z	-22.24152	21.99631	-0.24520
μ [Debye]			2.35602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11134698	Eh
Dispersion correction	-0.0354013	Eh
Final Single Point Energy	-1925.91018633	Eh
CPCM Dielectric	-0.14588527	Eh
Nuclear Repulsion	3419.15393712	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF2_orca
B	0.022895	-0.308591	2.148545
F	-0.848068	-1.418246	1.988497
F	-0.690187	0.726842	2.780273
F	1.055563	-0.723439	3.016994
O	0.521727	0.163264	0.882042
H	1.216406	-0.427193	0.509425
H	2.457197	-0.121408	-2.932376
H	-3.868009	0.081872	1.343557
H	-0.148238	-4.795209	-1.059298
H	1.189315	3.254909	0.883397
O	2.601087	0.880218	-3.114162
H	1.648828	1.292623	-3.290672
O	3.622583	1.973027	-1.075041
H	4.104094	1.299807	-0.555782
H	2.995544	1.315874	-2.265251
H	2.938641	2.292383	-0.446129
O	-0.237169	-4.030678	-0.479881
H	-1.101795	-4.146733	-0.015951
O	-3.762023	-0.883176	1.455609
H	-2.838858	-1.004450	1.706792
O	1.874709	2.567274	0.957897
H	1.377726	1.721718	0.930686
O	-0.436820	4.122860	0.520621
H	-1.139560	3.915477	1.186962
H	-0.644413	4.991356	0.162036
O	-4.063965	1.827650	0.874664
H	-4.982184	2.112246	0.927684
H	-3.870806	1.723721	-0.091170
O	2.514610	-1.463147	-0.018083
H	2.387964	-2.288847	0.503714
H	3.338450	-1.026579	0.291201
O	4.604362	0.067024	0.728780
H	4.297258	0.500151	1.560443
H	5.506525	-0.226540	0.890272
O	-2.620634	-4.178903	0.756993
H	-2.469280	-3.710022	1.585284
H	-3.138835	-3.560142	0.229332
O	-2.263412	3.319785	2.288359
H	-1.750419	2.604570	2.680973
H	-2.938076	2.851110	1.751547
O	3.514849	1.314788	2.875793
H	2.885527	0.644810	3.166462
H	2.969077	1.923525	2.345774
O	-1.384440	-0.206617	-4.126279
H	-2.186147	0.221978	-3.807268
H	-1.140329	-0.806859	-3.402716
O	2.183694	-1.580306	-2.640107
H	2.376231	-1.620578	-1.668416
H	1.219030	-1.658259	-2.675893
O	1.850547	-3.721921	1.312971
H	1.458444	-3.373648	2.119900
H	1.087887	-3.903249	0.726365
O	-3.543468	-1.412929	-1.266792
H	-2.595197	-1.576505	-1.413747
H	-3.627225	-1.287298	-0.298966
O	-0.769830	1.941205	-1.053203
H	-0.682329	2.783178	-0.550002
H	-0.385959	1.261957	-0.472409
O	-3.394056	1.350239	-1.684178
H	-3.471287	0.375254	-1.627561
H	-2.445348	1.532662	-1.527074
O	0.334890	1.829711	-3.493609
H	-0.232603	1.105104	-3.843954
H	-0.021604	1.965225	-2.582716
O	-0.744912	-1.703850	-1.761486
H	-0.537495	-2.583813	-1.366568
H	-0.442655	-1.067273	-1.103176

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.440663
B1	F4	1.411632
B1	F2	1.419692
B1	F3	1.407014
O5	H6	0.984917
H7	O11	1.028108
H8	O19	0.977295
H9	O17	0.963400
H10	O21	0.973734
O11	H15	1.032493
O11	H12	1.052630
O13	H16	0.982494
O13	H14	0.977092
O17	H18	0.988068
O19	H20	0.964383
O21	H22	0.981171
O23	H24	0.990385
O23	H25	0.962270
O26	H27	0.962773
O26	H28	0.990428
O29	H30	0.984932
O29	H31	0.982324
O32	H34	0.962371
O32	H33	0.986699
O35	H36	0.963755
O35	H37	0.964274
O38	H39	0.963763
O38	H40	0.981323
O41	H42	0.964057
O41	H43	0.974345
O44	H45	0.963429
O44	H46	0.971300
O47	H48	0.991401
O47	H49	0.968470
O50	H51	0.962379
O50	H52	0.979100
O53	H55	0.979533
O53	H54	0.973432
O56	H57	0.984777
O56	H58	0.972654
O59	H61	0.978778
O59	H60	0.979676
O62	H64	0.987511
O62	H63	0.984807
O65	H67	0.964345
O65	H66	0.986568

Solvation input


CPCM Dielectric	-0.14591923Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1926.11148193	Eh
Nuclear Repulsion	3419.90735070	Eh
Electronic Energy	-5346.01883264	Eh
One Electron Energy	-9483.43748297	Eh
Two Electron Energy	4137.41865033	Eh
Potential Energy	-3840.00248560	Eh
Kinetic Energy	1913.89100367	Eh
Virial Ratio	2.00638515

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.39412	0.53540	0.14128
y	3.41956	-4.29668	-0.87712
z	-22.22460	21.97147	-0.25313
μ [Debye]			2.34806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11148193	Eh
Dispersion correction	-0.03542108	Eh
Final Single Point Energy	-1925.91022806	Eh
CPCM Dielectric	-0.14591923	Eh
Nuclear Repulsion	3419.9073507	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF2_orca
B	0.019625	-0.306962	2.143141
F	-0.852523	-1.416924	1.975931
F	-0.694856	0.724497	2.780790
F	1.052526	-0.727060	3.010540
O	0.519255	0.170244	0.879331
H	1.216196	-0.419071	0.509414
H	2.453448	-0.121599	-2.937508
H	-3.860795	0.082397	1.347662
H	-0.149606	-4.794296	-1.058120
H	1.192463	3.259189	0.878309
O	2.599750	0.880339	-3.115213
H	1.647623	1.298121	-3.278250
O	3.624989	1.972989	-1.077738
H	4.107603	1.302093	-0.556501
H	3.004339	1.307771	-2.266557
H	2.939604	2.291892	-0.450062
O	-0.237545	-4.029988	-0.478997
H	-1.102348	-4.143970	-0.016348
O	-3.753499	-0.882636	1.458382
H	-2.829070	-1.005404	1.704289
O	1.878210	2.571911	0.952336
H	1.379626	1.727399	0.925513
O	-0.438137	4.118658	0.521561
H	-1.137669	3.912045	1.191483
H	-0.647152	4.986988	0.164000
O	-4.064641	1.825242	0.878598
H	-4.982914	2.109168	0.932994
H	-3.872524	1.720811	-0.087144
O	2.508470	-1.462243	-0.014055
H	2.380331	-2.288661	0.506536
H	3.333306	-1.027837	0.295350
O	4.604273	0.066540	0.728172
H	4.297695	0.499905	1.559528
H	5.505275	-0.229165	0.890459
O	-2.622013	-4.168538	0.750548
H	-2.475613	-3.691859	1.571859
H	-3.131737	-3.554897	0.213989
O	-2.265324	3.320756	2.289781
H	-1.753996	2.605608	2.684331
H	-2.939413	2.851881	1.752879
O	3.512886	1.315447	2.875334
H	2.885793	0.644068	3.165719
H	2.966813	1.922763	2.344968
O	-1.383539	-0.211967	-4.124606
H	-2.183404	0.218942	-3.804605
H	-1.140444	-0.812204	-3.400518
O	2.185280	-1.580450	-2.637015
H	2.375942	-1.618975	-1.665366
H	1.221110	-1.661113	-2.672939
O	1.844375	-3.724112	1.311048
H	1.450356	-3.379572	2.118182
H	1.082954	-3.905462	0.723605
O	-3.536590	-1.416722	-1.260263
H	-2.588193	-1.578562	-1.407931
H	-3.620722	-1.287834	-0.292976
O	-0.772877	1.940584	-1.055205
H	-0.686298	2.782445	-0.552572
H	-0.387289	1.263054	-0.473737
O	-3.395684	1.347660	-1.680677
H	-3.471297	0.372543	-1.623736
H	-2.446743	1.530178	-1.523766
O	0.332989	1.827305	-3.493566
H	-0.230006	1.097758	-3.841137
H	-0.026858	1.965064	-2.584135
O	-0.739221	-1.703726	-1.758750
H	-0.528042	-2.580723	-1.361476
H	-0.436461	-1.062717	-1.105269

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.440337
B1	F4	1.412709
B1	F2	1.421484
B1	F3	1.407475
O5	H6	0.984813
H7	O11	1.028038
H8	O19	0.977272
H9	O17	0.962956
H10	O21	0.973694
O11	H15	1.032767
O11	H12	1.052458
O13	H16	0.982562
O13	H14	0.977090
O17	H18	0.987380
O19	H20	0.964423
O21	H22	0.981074
O23	H24	0.990368
O23	H25	0.962047
O26	H27	0.962704
O26	H28	0.990188
O29	H30	0.985089
O29	H31	0.982240
O32	H34	0.962072
O32	H33	0.986381
O35	H36	0.960837
O35	H37	0.961389
O38	H39	0.963620
O38	H40	0.981073
O41	H42	0.963493
O41	H43	0.973815
O44	H45	0.963259
O44	H46	0.971434
O47	H48	0.990928
O47	H49	0.968205
O50	H51	0.961990
O50	H52	0.978641
O53	H55	0.979456
O53	H54	0.973373
O56	H57	0.984310
O56	H58	0.972538
O59	H61	0.978991
O59	H60	0.979700
O62	H64	0.987690
O62	H63	0.984890
O65	H67	0.964154
O65	H66	0.985671

Solvation input


CPCM Dielectric	-0.14597929Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1926.11180124	Eh
Nuclear Repulsion	3421.62002606	Eh
Electronic Energy	-5347.73182731	Eh
One Electron Energy	-9486.80071881	Eh
Two Electron Energy	4139.06889150	Eh
Potential Energy	-3840.01684207	Eh
Kinetic Energy	1913.90504083	Eh
Virial Ratio	2.00637793

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34355	0.50696	0.16341
y	3.42715	-4.29088	-0.86372
z	-22.16705	21.91991	-0.24714
μ [Debye]			2.32098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11180124	Eh
Dispersion correction	-0.03546681	Eh
Final Single Point Energy	-1925.9102778	Eh
CPCM Dielectric	-0.14597929	Eh
Nuclear Repulsion	3421.62002606	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF2_orca
B	0.017987	-0.306475	2.140084
F	-0.853669	-1.417009	1.969799
F	-0.697632	0.722488	2.780223
F	1.050519	-0.728838	3.006858
O	0.517923	0.173260	0.877697
H	1.215330	-0.416117	0.508538
H	2.455055	-0.121973	-2.934812
H	-3.857160	0.082538	1.350269
H	-0.149705	-4.794579	-1.058453
H	1.193578	3.261394	0.875577
O	2.599897	0.879649	-3.115096
H	1.647354	1.295248	-3.281588
O	3.627024	1.972514	-1.079021
H	4.108383	1.300565	-0.558036
H	3.002197	1.310070	-2.266824
H	2.942646	2.293183	-0.450965
O	-0.236792	-4.030460	-0.478795
H	-1.102573	-4.142843	-0.017184
O	-3.748506	-0.882446	1.460463
H	-2.823312	-1.004968	1.704053
O	1.879770	2.574326	0.949159
H	1.380779	1.730072	0.923025
O	-0.438771	4.117710	0.522151
H	-1.137971	3.910755	1.192502
H	-0.648549	4.985928	0.164681
O	-4.064801	1.824257	0.880952
H	-4.983425	2.106914	0.936284
H	-3.873513	1.719458	-0.084914
O	2.505375	-1.461631	-0.011756
H	2.376212	-2.288190	0.508514
H	3.331023	-1.028732	0.297159
O	4.604093	0.065892	0.728075
H	4.297640	0.500027	1.558938
H	5.504743	-0.230793	0.891075
O	-2.623572	-4.163134	0.746614
H	-2.479849	-3.679218	1.565266
H	-3.129848	-3.552673	0.201383
O	-2.266012	3.321402	2.290990
H	-1.755487	2.606278	2.686716
H	-2.940219	2.852321	1.754377
O	3.511949	1.315922	2.875229
H	2.884750	0.644230	3.164900
H	2.966656	1.923599	2.344396
O	-1.382726	-0.214653	-4.123177
H	-2.182574	0.216062	-3.802680
H	-1.138955	-0.814638	-3.399108
O	2.186286	-1.581087	-2.635655
H	2.375614	-1.619224	-1.663711
H	1.222048	-1.661841	-2.672496
O	1.841607	-3.724848	1.310899
H	1.445767	-3.382708	2.118305
H	1.081045	-3.906413	0.721867
O	-3.532816	-1.419296	-1.256316
H	-2.584142	-1.579255	-1.404526
H	-3.616582	-1.287950	-0.289177
O	-0.774891	1.940447	-1.055712
H	-0.688232	2.782403	-0.553092
H	-0.388820	1.263239	-0.473934
O	-3.396854	1.345845	-1.678694
H	-3.470804	0.370695	-1.621393
H	-2.448003	1.529682	-1.522144
O	0.332530	1.825911	-3.492476
H	-0.231086	1.096909	-3.840249
H	-0.026987	1.963313	-2.582761
O	-0.735586	-1.702888	-1.757668
H	-0.524858	-2.579813	-1.359363
H	-0.432407	-1.060795	-1.105485

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.440036
B1	F4	1.412731
B1	F2	1.421994
B1	F3	1.407357
O5	H6	0.984896
H7	O11	1.027973
H8	O19	0.977314
H9	O17	0.963050
H10	O21	0.973826
O11	H15	1.032799
O11	H12	1.052511
O13	H16	0.982678
O13	H14	0.977061
O17	H18	0.987568
O19	H20	0.964537
O21	H22	0.981040
O23	H24	0.990496
O23	H25	0.962078
O26	H27	0.962718
O26	H28	0.990187
O29	H30	0.985172
O29	H31	0.982102
O32	H34	0.962165
O32	H33	0.986266
O35	H36	0.961781
O35	H37	0.962421
O38	H39	0.963658
O38	H40	0.981094
O41	H42	0.963565
O41	H43	0.973858
O44	H45	0.963323
O44	H46	0.971433
O47	H48	0.990946
O47	H49	0.968315
O50	H51	0.962109
O50	H52	0.978968
O53	H55	0.979605
O53	H54	0.973414
O56	H57	0.984391
O56	H58	0.972691
O59	H61	0.979093
O59	H60	0.979627
O62	H64	0.987782
O62	H63	0.984913
O65	H67	0.964128
O65	H66	0.985926

Solvation input


CPCM Dielectric	-0.14593467Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1926.11199516	Eh
Nuclear Repulsion	3422.47138761	Eh
Electronic Energy	-5348.58338277	Eh
One Electron Energy	-9488.49931179	Eh
Two Electron Energy	4139.91592902	Eh
Potential Energy	-3840.01461980	Eh
Kinetic Energy	1913.90262463	Eh
Virial Ratio	2.00637931

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32771	0.49115	0.16344
y	3.44011	-4.29191	-0.85181
z	-22.14395	21.88994	-0.25402
μ [Debye]			2.29722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11199516	Eh
Dispersion correction	-0.03548931	Eh
Final Single Point Energy	-1925.9102799	Eh
CPCM Dielectric	-0.14593467	Eh
Nuclear Repulsion	3422.47138761	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF2_orca
B	0.017135	-0.305942	2.137744
F	-0.852888	-1.417867	1.969588
F	-0.699691	0.722796	2.775654
F	1.049426	-0.725943	3.004862
O	0.516449	0.172565	0.874938
H	1.213620	-0.417834	0.506515
H	2.457016	-0.122785	-2.932586
H	-3.852798	0.082868	1.352082
H	-0.148471	-4.795815	-1.059832
H	1.193429	3.262604	0.873181
O	2.600360	0.878693	-3.114584
H	1.647315	1.292021	-3.284738
O	3.628714	1.972265	-1.079962
H	4.109832	1.300272	-0.558843
H	3.000733	1.312085	-2.266923
H	2.944120	2.293281	-0.452208
O	-0.235280	-4.030945	-0.480620
H	-1.102048	-4.141893	-0.019294
O	-3.744689	-0.882170	1.462535
H	-2.819897	-1.005000	1.707893
O	1.879940	2.575566	0.946367
H	1.381088	1.731247	0.920810
O	-0.439620	4.118491	0.523326
H	-1.142011	3.910674	1.190281
H	-0.648756	4.986610	0.164864
O	-4.064932	1.823707	0.883373
H	-4.983847	2.105564	0.938588
H	-3.873369	1.719181	-0.082596
O	2.504127	-1.462009	-0.010064
H	2.374470	-2.288563	0.510211
H	3.329356	-1.029037	0.299260
O	4.603530	0.065420	0.728026
H	4.296677	0.499174	1.558906
H	5.504412	-0.231100	0.891328
O	-2.626370	-4.157346	0.736297
H	-2.481624	-3.677116	1.559074
H	-3.134008	-3.543576	0.193127
O	-2.266110	3.321512	2.293297
H	-1.754873	2.606121	2.687821
H	-2.941159	2.852611	1.757264
O	3.511052	1.317013	2.874518
H	2.883210	0.645577	3.164555
H	2.966050	1.925355	2.343752
O	-1.381764	-0.217035	-4.121466
H	-2.182252	0.212905	-3.801089
H	-1.137143	-0.816663	-3.397450
O	2.187552	-1.582124	-2.634877
H	2.377082	-1.620062	-1.662723
H	1.223026	-1.662172	-2.671669
O	1.839316	-3.725734	1.311145
H	1.444251	-3.382897	2.118946
H	1.077835	-3.906442	0.721973
O	-3.529371	-1.420523	-1.252822
H	-2.580566	-1.579963	-1.401156
H	-3.612705	-1.288498	-0.285450
O	-0.776385	1.941031	-1.055378
H	-0.689230	2.783017	-0.552247
H	-0.390320	1.263310	-0.473770
O	-3.397615	1.344852	-1.676647
H	-3.471827	0.369851	-1.619535
H	-2.448729	1.528616	-1.520158
O	0.332401	1.824337	-3.491188
H	-0.231573	1.095968	-3.839637
H	-0.027475	1.962117	-2.581597
O	-0.732182	-1.701459	-1.757521
H	-0.524728	-2.580442	-1.360405
H	-0.429104	-1.061295	-1.103364

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.439779
B1	F4	1.412062
B1	F2	1.421828
B1	F3	1.406794
O5	H6	0.985065
H7	O11	1.027925
H8	O19	0.977336
H9	O17	0.963353
H10	O21	0.973999
O11	H15	1.032791
O11	H12	1.052657
O13	H16	0.982749
O13	H14	0.977044
O17	H18	0.988139
O19	H20	0.964639
O21	H22	0.981010
O23	H24	0.990641
O23	H25	0.962218
O26	H27	0.962755
O26	H28	0.990312
O29	H30	0.985235
O29	H31	0.981911
O32	H34	0.962382
O32	H33	0.986237
O35	H36	0.963605
O35	H37	0.964077
O38	H39	0.963741
O38	H40	0.981270
O41	H42	0.963916
O41	H43	0.974074
O44	H45	0.963468
O44	H46	0.971387
O47	H48	0.991183
O47	H49	0.968541
O50	H51	0.962370
O50	H52	0.979608
O53	H55	0.979890
O53	H54	0.973476
O56	H57	0.984722
O56	H58	0.972944
O59	H61	0.979103
O59	H60	0.979488
O62	H64	0.987851
O62	H63	0.984888
O65	H67	0.964151
O65	H66	0.986585

Solvation input


CPCM Dielectric	-0.14573030Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1926.11227199	Eh
Nuclear Repulsion	3423.17475268	Eh
Electronic Energy	-5349.28702468	Eh
One Electron Energy	-9489.91975423	Eh
Two Electron Energy	4140.63272956	Eh
Potential Energy	-3839.99964929	Eh
Kinetic Energy	1913.88737730	Eh
Virial Ratio	2.00638747

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32623	0.48356	0.15732
y	3.43225	-4.28420	-0.85195
z	-22.11742	21.87212	-0.24530
μ [Debye]			2.28867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11227199	Eh
Dispersion correction	-0.03550508	Eh
Final Single Point Energy	-1925.91034409	Eh
CPCM Dielectric	-0.1457303	Eh
Nuclear Repulsion	3423.17475268	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF2_orca
B	0.015019	-0.305253	2.132130
F	-0.852760	-1.419093	1.963074
F	-0.704114	0.720988	2.769794
F	1.046611	-0.724326	2.999256
O	0.514073	0.174556	0.870115
H	1.211624	-0.416613	0.502624
H	2.459329	-0.124196	-2.930060
H	-3.844685	0.083744	1.359590
H	-0.146830	-4.797085	-1.062303
H	1.193362	3.266199	0.866871
O	2.600520	0.877164	-3.113832
H	1.646496	1.288412	-3.284746
O	3.633011	1.971677	-1.082604
H	4.111523	1.298402	-0.560758
H	3.001434	1.313104	-2.267602
H	2.949111	2.295954	-0.455587
O	-0.233828	-4.032561	-0.482296
H	-1.104521	-4.140103	-0.026125
O	-3.735034	-0.881211	1.469633
H	-2.808952	-1.003528	1.711231
O	1.880840	2.579751	0.938850
H	1.382402	1.735451	0.914936
O	-0.442565	4.118748	0.523278
H	-1.142603	3.911033	1.192958
H	-0.652849	4.987007	0.165593
O	-4.064792	1.822232	0.889144
H	-4.984584	2.101040	0.946000
H	-3.875054	1.716739	-0.077145
O	2.500525	-1.461924	-0.005534
H	2.368817	-2.288466	0.514488
H	3.326448	-1.030747	0.303625
O	4.602343	0.064203	0.728540
H	4.295843	0.500865	1.557937
H	5.502772	-0.233319	0.893273
O	-2.632547	-4.145494	0.718632
H	-2.490493	-3.657965	1.539086
H	-3.135056	-3.533959	0.165610
O	-2.267126	3.323447	2.296322
H	-1.756614	2.608571	2.692862
H	-2.942271	2.853548	1.761113
O	3.508251	1.319995	2.873330
H	2.880186	0.648006	3.162330
H	2.963972	1.928117	2.341498
O	-1.380300	-0.224105	-4.117631
H	-2.180701	0.205886	-3.796891
H	-1.133894	-0.822323	-3.392935
O	2.191676	-1.584140	-2.632079
H	2.378716	-1.621857	-1.659319
H	1.227059	-1.664623	-2.670994
O	1.833192	-3.726327	1.311625
H	1.435319	-3.387500	2.119972
H	1.073073	-3.908242	0.719740
O	-3.522496	-1.426362	-1.242217
H	-2.572890	-1.580064	-1.392224
H	-3.603409	-1.286232	-0.275247
O	-0.780407	1.941297	-1.055265
H	-0.693175	2.783733	-0.552372
H	-0.393237	1.264053	-0.473289
O	-3.400350	1.340792	-1.671303
H	-3.470307	0.365697	-1.613854
H	-2.451817	1.528731	-1.516610
O	0.331266	1.819934	-3.489269
H	-0.232037	1.090878	-3.837303
H	-0.028906	1.958799	-2.579811
O	-0.726265	-1.700993	-1.755977
H	-0.518394	-2.580630	-1.359249
H	-0.420770	-1.060449	-1.103100

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.439428
B1	F4	1.411280
B1	F2	1.422062
B1	F3	1.406036
O5	H6	0.985448
H7	O11	1.027827
H8	O19	0.977380
H9	O17	0.963573
H10	O21	0.974175
O11	H15	1.032899
O11	H12	1.052852
O13	H16	0.982866
O13	H14	0.977034
O17	H18	0.988819
O19	H20	0.964862
O21	H22	0.980742
O23	H24	0.990793
O23	H25	0.962305
O26	H27	0.962800
O26	H28	0.990376
O29	H30	0.985364
O29	H31	0.981653
O32	H34	0.962512
O32	H33	0.986162
O35	H36	0.964888
O35	H37	0.965569
O38	H39	0.963802
O38	H40	0.981364
O41	H42	0.964135
O41	H43	0.974114
O44	H45	0.963539
O44	H46	0.971476
O47	H48	0.991296
O47	H49	0.968751
O50	H51	0.962565
O50	H52	0.980409
O53	H55	0.980415
O53	H54	0.973590
O56	H57	0.984992
O56	H58	0.973271
O59	H61	0.979268
O59	H60	0.979288
O62	H64	0.987988
O62	H63	0.984866
O65	H67	0.964299
O65	H66	0.987099

Solvation input


CPCM Dielectric	-0.14552759Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1926.11268978	Eh
Nuclear Repulsion	3424.79961283	Eh
Electronic Energy	-5350.91230261	Eh
One Electron Energy	-9493.16304484	Eh
Two Electron Energy	4142.25074223	Eh
Potential Energy	-3839.99181817	Eh
Kinetic Energy	1913.87912838	Eh
Virial Ratio	2.00639202

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29913	0.46836	0.16923
y	3.44689	-4.27537	-0.82848
z	-22.07115	21.82014	-0.25101
μ [Debye]			2.24200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11268978	Eh
Dispersion correction	-0.03554551	Eh
Final Single Point Energy	-1925.91037301	Eh
CPCM Dielectric	-0.14552759	Eh
Nuclear Repulsion	3424.79961283	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF2_orca
B	0.015205	-0.304922	2.131865
F	-0.852458	-1.418873	1.962103
F	-0.704229	0.721141	2.769712
F	1.046685	-0.724027	2.999309
O	0.514597	0.175079	0.869872
H	1.212422	-0.415785	0.502318
H	2.459639	-0.124733	-2.929925
H	-3.844084	0.084241	1.362173
H	-0.146862	-4.797310	-1.063232
H	1.192943	3.266714	0.865881
O	2.600621	0.876654	-3.113583
H	1.646462	1.288211	-3.282870
O	3.633385	1.972070	-1.082976
H	4.111203	1.298304	-0.561098
H	3.002673	1.312171	-2.267624
H	2.949586	2.296721	-0.456147
O	-0.234136	-4.033165	-0.483011
H	-1.105454	-4.140331	-0.028365
O	-3.733500	-0.880726	1.471177
H	-2.807380	-1.002490	1.712755
O	1.880520	2.580508	0.937962
H	1.382529	1.736110	0.912820
O	-0.443232	4.119268	0.523133
H	-1.143052	3.911522	1.192915
H	-0.653881	4.987258	0.165175
O	-4.064385	1.822305	0.890331
H	-4.984427	2.100121	0.947716
H	-3.875367	1.716240	-0.075994
O	2.500559	-1.462399	-0.005119
H	2.368350	-2.288753	0.515112
H	3.326693	-1.031318	0.304030
O	4.601906	0.064511	0.728670
H	4.295032	0.500839	1.558088
H	5.502050	-0.233298	0.893830
O	-2.633926	-4.144622	0.713970
H	-2.493361	-3.655756	1.532753
H	-3.132971	-3.533420	0.158847
O	-2.267297	3.324400	2.296724
H	-1.756586	2.609871	2.693492
H	-2.942280	2.854096	1.761785
O	3.507507	1.320902	2.872828
H	2.878711	0.649641	3.161307
H	2.964088	1.929315	2.340689
O	-1.380260	-0.225640	-4.116741
H	-2.180934	0.203628	-3.796005
H	-1.133202	-0.823506	-3.391845
O	2.192976	-1.584879	-2.631501
H	2.379483	-1.622408	-1.658780
H	1.228518	-1.665540	-2.670802
O	1.832022	-3.726467	1.311686
H	1.433606	-3.388691	2.120029
H	1.072514	-3.907906	0.719265
O	-3.521478	-1.426445	-1.239956
H	-2.571882	-1.579988	-1.390082
H	-3.602440	-1.286054	-0.273099
O	-0.780594	1.941427	-1.055023
H	-0.693522	2.783872	-0.552354
H	-0.393682	1.264261	-0.472884
O	-3.400507	1.341000	-1.670337
H	-3.471549	0.366058	-1.612522
H	-2.451850	1.527922	-1.515288
O	0.331206	1.818551	-3.489141
H	-0.232508	1.089673	-3.836885
H	-0.028618	1.957736	-2.579648
O	-0.725473	-1.701651	-1.755961
H	-0.518299	-2.581022	-1.358912
H	-0.419831	-1.061148	-1.103124

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.439590
B1	F4	1.411403
B1	F2	1.422162
B1	F3	1.406143
O5	H6	0.985483
H7	O11	1.027805
H8	O19	0.977380
H9	O17	0.963427
H10	O21	0.974082
O11	H15	1.032941
O11	H12	1.052833
O13	H16	0.982799
O13	H14	0.977050
O17	H18	0.988627
O19	H20	0.964824
O21	H22	0.980630
O23	H24	0.990714
O23	H25	0.962244
O26	H27	0.962783
O26	H28	0.990334
O29	H30	0.985383
O29	H31	0.981785
O32	H34	0.962407
O32	H33	0.986148
O35	H36	0.963926
O35	H37	0.964767
O38	H39	0.963744
O38	H40	0.981299
O41	H42	0.963948
O41	H43	0.973983
O44	H45	0.963443
O44	H46	0.971574
O47	H48	0.991151
O47	H49	0.968623
O50	H51	0.962417
O50	H52	0.980171
O53	H55	0.980345
O53	H54	0.973574
O56	H57	0.984871
O56	H58	0.973211
O59	H61	0.979250
O59	H60	0.979235
O62	H64	0.987939
O62	H63	0.984867
O65	H67	0.964291
O65	H66	0.986845

Solvation input


CPCM Dielectric	-0.14553079Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1926.11271942	Eh
Nuclear Repulsion	3424.95008834	Eh
Electronic Energy	-5351.06280775	Eh
One Electron Energy	-9493.45307246	Eh
Two Electron Energy	4142.39026471	Eh
Potential Energy	-3840.00180237	Eh
Kinetic Energy	1913.88908296	Eh
Virial Ratio	2.00638681

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.30156	0.47004	0.16848
y	3.44382	-4.27211	-0.82829
z	-22.07050	21.81664	-0.25386
μ [Debye]			2.24326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11271942	Eh
Dispersion correction	-0.03554994	Eh
Final Single Point Energy	-1925.910388	Eh
CPCM Dielectric	-0.14553079	Eh
Nuclear Repulsion	3424.95008834	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF2_orca
B	0.015205	-0.304922	2.131865
F	-0.852458	-1.418873	1.962103
F	-0.704229	0.721141	2.769712
F	1.046685	-0.724027	2.999309
O	0.514597	0.175079	0.869872
H	1.212422	-0.415785	0.502318
H	2.459639	-0.124733	-2.929925
H	-3.844084	0.084241	1.362173
H	-0.146862	-4.797310	-1.063232
H	1.192943	3.266714	0.865881
O	2.600621	0.876654	-3.113583
H	1.646462	1.288211	-3.282870
O	3.633385	1.972070	-1.082976
H	4.111203	1.298304	-0.561098
H	3.002673	1.312171	-2.267624
H	2.949586	2.296721	-0.456147
O	-0.234136	-4.033165	-0.483011
H	-1.105454	-4.140331	-0.028365
O	-3.733500	-0.880726	1.471177
H	-2.807380	-1.002490	1.712755
O	1.880520	2.580508	0.937962
H	1.382529	1.736110	0.912820
O	-0.443232	4.119268	0.523133
H	-1.143052	3.911522	1.192915
H	-0.653881	4.987258	0.165175
O	-4.064385	1.822305	0.890331
H	-4.984427	2.100121	0.947716
H	-3.875367	1.716240	-0.075994
O	2.500559	-1.462399	-0.005119
H	2.368350	-2.288753	0.515112
H	3.326693	-1.031318	0.304030
O	4.601906	0.064511	0.728670
H	4.295032	0.500839	1.558088
H	5.502050	-0.233298	0.893830
O	-2.633926	-4.144622	0.713970
H	-2.493361	-3.655756	1.532753
H	-3.132971	-3.533420	0.158847
O	-2.267297	3.324400	2.296724
H	-1.756586	2.609871	2.693492
H	-2.942280	2.854096	1.761785
O	3.507507	1.320902	2.872828
H	2.878711	0.649641	3.161307
H	2.964088	1.929315	2.340689
O	-1.380260	-0.225640	-4.116741
H	-2.180934	0.203628	-3.796005
H	-1.133202	-0.823506	-3.391845
O	2.192976	-1.584879	-2.631501
H	2.379483	-1.622408	-1.658780
H	1.228518	-1.665540	-2.670802
O	1.832022	-3.726467	1.311686
H	1.433606	-3.388691	2.120029
H	1.072514	-3.907906	0.719265
O	-3.521478	-1.426445	-1.239956
H	-2.571882	-1.579988	-1.390082
H	-3.602440	-1.286054	-0.273099
O	-0.780594	1.941427	-1.055023
H	-0.693522	2.783872	-0.552354
H	-0.393682	1.264261	-0.472884
O	-3.400507	1.341000	-1.670337
H	-3.471549	0.366058	-1.612522
H	-2.451850	1.527922	-1.515288
O	0.331206	1.818551	-3.489141
H	-0.232508	1.089673	-3.836885
H	-0.028618	1.957736	-2.579648
O	-0.725473	-1.701651	-1.755961
H	-0.518299	-2.581022	-1.358912
H	-0.419831	-1.061148	-1.103124

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.439590
B1	F4	1.411403
B1	F2	1.422162
B1	F3	1.406143
O5	H6	0.985483
H7	O11	1.027805
H8	O19	0.977380
H9	O17	0.963427
H10	O21	0.974082
O11	H15	1.032941
O11	H12	1.052833
O13	H16	0.982799
O13	H14	0.977050
O17	H18	0.988627
O19	H20	0.964824
O21	H22	0.980630
O23	H24	0.990714
O23	H25	0.962244
O26	H27	0.962783
O26	H28	0.990334
O29	H30	0.985383
O29	H31	0.981785
O32	H34	0.962407
O32	H33	0.986148
O35	H36	0.963926
O35	H37	0.964767
O38	H39	0.963744
O38	H40	0.981299
O41	H42	0.963948
O41	H43	0.973983
O44	H45	0.963443
O44	H46	0.971574
O47	H48	0.991151
O47	H49	0.968623
O50	H51	0.962417
O50	H52	0.980171
O53	H55	0.980345
O53	H54	0.973574
O56	H57	0.984871
O56	H58	0.973211
O59	H61	0.979250
O59	H60	0.979235
O62	H64	0.987939
O62	H63	0.984867
O65	H67	0.964291
O65	H66	0.986845

Solvation input


CPCM Dielectric	-0.14553042Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1926.11268867	Eh
Nuclear Repulsion	3424.95008834	Eh
Electronic Energy	-5351.06277700	Eh
One Electron Energy	-9493.45154441	Eh
Two Electron Energy	4142.38876741	Eh
Potential Energy	-3839.99989420	Eh
Kinetic Energy	1913.88720553	Eh
Virial Ratio	2.00638778

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.30156	0.47003	0.16846
y	3.44382	-4.27210	-0.82828
z	-22.07050	21.81675	-0.25375
μ [Debye]			2.24314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11268867	Eh
Dispersion correction	-0.03554994	Eh
Final Single Point Energy	-1925.91035725	Eh
CPCM Dielectric	-0.14553042	Eh
Nuclear Repulsion	3424.95008834	Eh

Report data

This HTML file

Title:	/21H2O/21-agua-BF3/Neutral/water CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495625
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H42BF3O21
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances