/21H2O/21-agua-BF3/Neutral/water CONF4

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF4_orca
B	0.281715	-0.466321	2.505311
F	-0.520585	-1.624632	2.536663
F	-0.405484	0.557660	3.199104
F	1.464900	-0.759630	3.230440
O	0.551044	-0.027528	1.162732
H	1.258662	-0.558733	0.737976
H	2.477423	-0.261158	-2.893380
H	-3.360919	-0.258356	0.437065
H	-0.471766	-4.818633	-0.473067
H	1.030992	3.091430	0.918086
O	2.444539	0.751069	-3.106073
H	1.443729	1.024335	-3.250054
O	3.450461	1.977530	-1.135135
H	4.030775	1.361209	-0.651694
H	2.827929	1.254682	-2.291811
H	2.765418	2.216857	-0.469595
O	-0.388958	-3.945697	-0.074392
H	-1.230157	-3.805182	0.428231
O	-3.014349	-1.033910	-0.061477
H	-2.068681	-0.866354	-0.143118
O	1.734004	2.415387	0.921792
H	1.259502	1.555160	0.981745
O	-0.572575	3.940909	0.767260
H	-1.208093	3.591755	1.443216
H	-0.807354	4.861839	0.614923
O	-3.943896	1.273842	1.046074
H	-4.840593	1.222136	1.395138
H	-4.025874	1.730207	0.168655
O	2.656230	-1.465674	0.118521
H	2.558263	-2.307340	0.616898
H	3.469150	-1.009210	0.421459
O	4.718290	0.194426	0.682367
H	5.634962	-0.050668	0.840555
H	4.405489	0.648615	1.499303
O	-2.689501	-3.467091	1.241545
H	-2.372455	-3.223304	2.116360
H	-2.910666	-2.611913	0.821745
O	-2.211745	2.799769	2.540082
H	-1.611619	2.122768	2.876944
H	-2.867479	2.291707	2.017782
O	3.566265	1.441559	2.801756
H	3.029097	0.711932	3.133045
H	2.941821	1.949490	2.250114
O	-1.518525	-0.706795	-4.023311
H	-2.375346	-0.487088	-3.611045
H	-1.105519	-1.310336	-3.380726
O	2.496659	-1.707984	-2.533897
H	2.698828	-1.673522	-1.566806
H	1.544561	-1.935751	-2.522454
O	1.985995	-3.781759	1.374330
H	1.764252	-3.507105	2.269098
H	1.123592	-3.872673	0.921140
O	-3.868916	-0.199953	-2.576629
H	-4.656158	-0.682869	-2.847565
H	-3.601322	-0.589811	-1.718317
O	-1.164809	2.187958	-1.184284
H	-0.904150	2.881097	-0.531975
H	-1.148810	1.363771	-0.685611
O	-3.932756	2.364836	-1.401124
H	-4.085489	1.542650	-1.901522
H	-2.956909	2.432957	-1.393086
O	0.076223	1.426543	-3.498181
H	-0.493324	0.653925	-3.736052
H	-0.306835	1.771497	-2.664111
O	-0.188628	-2.002090	-1.947582
H	-0.306366	-2.739994	-1.304140
H	-0.111358	-1.212547	-1.400390

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	F4	1.418368
B1	O5	1.437914
B1	F3	1.414966
B1	F2	1.409380
O5	H6	0.981488
H7	O11	1.034854
H8	O19	0.984956
H9	O17	0.963232
H10	O21	0.975333
O11	H15	1.031328
O11	H12	1.047390
O13	H14	0.974849
O13	H16	0.984634
O17	H18	0.989944
O19	H20	0.963861
O21	H22	0.984244
O23	H25	0.962517
O23	H24	0.991316
O26	H27	0.963631
O26	H28	0.992398
O29	H31	0.980291
O29	H30	0.983046
O32	H33	0.961968
O32	H34	0.985655
O35	H36	0.961900
O35	H37	0.977996
O38	H39	0.965379
O38	H40	0.980261
O41	H43	0.975824
O41	H42	0.964706
O44	H46	0.973525
O44	H45	0.975898
O47	H48	0.988597
O47	H49	0.979030
O50	H51	0.961881
O50	H52	0.978461
O53	H55	0.979947
O53	H54	0.962478
O56	H58	0.963439
O56	H57	0.986860
O59	H61	0.978255
O59	H60	0.974533
O62	H64	0.980510
O62	H63	0.988891
O65	H66	0.986094
O65	H67	0.963726

Solvation input


CPCM Dielectric	-0.15487695Eh
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	-1926.11207475	Eh
Nuclear Repulsion	3390.98547343	Eh
Electronic Energy	-5317.09754818	Eh
One Electron Energy	-9427.15040283	Eh
Two Electron Energy	4110.05285465	Eh
Potential Energy	-3840.01600264	Eh
Kinetic Energy	1913.90392789	Eh
Virial Ratio	2.00637866

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.07799	2.18459	-2.89340
y	4.28309	-5.37863	-1.09554
z	-25.54291	25.34335	-0.19956
μ [Debye]			7.88030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11207475	Eh
Dispersion correction	-0.03468869	Eh
Final Single Point Energy	-1925.90933899	Eh
CPCM Dielectric	-0.15487695	Eh
Nuclear Repulsion	3390.98547343	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF4_orca
B	0.281936	-0.469275	2.506533
F	-0.518812	-1.629008	2.537345
F	-0.406902	0.553166	3.201188
F	1.465885	-0.761762	3.231835
O	0.550733	-0.029087	1.164644
H	1.258989	-0.558893	0.739804
H	2.475594	-0.261348	-2.894011
H	-3.360499	-0.255835	0.437292
H	-0.470764	-4.818517	-0.471560
H	1.030009	3.089930	0.916697
O	2.443933	0.751170	-3.105950
H	1.443456	1.025600	-3.249324
O	3.449831	1.977389	-1.134630
H	4.030843	1.361770	-0.650992
H	2.827385	1.253521	-2.290786
H	2.764721	2.215448	-0.468423
O	-0.387843	-3.945260	-0.073694
H	-1.229307	-3.803720	0.428138
O	-3.014008	-1.031923	-0.060448
H	-2.068249	-0.864615	-0.141860
O	1.732962	2.413708	0.920527
H	1.257567	1.553924	0.981254
O	-0.573094	3.940161	0.765923
H	-1.209128	3.591483	1.441918
H	-0.804754	4.862318	0.616531
O	-3.944912	1.277217	1.045986
H	-4.840157	1.220999	1.397095
H	-4.030339	1.731719	0.168171
O	2.657020	-1.465687	0.117609
H	2.558960	-2.307486	0.615871
H	3.469610	-1.008904	0.420821
O	4.718829	0.195443	0.682945
H	5.635565	-0.049185	0.842361
H	4.404857	0.648167	1.500355
O	-2.690071	-3.464709	1.239242
H	-2.374548	-3.220126	2.115071
H	-2.911105	-2.609195	0.819460
O	-2.210694	2.800481	2.539788
H	-1.611113	2.121922	2.874238
H	-2.867943	2.294518	2.017491
O	3.564487	1.443366	2.800692
H	3.028595	0.712920	3.132321
H	2.939004	1.949396	2.248312
O	-1.517895	-0.707476	-4.022867
H	-2.373824	-0.487152	-3.608875
H	-1.105570	-1.311612	-3.380207
O	2.497078	-1.708256	-2.534842
H	2.698875	-1.673601	-1.567622
H	1.545148	-1.937170	-2.523245
O	1.988387	-3.782240	1.372937
H	1.767395	-3.510010	2.268779
H	1.124793	-3.872601	0.921784
O	-3.867783	-0.198829	-2.576046
H	-4.654428	-0.683975	-2.845146
H	-3.600420	-0.588012	-1.717322
O	-1.165357	2.187165	-1.185681
H	-0.903307	2.880047	-0.533584
H	-1.149264	1.362769	-0.686349
O	-3.933785	2.366059	-1.401182
H	-4.086306	1.543463	-1.901024
H	-2.957964	2.434984	-1.394197
O	0.075446	1.426851	-3.498748
H	-0.492861	0.652886	-3.735642
H	-0.308539	1.771060	-2.664476
O	-0.187018	-2.003319	-1.947837
H	-0.305767	-2.739857	-1.303226
H	-0.110754	-1.212471	-1.402367

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	F4	1.418925
B1	O5	1.437596
B1	F3	1.415072
B1	F2	1.409655
O5	H6	0.981229
H7	O11	1.034946
H8	O19	0.984944
H9	O17	0.963198
H10	O21	0.975415
O11	H15	1.031448
O11	H12	1.047293
O13	H14	0.974919
O13	H16	0.984825
O17	H18	0.989914
O19	H20	0.963888
O21	H22	0.984336
O23	H25	0.962475
O23	H24	0.991506
O26	H27	0.963276
O26	H28	0.992184
O29	H31	0.980250
O29	H30	0.983111
O32	H33	0.962113
O32	H34	0.985747
O35	H36	0.962524
O35	H37	0.978252
O38	H39	0.965296
O38	H40	0.980188
O41	H43	0.975920
O41	H42	0.964733
O44	H46	0.973655
O44	H45	0.975985
O47	H48	0.988654
O47	H49	0.979136
O50	H51	0.962018
O50	H52	0.978519
O53	H55	0.979976
O53	H54	0.962596
O56	H58	0.963961
O56	H57	0.986907
O59	H61	0.978277
O59	H60	0.974561
O62	H64	0.980782
O62	H63	0.988996
O65	H66	0.985958
O65	H67	0.963740

Solvation input


CPCM Dielectric	-0.15511122Eh
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	-1926.11207756	Eh
Nuclear Repulsion	3390.88632289	Eh
Electronic Energy	-5316.99840046	Eh
One Electron Energy	-9426.93691170	Eh
Two Electron Energy	4109.93851124	Eh
Potential Energy	-3840.01028849	Eh
Kinetic Energy	1913.89821093	Eh
Virial Ratio	2.00638167

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.08554	2.18298	-2.90256
y	4.31231	-5.40638	-1.09407
z	-25.54697	25.35604	-0.19093
μ [Debye]			7.89934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11207756	Eh
Dispersion correction	-0.03468987	Eh
Final Single Point Energy	-1925.90933524	Eh
CPCM Dielectric	-0.15511122	Eh
Nuclear Repulsion	3390.88632289	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF4_orca
B	0.282690	-0.481580	2.511457
F	-0.511800	-1.646680	2.541072
F	-0.412112	0.535542	3.208337
F	1.469368	-0.769810	3.237186
O	0.549301	-0.037262	1.171554
H	1.259218	-0.562983	0.746003
H	2.476073	-0.261496	-2.892368
H	-3.358396	-0.246654	0.439071
H	-0.466653	-4.816703	-0.464896
H	1.025368	3.082992	0.911684
O	2.441847	0.750970	-3.105499
H	1.441096	1.022865	-3.249187
O	3.446566	1.975699	-1.132158
H	4.028685	1.360719	-0.648670
H	2.823569	1.255279	-2.290230
H	2.761067	2.210132	-0.464035
O	-0.384160	-3.942383	-0.069372
H	-1.227576	-3.797590	0.428105
O	-3.010512	-1.023011	-0.057047
H	-2.064624	-0.855059	-0.136884
O	1.728188	2.406192	0.916315
H	1.250494	1.547584	0.979855
O	-0.573542	3.937009	0.760381
H	-1.208569	3.590275	1.439217
H	-0.796920	4.862499	0.619032
O	-3.949838	1.287176	1.045841
H	-4.842582	1.223029	1.400151
H	-4.037622	1.743747	0.169683
O	2.660438	-1.466389	0.114303
H	2.562561	-2.308822	0.611876
H	3.471966	-1.008810	0.418430
O	4.720470	0.197837	0.686440
H	5.637779	-0.042672	0.850534
H	4.403782	0.654710	1.500764
O	-2.693230	-3.454397	1.230434
H	-2.381918	-3.208332	2.108555
H	-2.911745	-2.597239	0.810939
O	-2.206629	2.802196	2.536711
H	-1.609069	2.120067	2.867161
H	-2.868332	2.300658	2.016053
O	3.556002	1.447842	2.797275
H	3.021931	0.716137	3.129170
H	2.929464	1.949694	2.241427
O	-1.515104	-0.709874	-4.020854
H	-2.370119	-0.490467	-3.603745
H	-1.104590	-1.315426	-3.377905
O	2.497385	-1.709470	-2.538416
H	2.699624	-1.674688	-1.571104
H	1.545388	-1.939323	-2.525083
O	1.998735	-3.785086	1.368253
H	1.779572	-3.518858	2.266687
H	1.131987	-3.873807	0.922332
O	-3.862651	-0.194646	-2.573368
H	-4.647670	-0.686541	-2.836343
H	-3.595238	-0.581766	-1.713569
O	-1.168176	2.183778	-1.191224
H	-0.905194	2.877723	-0.540524
H	-1.150317	1.360103	-0.689015
O	-3.940369	2.370531	-1.402289
H	-4.091049	1.546898	-1.901005
H	-2.964665	2.439849	-1.393433
O	0.072804	1.428000	-3.499672
H	-0.494942	0.652926	-3.735623
H	-0.313070	1.769815	-2.664370
O	-0.183398	-2.006677	-1.948170
H	-0.299790	-2.742169	-1.302251
H	-0.108417	-1.213850	-1.405433

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	F4	1.420551
B1	O5	1.436607
B1	F3	1.415249
B1	F2	1.410514
O5	H6	0.980540
H7	O11	1.035222
H8	O19	0.984828
H9	O17	0.963161
H10	O21	0.975723
O11	H15	1.031844
O11	H12	1.046936
O13	H14	0.975102
O13	H16	0.985523
O17	H18	0.989848
O19	H20	0.963995
O21	H22	0.984600
O23	H25	0.962501
O23	H24	0.992120
O26	H27	0.962623
O26	H28	0.991875
O29	H31	0.980025
O29	H30	0.983286
O32	H33	0.962407
O32	H34	0.985976
O35	H36	0.963618
O35	H37	0.979002
O38	H39	0.965181
O38	H40	0.980039
O41	H43	0.976408
O41	H42	0.964769
O44	H46	0.973960
O44	H45	0.976304
O47	H48	0.988839
O47	H49	0.979443
O50	H51	0.962337
O50	H52	0.978759
O53	H55	0.980115
O53	H54	0.963001
O56	H58	0.964870
O56	H57	0.986980
O59	H61	0.978203
O59	H60	0.974573
O62	H64	0.981563
O62	H63	0.989317
O65	H66	0.985752
O65	H67	0.963722

Solvation input


CPCM Dielectric	-0.15560525Eh
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	-1926.11214990	Eh
Nuclear Repulsion	3390.81640702	Eh
Electronic Energy	-5316.92855692	Eh
One Electron Energy	-9426.76061084	Eh
Two Electron Energy	4109.83205392	Eh
Potential Energy	-3840.00431844	Eh
Kinetic Energy	1913.89216854	Eh
Virial Ratio	2.00638488

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.10043	2.17753	-2.92290
y	4.45322	-5.51255	-1.05933
z	-25.57288	25.40655	-0.16633
μ [Debye]			7.91360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.1121499	Eh
Dispersion correction	-0.0347003	Eh
Final Single Point Energy	-1925.90934273	Eh
CPCM Dielectric	-0.15560525	Eh
Nuclear Repulsion	3390.81640702	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF4_orca
B	0.282929	-0.490517	2.514221
F	-0.505831	-1.659841	2.543466
F	-0.416592	0.522622	3.211810
F	1.471181	-0.773927	3.239989
O	0.547602	-0.044169	1.174907
H	1.258666	-0.567386	0.748340
H	2.471671	-0.262374	-2.894864
H	-3.355422	-0.239437	0.441038
H	-0.464700	-4.814918	-0.460073
H	1.021611	3.078128	0.908631
O	2.440199	0.750944	-3.104733
H	1.440409	1.025881	-3.247617
O	3.443864	1.974989	-1.131069
H	4.027940	1.361798	-0.647687
H	2.822551	1.251492	-2.287408
H	2.757274	2.206710	-0.462629
O	-0.382426	-3.939838	-0.066140
H	-1.227151	-3.793033	0.428544
O	-3.006472	-1.015588	-0.054641
H	-2.060393	-0.847735	-0.133002
O	1.724096	2.400748	0.913824
H	1.246020	1.542543	0.980115
O	-0.572577	3.935057	0.756735
H	-1.207744	3.588881	1.435999
H	-0.791249	4.862364	0.619654
O	-3.952347	1.293559	1.046750
H	-4.844177	1.225582	1.402956
H	-4.043069	1.746529	0.169024
O	2.663214	-1.466737	0.113159
H	2.566392	-2.309619	0.610215
H	3.473950	-1.008385	0.417900
O	4.721438	0.200913	0.688454
H	5.638813	-0.037386	0.855178
H	4.401199	0.655476	1.502696
O	-2.695603	-3.447110	1.225559
H	-2.385907	-3.200417	2.103751
H	-2.911876	-2.589481	0.805214
O	-2.202788	2.802611	2.534875
H	-1.607391	2.117905	2.863931
H	-2.867702	2.304063	2.015284
O	3.549977	1.451248	2.795366
H	3.017757	0.718465	3.127942
H	2.922499	1.949981	2.237369
O	-1.514589	-0.712198	-4.020133
H	-2.368518	-0.491425	-3.601271
H	-1.103345	-1.317306	-3.377127
O	2.498307	-1.709641	-2.539595
H	2.701528	-1.674656	-1.572463
H	1.546502	-1.940683	-2.525038
O	2.005413	-3.787136	1.365005
H	1.789250	-3.524305	2.265181
H	1.136864	-3.873998	0.922165
O	-3.859770	-0.192176	-2.571428
H	-4.643349	-0.688186	-2.831315
H	-3.590273	-0.576539	-1.710871
O	-1.170366	2.182538	-1.194538
H	-0.906695	2.877162	-0.544981
H	-1.152327	1.359860	-0.691156
O	-3.944292	2.374436	-1.402843
H	-4.095453	1.550079	-1.900286
H	-2.968737	2.443001	-1.395241
O	0.070886	1.427431	-3.500715
H	-0.494366	0.650134	-3.735643
H	-0.316733	1.768888	-2.665776
O	-0.181041	-2.008526	-1.948353
H	-0.297578	-2.742932	-1.301069
H	-0.108310	-1.214426	-1.407202

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	1.436329
B1	F4	1.420916
B1	F3	1.415066
B1	F2	1.410786
O5	H6	0.980473
H7	O11	1.035301
H8	O19	0.984822
H9	O17	0.963181
H10	O21	0.975887
O11	H15	1.031873
O11	H12	1.046703
O13	H14	0.975093
O13	H16	0.985856
O17	H18	0.989861
O19	H20	0.964044
O21	H22	0.984615
O23	H25	0.962552
O23	H24	0.992308
O26	H27	0.962738
O26	H28	0.991875
O29	H31	0.979922
O29	H30	0.983305
O32	H33	0.962372
O32	H34	0.985987
O35	H36	0.963322
O35	H37	0.979281
O38	H39	0.965193
O38	H40	0.980120
O41	H43	0.976639
O41	H42	0.964798
O44	H46	0.974030
O44	H45	0.976412
O47	H48	0.988872
O47	H49	0.979554
O50	H51	0.962353
O50	H52	0.978790
O53	H55	0.980266
O53	H54	0.963101
O56	H58	0.964634
O56	H57	0.986889
O59	H61	0.977991
O59	H60	0.974609
O62	H64	0.981817
O62	H63	0.989390
O65	H66	0.985855
O65	H67	0.963706

Solvation input


CPCM Dielectric	-0.15591765Eh
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	-1926.11218993	Eh
Nuclear Repulsion	3390.98272755	Eh
Electronic Energy	-5317.09491747	Eh
One Electron Energy	-9427.06462493	Eh
Two Electron Energy	4109.96970746	Eh
Potential Energy	-3839.99959517	Eh
Kinetic Energy	1913.88740524	Eh
Virial Ratio	2.00638741

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.10899	2.17519	-2.93380
y	4.54736	-5.58884	-1.04148
z	-25.58951	25.43542	-0.15410
μ [Debye]			7.92274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11218993	Eh
Dispersion correction	-0.03471092	Eh
Final Single Point Energy	-1925.90934515	Eh
CPCM Dielectric	-0.15591765	Eh
Nuclear Repulsion	3390.98272755	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF4_orca
B	0.282655	-0.500712	2.516427
F	-0.500399	-1.673875	2.545431
F	-0.421330	0.508798	3.213794
F	1.471708	-0.778829	3.242271
O	0.545553	-0.052875	1.177056
H	1.257422	-0.574181	0.749194
H	2.471987	-0.262689	-2.894701
H	-3.349780	-0.231632	0.443448
H	-0.463803	-4.811187	-0.455315
H	1.016663	3.072535	0.906047
O	2.438816	0.750638	-3.104301
H	1.438986	1.024354	-3.248062
O	3.440433	1.974081	-1.130113
H	4.025831	1.361522	-0.647752
H	2.820680	1.251936	-2.287186
H	2.752686	2.203636	-0.461916
O	-0.381589	-3.935397	-0.062856
H	-1.227033	-3.787368	0.430219
O	-3.000428	-1.007542	-0.052427
H	-2.053722	-0.841859	-0.128142
O	1.718872	2.394647	0.912492
H	1.241661	1.536197	0.979318
O	-0.570642	3.933510	0.753381
H	-1.205740	3.587322	1.432736
H	-0.786533	4.861701	0.618503
O	-3.953909	1.298560	1.047845
H	-4.845579	1.229513	1.404928
H	-4.046675	1.749529	0.169277
O	2.666321	-1.467195	0.113098
H	2.571407	-2.310593	0.609562
H	3.476100	-1.007764	0.418558
O	4.721878	0.204412	0.690961
H	5.639300	-0.031898	0.859347
H	4.398721	0.658029	1.504490
O	-2.697877	-3.439542	1.222085
H	-2.388266	-3.192455	2.099544
H	-2.912640	-2.582059	0.800537
O	-2.198470	2.801826	2.533297
H	-1.604616	2.115565	2.861842
H	-2.865556	2.305196	2.014432
O	3.543432	1.454197	2.794343
H	3.012884	0.720441	3.127432
H	2.915240	1.950657	2.234900
O	-1.514741	-0.714917	-4.019732
H	-2.367998	-0.492538	-3.600406
H	-1.102128	-1.319585	-3.377293
O	2.498969	-1.709697	-2.539771
H	2.703427	-1.674879	-1.572969
H	1.547214	-1.940966	-2.524455
O	2.012051	-3.789518	1.362159
H	1.799600	-3.528493	2.263592
H	1.142370	-3.874261	0.921397
O	-3.856631	-0.190590	-2.569137
H	-4.639250	-0.688397	-2.827913
H	-3.585462	-0.571526	-1.707471
O	-1.173660	2.183249	-1.197635
H	-0.907619	2.877302	-0.548705
H	-1.156380	1.360885	-0.694670
O	-3.948849	2.378062	-1.403113
H	-4.099685	1.553419	-1.900111
H	-2.973515	2.447241	-1.397718
O	0.069292	1.426005	-3.501490
H	-0.495428	0.648501	-3.736629
H	-0.318653	1.768007	-2.666966
O	-0.179378	-2.009604	-1.948613
H	-0.297262	-2.742377	-1.299439
H	-0.108081	-1.214433	-1.408882

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	1.436519
B1	F4	1.420579
B1	F3	1.414576
B1	F2	1.410789
O5	H6	0.980604
H7	O11	1.035309
H8	O19	0.984873
H9	O17	0.963219
H10	O21	0.976049
O11	H15	1.031890
O11	H12	1.046541
O13	H14	0.974983
O13	H16	0.985991
O17	H18	0.989854
O19	H20	0.964073
O21	H22	0.984445
O23	H25	0.962465
O23	H24	0.992330
O26	H27	0.962991
O26	H28	0.991897
O29	H31	0.979860
O29	H30	0.983263
O32	H33	0.962216
O32	H34	0.985915
O35	H36	0.962728
O35	H37	0.979338
O38	H39	0.965173
O38	H40	0.980238
O41	H43	0.976767
O41	H42	0.964794
O44	H46	0.973961
O44	H45	0.976388
O47	H48	0.988798
O47	H49	0.979570
O50	H51	0.962211
O50	H52	0.978671
O53	H55	0.980364
O53	H54	0.962948
O56	H58	0.964134
O56	H57	0.986710
O59	H61	0.977799
O59	H60	0.974574
O62	H64	0.981783
O62	H63	0.989298
O65	H66	0.986042
O65	H67	0.963685

Solvation input


CPCM Dielectric	-0.15596850Eh
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	-1926.11224171	Eh
Nuclear Repulsion	3391.41302905	Eh
Electronic Energy	-5317.52527076	Eh
One Electron Energy	-9427.91610017	Eh
Two Electron Energy	4110.39082941	Eh
Potential Energy	-3840.00797858	Eh
Kinetic Energy	1913.89573687	Eh
Virial Ratio	2.00638306

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.10534	2.17036	-2.93498
y	4.65823	-5.67168	-1.01345
z	-25.60972	25.45818	-0.15155
μ [Debye]			7.90175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11224171	Eh
Dispersion correction	-0.03472504	Eh
Final Single Point Energy	-1925.9093512	Eh
CPCM Dielectric	-0.1559685	Eh
Nuclear Repulsion	3391.41302905	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF4_orca
B	0.282655	-0.500712	2.516427
F	-0.500399	-1.673875	2.545431
F	-0.421330	0.508798	3.213794
F	1.471708	-0.778829	3.242271
O	0.545553	-0.052875	1.177056
H	1.257422	-0.574181	0.749194
H	2.471987	-0.262689	-2.894701
H	-3.349780	-0.231632	0.443448
H	-0.463803	-4.811187	-0.455315
H	1.016663	3.072535	0.906047
O	2.438816	0.750638	-3.104301
H	1.438986	1.024354	-3.248062
O	3.440433	1.974081	-1.130113
H	4.025831	1.361522	-0.647752
H	2.820680	1.251936	-2.287186
H	2.752686	2.203636	-0.461916
O	-0.381589	-3.935397	-0.062856
H	-1.227033	-3.787368	0.430219
O	-3.000428	-1.007542	-0.052427
H	-2.053722	-0.841859	-0.128142
O	1.718872	2.394647	0.912492
H	1.241661	1.536197	0.979318
O	-0.570642	3.933510	0.753381
H	-1.205740	3.587322	1.432736
H	-0.786533	4.861701	0.618503
O	-3.953909	1.298560	1.047845
H	-4.845579	1.229513	1.404928
H	-4.046675	1.749529	0.169277
O	2.666321	-1.467195	0.113098
H	2.571407	-2.310593	0.609562
H	3.476100	-1.007764	0.418558
O	4.721878	0.204412	0.690961
H	5.639300	-0.031898	0.859347
H	4.398721	0.658029	1.504490
O	-2.697877	-3.439542	1.222085
H	-2.388266	-3.192455	2.099544
H	-2.912640	-2.582059	0.800537
O	-2.198470	2.801826	2.533297
H	-1.604616	2.115565	2.861842
H	-2.865556	2.305196	2.014432
O	3.543432	1.454197	2.794343
H	3.012884	0.720441	3.127432
H	2.915240	1.950657	2.234900
O	-1.514741	-0.714917	-4.019732
H	-2.367998	-0.492538	-3.600406
H	-1.102128	-1.319585	-3.377293
O	2.498969	-1.709697	-2.539771
H	2.703427	-1.674879	-1.572969
H	1.547214	-1.940966	-2.524455
O	2.012051	-3.789518	1.362159
H	1.799600	-3.528493	2.263592
H	1.142370	-3.874261	0.921397
O	-3.856631	-0.190590	-2.569137
H	-4.639250	-0.688397	-2.827913
H	-3.585462	-0.571526	-1.707471
O	-1.173660	2.183249	-1.197635
H	-0.907619	2.877302	-0.548705
H	-1.156380	1.360885	-0.694670
O	-3.948849	2.378062	-1.403113
H	-4.099685	1.553419	-1.900111
H	-2.973515	2.447241	-1.397718
O	0.069292	1.426005	-3.501490
H	-0.495428	0.648501	-3.736629
H	-0.318653	1.768007	-2.666966
O	-0.179378	-2.009604	-1.948613
H	-0.297262	-2.742377	-1.299439
H	-0.108081	-1.214433	-1.408882

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	1.436519
B1	F4	1.420579
B1	F3	1.414576
B1	F2	1.410789
O5	H6	0.980604
H7	O11	1.035309
H8	O19	0.984873
H9	O17	0.963219
H10	O21	0.976049
O11	H15	1.031890
O11	H12	1.046541
O13	H14	0.974983
O13	H16	0.985991
O17	H18	0.989854
O19	H20	0.964073
O21	H22	0.984445
O23	H25	0.962465
O23	H24	0.992330
O26	H27	0.962991
O26	H28	0.991897
O29	H31	0.979860
O29	H30	0.983263
O32	H33	0.962216
O32	H34	0.985915
O35	H36	0.962728
O35	H37	0.979338
O38	H39	0.965173
O38	H40	0.980238
O41	H43	0.976767
O41	H42	0.964794
O44	H46	0.973961
O44	H45	0.976388
O47	H48	0.988798
O47	H49	0.979570
O50	H51	0.962211
O50	H52	0.978671
O53	H55	0.980364
O53	H54	0.962948
O56	H58	0.964134
O56	H57	0.986710
O59	H61	0.977799
O59	H60	0.974574
O62	H64	0.981783
O62	H63	0.989298
O65	H66	0.986042
O65	H67	0.963685

Solvation input


CPCM Dielectric	-0.15596934Eh
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	-1926.11221421	Eh
Nuclear Repulsion	3391.41302905	Eh
Electronic Energy	-5317.52524326	Eh
One Electron Energy	-9427.91450132	Eh
Two Electron Energy	4110.38925806	Eh
Potential Energy	-3840.00607528	Eh
Kinetic Energy	1913.89386107	Eh
Virial Ratio	2.00638403

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.10534	2.17004	-2.93530
y	4.65823	-5.67137	-1.01314
z	-25.60972	25.45845	-0.15128
μ [Debye]			7.90221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11221421	Eh
Dispersion correction	-0.03472504	Eh
Final Single Point Energy	-1925.9093237	Eh
CPCM Dielectric	-0.15596934	Eh
Nuclear Repulsion	3391.41302905	Eh

Report data

This HTML file

Title:	/21H2O/21-agua-BF3/Neutral/water CONF4_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495635
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 )

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