/21H2O/21-agua-BF3/Neutral/water CONF12

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF12_orca
B	0.013352	-0.430908	1.996501
F	-0.655450	-1.660200	1.863173
F	-0.928551	0.521982	2.480339
F	1.013800	-0.593410	2.978898
O	0.545051	0.047404	0.747154
H	1.299033	-0.504916	0.429492
H	2.497303	-0.057204	-2.949523
H	-3.991652	-0.832752	2.385439
H	-0.142375	-4.807001	-1.285229
H	1.140255	3.169894	0.906954
O	2.622407	0.952268	-3.104531
H	1.666413	1.356433	-3.263774
O	3.641700	2.002692	-1.043496
H	4.136117	1.325435	-0.544799
H	3.022417	1.368326	-2.248646
H	2.943916	2.285569	-0.411143
O	-0.185651	-4.081749	-0.652709
H	-1.064776	-4.167758	-0.203867
O	-3.597112	-0.300032	1.687124
H	-2.734338	-0.028723	2.029534
O	1.839767	2.493495	0.951786
H	1.362173	1.639568	0.879563
O	-0.485360	4.050375	0.590231
H	-1.238564	3.855648	1.204793
H	-0.653123	4.920195	0.214506
O	-4.438206	2.169231	0.650172
H	-4.121086	1.996978	-0.254899
H	-4.327359	1.304610	1.083642
O	2.604574	-1.501065	-0.064712
H	2.477721	-2.359117	0.403197
H	3.420125	-1.072909	0.275288
O	4.652296	0.052055	0.746949
H	5.554002	-0.224313	0.937376
H	4.312074	0.483158	1.567089
O	-2.601671	-4.090246	0.509971
H	-2.953452	-3.294873	0.056948
H	-2.406661	-3.783410	1.401483
O	-2.480642	3.302635	2.179280
H	-2.075083	2.514518	2.555500
H	-3.180145	2.949502	1.581796
O	3.489162	1.287728	2.861395
H	2.863922	0.611323	3.145416
H	2.940979	1.882623	2.316031
O	-1.425848	-0.142785	-4.018192
H	-2.169676	0.310033	-3.600979
H	-1.116631	-0.749958	-3.324932
O	2.260784	-1.524103	-2.690742
H	2.465363	-1.591832	-1.723512
H	1.297069	-1.612298	-2.717336
O	1.953172	-3.856972	1.082519
H	1.571697	-3.599816	1.927366
H	1.180762	-4.013107	0.501161
O	-3.313181	-1.689754	-0.717142
H	-2.403658	-1.595491	-1.054091
H	-3.335431	-1.196218	0.125347
O	-0.824247	1.940422	-1.047607
H	-0.732988	2.760432	-0.507024
H	-0.414801	1.240999	-0.511311
O	-3.357119	1.253445	-1.850439
H	-3.471858	0.331999	-1.583778
H	-2.453497	1.483730	-1.548918
O	0.342256	1.883888	-3.473241
H	-0.223265	1.156814	-3.820056
H	-0.024650	2.020778	-2.567888
O	-0.646751	-1.644095	-1.731713
H	-0.430288	-2.551162	-1.409113
H	-0.282231	-1.049889	-1.063159

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	1.439567
B1	F4	1.411526
B1	F2	1.405785
B1	F3	1.424528
O5	H6	0.987145
H7	O11	1.028937
H8	O19	0.962858
H9	O17	0.963299
H10	O21	0.974085
O11	H12	1.050063
O11	H15	1.032304
O13	H16	0.983256
O13	H14	0.975615
O17	H18	0.990817
O19	H20	0.967074
O21	H22	0.981073
O23	H24	0.991424
O23	H25	0.962237
O26	H28	0.973526
O26	H27	0.974366
O29	H30	0.985537
O29	H31	0.981856
O32	H34	0.987031
O32	H33	0.962141
O35	H36	0.980611
O35	H37	0.962793
O38	H39	0.962885
O38	H40	0.985391
O41	H42	0.963907
O41	H43	0.975616
O44	H45	0.965604
O44	H46	0.972051
O47	H48	0.990946
O47	H49	0.968108
O50	H51	0.961987
O50	H52	0.979271
O53	H54	0.974501
O53	H55	0.976658
O56	H57	0.986395
O56	H58	0.971829
O59	H61	0.980040
O59	H60	0.966093
O62	H63	0.984241
O62	H64	0.986419
O65	H67	0.965878
O65	H66	0.986761

Solvation input


CPCM Dielectric	-0.14514733Eh
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	-1926.11546734	Eh
Nuclear Repulsion	3433.21100416	Eh
Electronic Energy	-5359.32647150	Eh
One Electron Energy	-9509.04046720	Eh
Two Electron Energy	4149.71399570	Eh
Potential Energy	-3839.99206404	Eh
Kinetic Energy	1913.87659671	Eh
Virial Ratio	2.00639481

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.79582	0.28136	1.07718
y	3.24116	-5.27698	-2.03583
z	-19.70119	20.95699	1.25580
μ [Debye]			6.66801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11546734	Eh
Dispersion correction	-0.03582949	Eh
Final Single Point Energy	-1925.90964917	Eh
CPCM Dielectric	-0.14514733	Eh
Nuclear Repulsion	3433.21100416	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF12_orca
B	0.013276	-0.432701	1.997749
F	-0.652838	-1.663107	1.863753
F	-0.930623	0.517766	2.482917
F	1.015798	-0.594291	2.979125
O	0.543723	0.048694	0.749031
H	1.298194	-0.502755	0.429856
H	2.499409	-0.056808	-2.949358
H	-3.994400	-0.833021	2.384899
H	-0.141459	-4.806724	-1.286887
H	1.140654	3.170926	0.906596
O	2.623256	0.952593	-3.105565
H	1.666748	1.355217	-3.265966
O	3.643219	2.002611	-1.044184
H	4.135831	1.324583	-0.544575
H	3.021459	1.370025	-2.249199
H	2.945890	2.287478	-0.412199
O	-0.185427	-4.082346	-0.653481
H	-1.064387	-4.169859	-0.204754
O	-3.600231	-0.298683	1.687474
H	-2.737264	-0.027942	2.030415
O	1.840121	2.494343	0.950888
H	1.361651	1.641319	0.882178
O	-0.484775	4.052371	0.590521
H	-1.239679	3.857936	1.203281
H	-0.653412	4.921453	0.213371
O	-4.437799	2.169450	0.649150
H	-4.119918	1.996339	-0.255270
H	-4.329772	1.305339	1.084222
O	2.604636	-1.499893	-0.064600
H	2.477034	-2.357697	0.403937
H	3.420160	-1.071373	0.275592
O	4.652410	0.053134	0.746161
H	5.553954	-0.224506	0.935871
H	4.312105	0.478361	1.568910
O	-2.601141	-4.091531	0.508069
H	-2.951430	-3.293589	0.059576
H	-2.407157	-3.789166	1.401405
O	-2.479752	3.303928	2.178781
H	-2.074390	2.515271	2.554108
H	-3.180282	2.951524	1.582311
O	3.490713	1.288936	2.861091
H	2.866481	0.612351	3.147493
H	2.940790	1.882554	2.316630
O	-1.425606	-0.143110	-4.018069
H	-2.170238	0.308956	-3.601106
H	-1.116459	-0.750500	-3.324932
O	2.264906	-1.524673	-2.692258
H	2.464876	-1.592336	-1.723906
H	1.301532	-1.615473	-2.723600
O	1.953213	-3.856124	1.082393
H	1.569678	-3.600651	1.927196
H	1.181506	-4.013314	0.500128
O	-3.315178	-1.690570	-0.716375
H	-2.405126	-1.595108	-1.052576
H	-3.337935	-1.197245	0.126499
O	-0.823860	1.940843	-1.048033
H	-0.732705	2.760522	-0.507430
H	-0.415081	1.241066	-0.511967
O	-3.356646	1.253532	-1.850758
H	-3.470218	0.331901	-1.583575
H	-2.452845	1.483798	-1.548405
O	0.342257	1.883394	-3.471931
H	-0.224331	1.156613	-3.817872
H	-0.023689	2.020350	-2.566046
O	-0.652851	-1.643569	-1.729084
H	-0.431713	-2.550051	-1.408261
H	-0.282552	-1.048640	-1.064435

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	1.439587
B1	F4	1.412183
B1	F2	1.405547
B1	F3	1.424683
O5	H6	0.987520
H7	O11	1.028897
H8	O19	0.962958
H9	O17	0.963255
H10	O21	0.974156
O11	H12	1.050115
O11	H15	1.032559
O13	H16	0.983271
O13	H14	0.975704
O17	H18	0.990750
O19	H20	0.967275
O21	H22	0.980461
O23	H24	0.991544
O23	H25	0.962281
O26	H28	0.973471
O26	H27	0.974162
O29	H30	0.985716
O29	H31	0.982059
O32	H34	0.986682
O32	H33	0.962214
O35	H36	0.980082
O35	H37	0.962862
O38	H39	0.962896
O38	H40	0.985245
O41	H42	0.964085
O41	H43	0.975313
O44	H45	0.965763
O44	H46	0.972077
O47	H48	0.991096
O47	H49	0.968151
O50	H51	0.962319
O50	H52	0.979425
O53	H54	0.974853
O53	H55	0.976895
O56	H57	0.986121
O56	H58	0.971676
O59	H61	0.980457
O59	H60	0.966276
O62	H63	0.984331
O62	H64	0.986560
O65	H67	0.965826
O65	H66	0.986681

Solvation input


CPCM Dielectric	-0.14530980Eh
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	-1926.11531011	Eh
Nuclear Repulsion	3432.57436449	Eh
Electronic Energy	-5358.68967460	Eh
One Electron Energy	-9507.77725315	Eh
Two Electron Energy	4149.08757855	Eh
Potential Energy	-3839.98556003	Eh
Kinetic Energy	1913.87024993	Eh
Virial Ratio	2.00639806

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.78801	0.29142	1.07943
y	3.25405	-5.29905	-2.04499
z	-19.70947	20.96459	1.25512
μ [Debye]			6.68763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11531011	Eh
Dispersion correction	-0.03581334	Eh
Final Single Point Energy	-1925.90964211	Eh
CPCM Dielectric	-0.1453098	Eh
Nuclear Repulsion	3432.57436449	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF12_orca
B	0.013283	-0.435973	2.000556
F	-0.648261	-1.668088	1.865412
F	-0.933793	0.510400	2.488461
F	1.019428	-0.596334	2.980293
O	0.541282	0.050910	0.752947
H	1.295617	-0.499562	0.431001
H	2.502273	-0.056389	-2.954187
H	-4.001120	-0.832628	2.385055
H	-0.139100	-4.807005	-1.290711
H	1.141677	3.173784	0.906460
O	2.624876	0.953474	-3.107649
H	1.667162	1.356089	-3.261309
O	3.645525	2.002442	-1.045085
H	4.136645	1.324810	-0.542887
H	3.025843	1.367407	-2.250321
H	2.947045	2.288266	-0.414875
O	-0.184297	-4.083934	-0.655978
H	-1.063152	-4.173726	-0.207500
O	-3.606783	-0.296716	1.688763
H	-2.743837	-0.026576	2.033014
O	1.840833	2.496858	0.952236
H	1.361577	1.645479	0.880700
O	-0.483933	4.056963	0.589870
H	-1.237922	3.862747	1.204263
H	-0.655943	4.925215	0.212114
O	-4.438929	2.169978	0.647139
H	-4.119840	1.996440	-0.256522
H	-4.332608	1.307137	1.084899
O	2.603133	-1.497906	-0.064878
H	2.474896	-2.356014	0.403384
H	3.418497	-1.069022	0.276105
O	4.651190	0.052095	0.745372
H	5.552927	-0.226172	0.933833
H	4.316192	0.483440	1.566536
O	-2.599171	-4.096183	0.505973
H	-2.948075	-3.296494	0.060659
H	-2.407451	-3.797000	1.400906
O	-2.479092	3.307134	2.176385
H	-2.073337	2.518718	2.551905
H	-3.178354	2.953742	1.579565
O	3.493102	1.288165	2.863720
H	2.867974	0.611896	3.149311
H	2.944386	1.882015	2.318946
O	-1.425029	-0.143772	-4.017702
H	-2.170527	0.307759	-3.601279
H	-1.116784	-0.751782	-3.324622
O	2.273408	-1.526219	-2.695570
H	2.467651	-1.590939	-1.725630
H	1.310965	-1.621722	-2.733524
O	1.953110	-3.855142	1.081295
H	1.567359	-3.601603	1.926137
H	1.181651	-4.013016	0.498607
O	-3.318351	-1.693675	-0.713002
H	-2.407432	-1.596021	-1.048696
H	-3.342552	-1.197526	0.128471
O	-0.823128	1.941541	-1.048523
H	-0.732736	2.761368	-0.509049
H	-0.415074	1.242080	-0.511829
O	-3.355494	1.254094	-1.850388
H	-3.467223	0.331989	-1.583099
H	-2.450621	1.483087	-1.548349
O	0.342224	1.881658	-3.469346
H	-0.224242	1.153971	-3.814101
H	-0.024718	2.019639	-2.563636
O	-0.664222	-1.641787	-1.724521
H	-0.438804	-2.548264	-1.407370
H	-0.287398	-1.047455	-1.063211

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	1.439572
B1	F4	1.413481
B1	F2	1.404995
B1	F3	1.425000
O5	H6	0.987770
H7	O11	1.028788
H8	O19	0.963081
H9	O17	0.963203
H10	O21	0.974240
O11	H12	1.050203
O11	H15	1.033018
O13	H16	0.983226
O13	H14	0.976006
O17	H18	0.990748
O19	H20	0.967554
O21	H22	0.979617
O23	H24	0.991816
O23	H25	0.962366
O26	H28	0.973361
O26	H27	0.973928
O29	H30	0.985933
O29	H31	0.982359
O32	H34	0.986201
O32	H33	0.962330
O35	H36	0.979562
O35	H37	0.962898
O38	H39	0.962939
O38	H40	0.984910
O41	H42	0.964203
O41	H43	0.974949
O44	H45	0.965948
O44	H46	0.972137
O47	H48	0.991314
O47	H49	0.967914
O50	H51	0.962727
O50	H52	0.979591
O53	H54	0.975705
O53	H55	0.977152
O56	H57	0.985555
O56	H58	0.971491
O59	H61	0.981051
O59	H60	0.966543
O62	H63	0.984514
O62	H64	0.986912
O65	H67	0.965690
O65	H66	0.986458

Solvation input


CPCM Dielectric	-0.14567887Eh
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	-1926.11501220	Eh
Nuclear Repulsion	3431.16449585	Eh
Electronic Energy	-5357.27950805	Eh
One Electron Energy	-9504.96647222	Eh
Two Electron Energy	4147.68696417	Eh
Potential Energy	-3839.97744768	Eh
Kinetic Energy	1913.86243548	Eh
Virial Ratio	2.00640202

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.78188	0.31263	1.09452
y	3.29583	-5.33417	-2.03834
z	-19.74819	20.97985	1.23166
μ [Debye]			6.66213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.1150122	Eh
Dispersion correction	-0.03577978	Eh
Final Single Point Energy	-1925.90967329	Eh
CPCM Dielectric	-0.14567887	Eh
Nuclear Repulsion	3431.16449585	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF12_orca
B	0.013149	-0.436287	2.000910
F	-0.648072	-1.668384	1.865460
F	-0.933769	0.509867	2.489527
F	1.019331	-0.597059	2.980735
O	0.540881	0.051093	0.753428
H	1.294541	-0.499617	0.431217
H	2.504884	-0.056281	-2.953082
H	-4.003553	-0.831598	2.385910
H	-0.138480	-4.807613	-1.292093
H	1.141837	3.175071	0.906760
O	2.625970	0.953399	-3.107868
H	1.667899	1.354402	-3.264203
O	3.646104	2.002417	-1.045400
H	4.136807	1.324173	-0.543617
H	3.024881	1.369368	-2.250664
H	2.948076	2.288431	-0.415010
O	-0.183502	-4.084643	-0.657213
H	-1.062196	-4.174486	-0.208324
O	-3.608525	-0.296342	1.689560
H	-2.745636	-0.026624	2.034033
O	1.841192	2.498429	0.952293
H	1.362011	1.646632	0.882767
O	-0.483533	4.058875	0.589623
H	-1.238361	3.863854	1.202674
H	-0.655884	4.927006	0.211744
O	-4.439311	2.170509	0.646333
H	-4.120415	1.996788	-0.257448
H	-4.332965	1.307714	1.084165
O	2.602272	-1.497178	-0.065713
H	2.474466	-2.355173	0.402751
H	3.417838	-1.068159	0.274657
O	4.650908	0.052767	0.744299
H	5.552480	-0.226092	0.932648
H	4.314837	0.480584	1.566974
O	-2.598510	-4.098220	0.505251
H	-2.948598	-3.298735	0.059900
H	-2.406855	-3.799168	1.400199
O	-2.478701	3.307632	2.175583
H	-2.073204	2.518903	2.550716
H	-3.178574	2.954775	1.579191
O	3.494283	1.288624	2.864462
H	2.869234	0.612519	3.150389
H	2.945420	1.882675	2.320010
O	-1.424568	-0.144111	-4.016940
H	-2.170185	0.307452	-3.600936
H	-1.116996	-0.752240	-3.323635
O	2.275524	-1.526869	-2.696360
H	2.468833	-1.591592	-1.726340
H	1.313467	-1.622638	-2.735897
O	1.953183	-3.854804	1.080392
H	1.567266	-3.601366	1.925024
H	1.181828	-4.012939	0.497702
O	-3.319193	-1.694281	-0.711707
H	-2.408087	-1.596827	-1.047284
H	-3.343404	-1.198731	0.129960
O	-0.823095	1.941933	-1.047697
H	-0.732582	2.762299	-0.509141
H	-0.415360	1.242862	-0.510123
O	-3.354590	1.253753	-1.850722
H	-3.466280	0.331999	-1.582442
H	-2.450322	1.483554	-1.547795
O	0.342672	1.880689	-3.467818
H	-0.224539	1.153860	-3.813255
H	-0.023664	2.017797	-2.561627
O	-0.667510	-1.641366	-1.722907
H	-0.440762	-2.547850	-1.407154
H	-0.289882	-1.047281	-1.061903

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	1.439532
B1	F4	1.413615
B1	F2	1.404857
B1	F3	1.424994
O5	H6	0.987474
H7	O11	1.028627
H8	O19	0.963042
H9	O17	0.963216
H10	O21	0.974174
O11	H12	1.050307
O11	H15	1.032937
O13	H16	0.983076
O13	H14	0.976007
O17	H18	0.990796
O19	H20	0.967464
O21	H22	0.979799
O23	H24	0.991781
O23	H25	0.962366
O26	H28	0.973356
O26	H27	0.974009
O29	H30	0.985874
O29	H31	0.982373
O32	H34	0.986289
O32	H33	0.962325
O35	H36	0.979834
O35	H37	0.962858
O38	H39	0.962936
O38	H40	0.984893
O41	H42	0.964136
O41	H43	0.974974
O44	H45	0.965874
O44	H46	0.972159
O47	H48	0.991209
O47	H49	0.967620
O50	H51	0.962583
O50	H52	0.979552
O53	H54	0.975819
O53	H55	0.977016
O56	H57	0.985513
O56	H58	0.971563
O59	H61	0.980956
O59	H60	0.966478
O62	H63	0.984548
O62	H64	0.987007
O65	H67	0.965643
O65	H66	0.986320

Solvation input


CPCM Dielectric	-0.14563946Eh
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	-1926.11498182	Eh
Nuclear Repulsion	3430.84115600	Eh
Electronic Energy	-5356.95613782	Eh
One Electron Energy	-9504.32806494	Eh
Two Electron Energy	4147.37192712	Eh
Potential Energy	-3839.98103242	Eh
Kinetic Energy	1913.86605060	Eh
Virial Ratio	2.00640010

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.77821	0.31438	1.09260
y	3.29680	-5.33815	-2.04135
z	-19.75387	20.98282	1.22894
μ [Debye]			6.66281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11498182	Eh
Dispersion correction	-0.03577103	Eh
Final Single Point Energy	-1925.90973145	Eh
CPCM Dielectric	-0.14563946	Eh
Nuclear Repulsion	3430.841156	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF12_orca
B	0.012624	-0.435893	2.001550
F	-0.647063	-1.668600	1.865708
F	-0.934214	0.509401	2.491556
F	1.019178	-0.596164	2.981058
O	0.539094	0.052063	0.753842
H	1.291937	-0.498497	0.431221
H	2.508881	-0.055764	-2.955241
H	-4.008622	-0.830409	2.387751
H	-0.136206	-4.808341	-1.296017
H	1.143487	3.178916	0.907099
O	2.627766	0.953958	-3.108205
H	1.668681	1.353888	-3.262659
O	3.647550	2.001777	-1.045920
H	4.137300	1.323604	-0.543239
H	3.027486	1.369050	-2.251261
H	2.949627	2.289209	-0.416520
O	-0.181860	-4.086378	-0.659961
H	-1.060422	-4.177512	-0.211026
O	-3.612943	-0.294856	1.692122
H	-2.749906	-0.026727	2.036670
O	1.842345	2.501950	0.952585
H	1.362604	1.649696	0.886731
O	-0.482532	4.063421	0.588750
H	-1.237867	3.866792	1.200386
H	-0.656177	4.930909	0.210030
O	-4.440122	2.172597	0.644528
H	-4.120499	1.997226	-0.258821
H	-4.335518	1.309737	1.082746
O	2.599462	-1.495208	-0.067648
H	2.472385	-2.353179	0.400593
H	3.415076	-1.066412	0.272531
O	4.649503	0.053005	0.742564
H	5.551062	-0.226923	0.929203
H	4.313636	0.477684	1.567234
O	-2.597642	-4.103226	0.501950
H	-2.949208	-3.301356	0.060844
H	-2.405821	-3.809636	1.398705
O	-2.477929	3.308567	2.173613
H	-2.072813	2.519408	2.548249
H	-3.178495	2.956586	1.577504
O	3.496608	1.289690	2.865766
H	2.872521	0.612985	3.151995
H	2.946504	1.884495	2.323364
O	-1.423901	-0.145822	-4.014140
H	-2.169532	0.305672	-3.598496
H	-1.116968	-0.753767	-3.320287
O	2.281760	-1.528065	-2.697839
H	2.469946	-1.592648	-1.727018
H	1.320829	-1.627348	-2.744215
O	1.953342	-3.853946	1.078007
H	1.566086	-3.601563	1.921950
H	1.183255	-4.013576	0.494162
O	-3.321584	-1.696134	-0.708304
H	-2.410878	-1.597396	-1.044667
H	-3.346576	-1.200882	0.133120
O	-0.822767	1.943188	-1.045466
H	-0.732789	2.764246	-0.507821
H	-0.415400	1.244648	-0.506539
O	-3.352863	1.253569	-1.850292
H	-3.464587	0.331789	-1.582858
H	-2.449005	1.483994	-1.547669
O	0.343403	1.877923	-3.464906
H	-0.222761	1.150133	-3.810067
H	-0.023818	2.016181	-2.559082
O	-0.677123	-1.640910	-1.717471
H	-0.442946	-2.546650	-1.405800
H	-0.292126	-1.045996	-1.061321

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	1.439461
B1	F4	1.413603
B1	F2	1.404709
B1	F3	1.424847
O5	H6	0.986901
H7	O11	1.028139
H8	O19	0.962953
H9	O17	0.963266
H10	O21	0.974040
O11	H12	1.050545
O11	H15	1.032681
O13	H16	0.982781
O13	H14	0.975942
O17	H18	0.990817
O19	H20	0.967181
O21	H22	0.980217
O23	H24	0.991611
O23	H25	0.962350
O26	H28	0.973398
O26	H27	0.974142
O29	H30	0.985653
O29	H31	0.982249
O32	H34	0.986529
O32	H33	0.962290
O35	H36	0.980392
O35	H37	0.962891
O38	H39	0.962935
O38	H40	0.984901
O41	H42	0.964023
O41	H43	0.974991
O44	H45	0.965698
O44	H46	0.972233
O47	H48	0.990999
O47	H49	0.967159
O50	H51	0.962239
O50	H52	0.979485
O53	H54	0.975846
O53	H55	0.976675
O56	H57	0.985543
O56	H58	0.971776
O59	H61	0.980630
O59	H60	0.966272
O62	H63	0.984559
O62	H64	0.987159
O65	H67	0.965753
O65	H66	0.986074

Solvation input


CPCM Dielectric	-0.14562171Eh
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	-1926.11475482	Eh
Nuclear Repulsion	3430.20005672	Eh
Electronic Energy	-5356.31481154	Eh
One Electron Energy	-9503.07358054	Eh
Two Electron Energy	4146.75876900	Eh
Potential Energy	-3839.98519708	Eh
Kinetic Energy	1913.87044227	Eh
Virial Ratio	2.00639767

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.78329	0.32547	1.10876
y	3.28474	-5.33497	-2.05024
z	-19.76989	20.98481	1.21492
μ [Debye]			6.68104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11475482	Eh
Dispersion correction	-0.03575143	Eh
Final Single Point Energy	-1925.90970667	Eh
CPCM Dielectric	-0.14562171	Eh
Nuclear Repulsion	3430.20005672	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF12_orca
B	0.011928	-0.434551	2.002260
F	-0.646557	-1.667828	1.864982
F	-0.935152	0.509404	2.493893
F	1.019217	-0.594910	2.980792
O	0.537276	0.055155	0.754790
H	1.289653	-0.495204	0.430673
H	2.513452	-0.055445	-2.954663
H	-4.013975	-0.828559	2.390246
H	-0.133724	-4.808819	-1.300090
H	1.145376	3.182443	0.907543
O	2.629683	0.954020	-3.108225
H	1.669465	1.351666	-3.263916
O	3.649062	2.001378	-1.045690
H	4.136892	1.321729	-0.542970
H	3.027853	1.370974	-2.251465
H	2.951842	2.290822	-0.416597
O	-0.180445	-4.087965	-0.662863
H	-1.059024	-4.180801	-0.214429
O	-3.617003	-0.293905	1.694681
H	-2.754089	-0.026473	2.039763
O	1.843526	2.504921	0.954459
H	1.363690	1.653181	0.886284
O	-0.481905	4.067470	0.587963
H	-1.236853	3.870000	1.199560
H	-0.656670	4.934306	0.208292
O	-4.440978	2.174480	0.642132
H	-4.119915	1.997160	-0.260379
H	-4.337267	1.312201	1.081690
O	2.596000	-1.493462	-0.069488
H	2.469772	-2.351619	0.398500
H	3.412044	-1.065184	0.270120
O	4.647628	0.052492	0.741737
H	5.549359	-0.228228	0.926347
H	4.314207	0.479216	1.566276
O	-2.596675	-4.107936	0.499168
H	-2.948164	-3.305014	0.059962
H	-2.405479	-3.817331	1.396969
O	-2.477772	3.308993	2.171364
H	-2.072064	2.519604	2.544864
H	-3.178539	2.957498	1.575232
O	3.498308	1.288809	2.867314
H	2.872788	0.613377	3.153365
H	2.949719	1.885277	2.325427
O	-1.422331	-0.148091	-4.010993
H	-2.168596	0.303909	-3.596906
H	-1.117235	-0.755850	-3.316020
O	2.287343	-1.529782	-2.699851
H	2.469632	-1.592865	-1.727713
H	1.327293	-1.631572	-2.753421
O	1.953529	-3.853815	1.075026
H	1.565921	-3.602206	1.919039
H	1.183926	-4.014102	0.490724
O	-3.323547	-1.699113	-0.704816
H	-2.412246	-1.600430	-1.040246
H	-3.350401	-1.202761	0.135743
O	-0.822426	1.944258	-1.042869
H	-0.730733	2.766564	-0.507368
H	-0.415694	1.246354	-0.502431
O	-3.351104	1.252375	-1.850951
H	-3.463251	0.331434	-1.581123
H	-2.448701	1.485226	-1.546058
O	0.344521	1.875227	-3.461664
H	-0.223146	1.148702	-3.807089
H	-0.020899	2.012972	-2.555051
O	-0.684666	-1.640032	-1.712696
H	-0.446109	-2.545915	-1.405307
H	-0.295064	-1.045630	-1.058943

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	1.413461
B1	O5	1.439439
B1	F2	1.404785
B1	F3	1.424681
O5	H6	0.986924
H7	O11	1.027672
H8	O19	0.962939
H9	O17	0.963261
H10	O21	0.973987
O11	H12	1.050895
O11	H15	1.032680
O13	H16	0.982676
O13	H14	0.976027
O17	H18	0.990764
O19	H20	0.967069
O21	H22	0.979975
O23	H24	0.991459
O23	H25	0.962340
O26	H28	0.973392
O26	H27	0.974192
O29	H30	0.985586
O29	H31	0.982183
O32	H34	0.986472
O32	H33	0.962291
O35	H36	0.980372
O35	H37	0.962836
O38	H39	0.962931
O38	H40	0.984884
O41	H42	0.964007
O41	H43	0.974867
O44	H45	0.965755
O44	H46	0.972338
O47	H48	0.991091
O47	H49	0.966916
O50	H51	0.962240
O50	H52	0.979484
O53	H54	0.976074
O53	H55	0.976538
O56	H57	0.985574
O56	H58	0.971892
O59	H61	0.980566
O59	H60	0.966187
O62	H63	0.984583
O62	H64	0.987144
O65	H67	0.965659
O65	H66	0.985911

Solvation input


CPCM Dielectric	-0.14562223Eh
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	-1926.11463329	Eh
Nuclear Repulsion	3429.71606944	Eh
Electronic Energy	-5355.83070273	Eh
One Electron Energy	-9502.12701720	Eh
Two Electron Energy	4146.29631447	Eh
Potential Energy	-3839.98655298	Eh
Kinetic Energy	1913.87191970	Eh
Virial Ratio	2.00639683

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.78967	0.33170	1.12137
y	3.27829	-5.32482	-2.04653
z	-19.78674	20.98646	1.19971
μ [Debye]			6.66954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11463329	Eh
Dispersion correction	-0.03573693	Eh
Final Single Point Energy	-1925.9097231	Eh
CPCM Dielectric	-0.14562223	Eh
Nuclear Repulsion	3429.71606944	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF12_orca
B	0.011928	-0.434551	2.002260
F	-0.646557	-1.667828	1.864982
F	-0.935152	0.509404	2.493893
F	1.019217	-0.594910	2.980792
O	0.537276	0.055155	0.754790
H	1.289653	-0.495204	0.430673
H	2.513452	-0.055445	-2.954663
H	-4.013975	-0.828559	2.390246
H	-0.133724	-4.808819	-1.300090
H	1.145376	3.182443	0.907543
O	2.629683	0.954020	-3.108225
H	1.669465	1.351666	-3.263916
O	3.649062	2.001378	-1.045690
H	4.136892	1.321729	-0.542970
H	3.027853	1.370974	-2.251465
H	2.951842	2.290822	-0.416597
O	-0.180445	-4.087965	-0.662863
H	-1.059024	-4.180801	-0.214429
O	-3.617003	-0.293905	1.694681
H	-2.754089	-0.026473	2.039763
O	1.843526	2.504921	0.954459
H	1.363690	1.653181	0.886284
O	-0.481905	4.067470	0.587963
H	-1.236853	3.870000	1.199560
H	-0.656670	4.934306	0.208292
O	-4.440978	2.174480	0.642132
H	-4.119915	1.997160	-0.260379
H	-4.337267	1.312201	1.081690
O	2.596000	-1.493462	-0.069488
H	2.469772	-2.351619	0.398500
H	3.412044	-1.065184	0.270120
O	4.647628	0.052492	0.741737
H	5.549359	-0.228228	0.926347
H	4.314207	0.479216	1.566276
O	-2.596675	-4.107936	0.499168
H	-2.948164	-3.305014	0.059962
H	-2.405479	-3.817331	1.396969
O	-2.477772	3.308993	2.171364
H	-2.072064	2.519604	2.544864
H	-3.178539	2.957498	1.575232
O	3.498308	1.288809	2.867314
H	2.872788	0.613377	3.153365
H	2.949719	1.885277	2.325427
O	-1.422331	-0.148091	-4.010993
H	-2.168596	0.303909	-3.596906
H	-1.117235	-0.755850	-3.316020
O	2.287343	-1.529782	-2.699851
H	2.469632	-1.592865	-1.727713
H	1.327293	-1.631572	-2.753421
O	1.953529	-3.853815	1.075026
H	1.565921	-3.602206	1.919039
H	1.183926	-4.014102	0.490724
O	-3.323547	-1.699113	-0.704816
H	-2.412246	-1.600430	-1.040246
H	-3.350401	-1.202761	0.135743
O	-0.822426	1.944258	-1.042869
H	-0.730733	2.766564	-0.507368
H	-0.415694	1.246354	-0.502431
O	-3.351104	1.252375	-1.850951
H	-3.463251	0.331434	-1.581123
H	-2.448701	1.485226	-1.546058
O	0.344521	1.875227	-3.461664
H	-0.223146	1.148702	-3.807089
H	-0.020899	2.012972	-2.555051
O	-0.684666	-1.640032	-1.712696
H	-0.446109	-2.545915	-1.405307
H	-0.295064	-1.045630	-1.058943

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	1.413461
B1	O5	1.439439
B1	F2	1.404785
B1	F3	1.424681
O5	H6	0.986924
H7	O11	1.027672
H8	O19	0.962939
H9	O17	0.963261
H10	O21	0.973987
O11	H12	1.050895
O11	H15	1.032680
O13	H16	0.982676
O13	H14	0.976027
O17	H18	0.990764
O19	H20	0.967069
O21	H22	0.979975
O23	H24	0.991459
O23	H25	0.962340
O26	H28	0.973392
O26	H27	0.974192
O29	H30	0.985586
O29	H31	0.982183
O32	H34	0.986472
O32	H33	0.962291
O35	H36	0.980372
O35	H37	0.962836
O38	H39	0.962931
O38	H40	0.984884
O41	H42	0.964007
O41	H43	0.974867
O44	H45	0.965755
O44	H46	0.972338
O47	H48	0.991091
O47	H49	0.966916
O50	H51	0.962240
O50	H52	0.979484
O53	H54	0.976074
O53	H55	0.976538
O56	H57	0.985574
O56	H58	0.971892
O59	H61	0.980566
O59	H60	0.966187
O62	H63	0.984583
O62	H64	0.987144
O65	H67	0.965659
O65	H66	0.985911

Solvation input


CPCM Dielectric	-0.14562310Eh
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	-1926.11463449	Eh
Nuclear Repulsion	3429.71606944	Eh
Electronic Energy	-5355.83070393	Eh
One Electron Energy	-9502.12699803	Eh
Two Electron Energy	4146.29629410	Eh
Potential Energy	-3839.98649597	Eh
Kinetic Energy	1913.87186148	Eh
Virial Ratio	2.00639686

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.78967	0.33204	1.12171
y	3.27829	-5.32471	-2.04642
z	-19.78674	20.98656	1.19981
μ [Debye]			6.66980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11463449	Eh
Dispersion correction	-0.03573693	Eh
Final Single Point Energy	-1925.9097243	Eh
CPCM Dielectric	-0.1456231	Eh
Nuclear Repulsion	3429.71606944	Eh

Report data

This HTML file

Title:	/21H2O/21-agua-BF3/Neutral/water CONF12_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495623
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 )

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