/9H2O/9Agua-BF3/gas CONF105

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF105_orca
B	0.747999	-0.654496	-1.029229
F	0.590421	-1.432671	-2.146422
F	1.679879	-1.181759	-0.134546
F	1.192859	0.639387	-1.443378
O	-0.552955	-0.543586	-0.316444
H	-1.330737	0.032386	-0.773792
H	-0.536877	-0.297190	0.703023
H	-0.825484	2.902254	0.638883
H	1.611342	3.565695	-0.085163
H	0.757647	-3.028297	0.654094
O	-0.588604	0.101387	2.083714
H	0.324970	0.391456	2.313401
O	-2.282818	0.920229	-1.252291
H	-1.953595	1.229912	-2.120050
H	-0.783445	-0.714864	2.611745
H	-2.228095	1.671280	-0.614409
O	1.146171	2.804177	0.267056
H	1.181335	2.117921	-0.418442
O	-1.748350	2.640325	0.765462
H	-1.714322	2.002264	1.487750
O	-0.004360	-3.541841	0.939973
H	-0.645818	-3.417127	0.235795
O	-0.907402	1.364236	-3.594203
H	-1.069170	0.580297	-4.124575
H	-0.031195	1.226961	-3.222001
O	-0.973750	-2.279766	3.171060
H	-0.476415	-2.558544	3.941537
H	-0.657758	-2.830716	2.424675
O	1.961574	0.942659	2.271088
H	2.401052	0.300549	1.706359
H	1.858030	1.732023	1.716778

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	F3	1.395301
B1	F2	1.370587
B1	F4	1.429529
B1	O5	1.487563
O5	H7	1.048943
O5	H6	1.070447
H8	O19	0.967631
H9	O17	0.959350
H10	O21	0.962346
O11	H15	0.991486
O11	H12	0.985654
O13	H16	0.986897
O13	H14	0.978416
O17	H18	0.970614
O19	H20	0.964355
O21	H22	0.960671
O23	H24	0.960221
O23	H25	0.961830
O26	H28	0.980045
O26	H27	0.958485
O29	H31	0.970091
O29	H30	0.961439

Total SCF energy

	Value	Units
Total Energy	-1010.54798285	Eh
Nuclear Repulsion	1093.10049432	Eh
Electronic Energy	-2103.64847717	Eh
One Electron Energy	-3578.39114500	Eh
Two Electron Energy	1474.74266783	Eh
Potential Energy	-2014.98607456	Eh
Kinetic Energy	1004.43809171	Eh
Virial Ratio	2.00608289

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.07912	9.04801	0.96890
y	7.02948	-6.53908	0.49039
z	11.24699	-11.30538	-0.05838
μ [Debye]			2.76420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.54798285	Eh
Dispersion correction	-0.0135099	Eh
Final Single Point Energy	-1010.4555954	Eh
Nuclear Repulsion	1093.10049432	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF105_orca
B	0.746078	-0.655721	-1.029274
F	0.587541	-1.432800	-2.147039
F	1.678037	-1.184816	-0.134908
F	1.192259	0.638904	-1.441003
O	-0.554611	-0.545012	-0.316223
H	-1.332251	0.030680	-0.773703
H	-0.537486	-0.296889	0.702446
H	-0.822798	2.903937	0.640093
H	1.610892	3.566300	-0.081329
H	0.758547	-3.023001	0.651110
O	-0.589181	0.100976	2.083535
H	0.322774	0.396999	2.313030
O	-2.282932	0.919580	-1.253173
H	-1.953238	1.231028	-2.119918
H	-0.779412	-0.714847	2.613354
H	-2.229975	1.669954	-0.614837
O	1.144244	2.804539	0.268049
H	1.183234	2.118291	-0.416982
O	-1.745415	2.640314	0.763998
H	-1.712023	2.004338	1.488359
O	-0.000227	-3.540293	0.939973
H	-0.643765	-3.420044	0.236819
O	-0.908315	1.363551	-3.595919
H	-1.068871	0.577178	-4.122996
H	-0.030058	1.229988	-3.225147
O	-0.974994	-2.280215	3.169620
H	-0.482206	-2.559432	3.942569
H	-0.654673	-2.830532	2.425037
O	1.961310	0.940954	2.270216
H	2.403477	0.300436	1.705721
H	1.856164	1.730205	1.715968

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	F3	1.395844
B1	F2	1.370542
B1	F4	1.429913
B1	O5	1.487444
O5	H7	1.048592
O5	H6	1.070249
H8	O19	0.967508
H9	O17	0.959221
H10	O21	0.962689
O11	H15	0.991193
O11	H12	0.985880
O13	H16	0.986579
O13	H14	0.978236
O17	H18	0.970425
O19	H20	0.964510
O21	H22	0.960743
O23	H24	0.960193
O23	H25	0.962625
O26	H28	0.979724
O26	H27	0.958255
O29	H31	0.970136
O29	H30	0.961473

Total SCF energy

	Value	Units
Total Energy	-1010.54802595	Eh
Nuclear Repulsion	1093.19072406	Eh
Electronic Energy	-2103.73875001	Eh
One Electron Energy	-3578.58156416	Eh
Two Electron Energy	1474.84281415	Eh
Potential Energy	-2014.98556549	Eh
Kinetic Energy	1004.43753954	Eh
Virial Ratio	2.00608349

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.05989	9.03411	0.97421
y	7.04915	-6.54594	0.50321
z	11.25264	-11.30495	-0.05232
μ [Debye]			2.79025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.54802595	Eh
Dispersion correction	-0.01351089	Eh
Final Single Point Energy	-1010.45560161	Eh
Nuclear Repulsion	1093.19072406	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF105_orca
B	0.743761	-0.656425	-1.029055
F	0.584417	-1.431734	-2.147840
F	1.676002	-1.187780	-0.135533
F	1.191769	0.638802	-1.437924
O	-0.556754	-0.546009	-0.315885
H	-1.333808	0.029774	-0.773842
H	-0.539334	-0.297022	0.702322
H	-0.820226	2.903596	0.638980
H	1.610856	3.567022	-0.077808
H	0.759898	-3.017105	0.649074
O	-0.588177	0.102414	2.083443
H	0.326076	0.391533	2.312326
O	-2.283774	0.919531	-1.253424
H	-1.954521	1.229787	-2.120637
H	-0.783210	-0.713080	2.611801
H	-2.228498	1.670518	-0.616463
O	1.144238	2.804850	0.270477
H	1.181039	2.119819	-0.415785
O	-1.743167	2.641750	0.764416
H	-1.709418	2.004896	1.488032
O	0.005058	-3.539068	0.940714
H	-0.640800	-3.423575	0.238813
O	-0.908978	1.363143	-3.597982
H	-1.068568	0.573777	-4.120956
H	-0.029620	1.232809	-3.227809
O	-0.975407	-2.279412	3.168614
H	-0.486406	-2.560312	3.943209
H	-0.653210	-2.829359	2.424726
O	1.961922	0.941464	2.270152
H	2.404640	0.300301	1.706743
H	1.856333	1.729655	1.714549

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	F3	1.396350
B1	F2	1.370465
B1	F4	1.430209
B1	O5	1.487327
O5	H7	1.048353
O5	H6	1.070076
H8	O19	0.967532
H9	O17	0.959136
H10	O21	0.962955
O11	H15	0.991075
O11	H12	0.985817
O13	H16	0.986284
O13	H14	0.978123
O17	H18	0.970349
O19	H20	0.964542
O21	H22	0.960800
O23	H24	0.960244
O23	H25	0.962957
O26	H28	0.979603
O26	H27	0.958136
O29	H31	0.970097
O29	H30	0.961519

Total SCF energy

	Value	Units
Total Energy	-1010.54807678	Eh
Nuclear Repulsion	1093.21664555	Eh
Electronic Energy	-2103.76472233	Eh
One Electron Energy	-3578.62528907	Eh
Two Electron Energy	1474.86056674	Eh
Potential Energy	-2014.98513088	Eh
Kinetic Energy	1004.43705410	Eh
Virial Ratio	2.00608403

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.04730	9.01789	0.97059
y	7.04890	-6.54976	0.49914
z	11.24651	-11.30421	-0.05770
μ [Debye]			2.77803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.54807678	Eh
Dispersion correction	-0.01351282	Eh
Final Single Point Energy	-1010.45561408	Eh
Nuclear Repulsion	1093.21664555	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF105_orca
B	0.742099	-0.655722	-1.029531
F	0.582575	-1.429888	-2.148952
F	1.675246	-1.187419	-0.137153
F	1.189586	0.639793	-1.437307
O	-0.558074	-0.546401	-0.315794
H	-1.335063	0.029382	-0.773841
H	-0.540205	-0.296931	0.702338
H	-0.818532	2.903332	0.638110
H	1.611710	3.567493	-0.075556
H	0.761164	-3.015047	0.649909
O	-0.588218	0.102813	2.083664
H	0.326036	0.392329	2.312092
O	-2.284637	0.919917	-1.253871
H	-1.954926	1.229562	-2.121178
H	-0.782553	-0.712868	2.612030
H	-2.228222	1.671098	-0.617128
O	1.145384	2.804886	0.272402
H	1.180668	2.120565	-0.414812
O	-1.741877	2.642619	0.764237
H	-1.708330	2.005487	1.487470
O	0.008217	-3.539191	0.941948
H	-0.637751	-3.427161	0.239716
O	-0.909190	1.362222	-3.599284
H	-1.067877	0.571172	-4.120099
H	-0.030436	1.233498	-3.228851
O	-0.976748	-2.279665	3.167965
H	-0.489915	-2.561334	3.943837
H	-0.652482	-2.828832	2.424188
O	1.962354	0.940336	2.269813
H	2.405162	0.299441	1.706289
H	1.856972	1.729093	1.714805

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	F3	1.396354
B1	F2	1.370359
B1	F4	1.429995
B1	O5	1.487219
O5	H7	1.048402
O5	H6	1.070068
H8	O19	0.967701
H9	O17	0.959221
H10	O21	0.962779
O11	H15	0.991096
O11	H12	0.985829
O13	H16	0.986356
O13	H14	0.978167
O17	H18	0.970465
O19	H20	0.964432
O21	H22	0.960706
O23	H24	0.960307
O23	H25	0.962288
O26	H28	0.979764
O26	H27	0.958291
O29	H31	0.970194
O29	H30	0.961449

Total SCF energy

	Value	Units
Total Energy	-1010.54810253	Eh
Nuclear Repulsion	1093.21644134	Eh
Electronic Energy	-2103.76454387	Eh
One Electron Energy	-3578.62151879	Eh
Two Electron Energy	1474.85697492	Eh
Potential Energy	-2014.98558891	Eh
Kinetic Energy	1004.43748638	Eh
Virial Ratio	2.00608362

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.03362	9.00606	0.97244
y	7.04002	-6.54246	0.49756
z	11.25277	-11.30945	-0.05668
μ [Debye]			2.78025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.54810253	Eh
Dispersion correction	-0.01351257	Eh
Final Single Point Energy	-1010.4556226	Eh
Nuclear Repulsion	1093.21644134	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF105_orca
B	0.737233	-0.653841	-1.030861
F	0.576689	-1.424950	-2.152057
F	1.671884	-1.187456	-0.141236
F	1.183748	0.642535	-1.435235
O	-0.562098	-0.547274	-0.315500
H	-1.338708	0.028564	-0.773675
H	-0.542901	-0.296506	0.702358
H	-0.813452	2.904248	0.638172
H	1.614336	3.568916	-0.068623
H	0.765619	-3.007638	0.651068
O	-0.587915	0.104045	2.083967
H	0.327397	0.391027	2.311528
O	-2.286906	0.921337	-1.255316
H	-1.956404	1.229885	-2.122760
H	-0.783906	-0.711385	2.612149
H	-2.228822	1.672897	-0.619092
O	1.147301	2.805459	0.276835
H	1.183488	2.122162	-0.411546
O	-1.737515	2.644228	0.762026
H	-1.706271	2.008265	1.486247
O	0.018878	-3.538653	0.946158
H	-0.628309	-3.439274	0.243096
O	-0.911244	1.358664	-3.603006
H	-1.066061	0.562352	-4.117145
H	-0.032127	1.237264	-3.232811
O	-0.979861	-2.279810	3.165288
H	-0.500493	-2.563776	3.945224
H	-0.650267	-2.828318	2.423048
O	1.963590	0.937553	2.268938
H	2.406844	0.297023	1.705500
H	1.858410	1.727086	1.714737

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	F3	1.396335
B1	F2	1.370206
B1	F4	1.429505
B1	O5	1.487064
O5	H7	1.048469
O5	H6	1.069877
H8	O19	0.967906
H9	O17	0.959338
H10	O21	0.962641
O11	H15	0.991118
O11	H12	0.985870
O13	H16	0.986406
O13	H14	0.978209
O17	H18	0.970604
O19	H20	0.964324
O21	H22	0.960741
O23	H24	0.960427
O23	H25	0.961576
O26	H28	0.980007
O26	H27	0.958504
O29	H31	0.970342
O29	H30	0.961361

Total SCF energy

	Value	Units
Total Energy	-1010.54819245	Eh
Nuclear Repulsion	1093.28280659	Eh
Electronic Energy	-2103.83099904	Eh
One Electron Energy	-3578.76184492	Eh
Two Electron Energy	1474.93084589	Eh
Potential Energy	-2014.98637990	Eh
Kinetic Energy	1004.43818745	Eh
Virial Ratio	2.00608301

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.99117	8.96872	0.97755
y	7.01706	-6.52349	0.49356
z	11.27379	-11.32256	-0.04877
μ [Debye]			2.78623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.54819245	Eh
Dispersion correction	-0.01351088	Eh
Final Single Point Energy	-1010.45564319	Eh
Nuclear Repulsion	1093.28280659	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF105_orca
B	0.733214	-0.651982	-1.031930
F	0.571745	-1.420875	-2.154603
F	1.668292	-1.187878	-0.144155
F	1.180133	0.644909	-1.433304
O	-0.565745	-0.547082	-0.315538
H	-1.341403	0.029329	-0.773838
H	-0.545497	-0.295447	0.702082
H	-0.809622	2.904503	0.637192
H	1.617982	3.569695	-0.063744
H	0.770143	-2.999972	0.652430
O	-0.588438	0.104215	2.084018
H	0.327101	0.391140	2.310970
O	-2.289024	0.923690	-1.255931
H	-1.959284	1.229367	-2.124633
H	-0.784155	-0.711219	2.612071
H	-2.226928	1.676279	-0.621442
O	1.151458	2.805807	0.281261
H	1.183706	2.124356	-0.409148
O	-1.734362	2.646730	0.760565
H	-1.704918	2.010677	1.484806
O	0.029693	-3.538459	0.950500
H	-0.618615	-3.451886	0.246607
O	-0.914671	1.355261	-3.606955
H	-1.064966	0.553313	-4.113716
H	-0.034456	1.242077	-3.235756
O	-0.983232	-2.280518	3.162419
H	-0.510679	-2.565557	3.945999
H	-0.647385	-2.828107	2.422273
O	1.964712	0.933780	2.268713
H	2.407730	0.294089	1.704161
H	1.859646	1.724447	1.716119

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	F3	1.396317
B1	F2	1.370279
B1	F4	1.429253
B1	O5	1.487117
O5	H7	1.048466
O5	H6	1.069548
H8	O19	0.967890
H9	O17	0.959269
H10	O21	0.962850
O11	H15	0.990998
O11	H12	0.985923
O13	H16	0.986318
O13	H14	0.978167
O17	H18	0.970608
O19	H20	0.964342
O21	H22	0.960866
O23	H24	0.960477
O23	H25	0.961966
O26	H28	0.980032
O26	H27	0.958411
O29	H31	0.970337
O29	H30	0.961347

Total SCF energy

	Value	Units
Total Energy	-1010.54823883	Eh
Nuclear Repulsion	1093.24352144	Eh
Electronic Energy	-2103.79176027	Eh
One Electron Energy	-3578.68047668	Eh
Two Electron Energy	1474.88871642	Eh
Potential Energy	-2014.98530818	Eh
Kinetic Energy	1004.43706935	Eh
Virial Ratio	2.00608417

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.95766	8.93771	0.98005
y	6.99912	-6.50742	0.49170
z	11.28716	-11.33202	-0.04486
μ [Debye]			2.78936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.54823883	Eh
Dispersion correction	-0.01350868	Eh
Final Single Point Energy	-1010.45565942	Eh
Nuclear Repulsion	1093.24352144	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF105_orca
B	0.731122	-0.650131	-1.032781
F	0.569288	-1.418772	-2.155821
F	1.666553	-1.186483	-0.145721
F	1.177991	0.646932	-1.433493
O	-0.567826	-0.545706	-0.315898
H	-1.343332	0.030739	-0.773586
H	-0.547444	-0.294825	0.701930
H	-0.807972	2.906129	0.637779
H	1.622234	3.569694	-0.061488
H	0.773884	-2.995685	0.654380
O	-0.589433	0.103689	2.083660
H	0.326348	0.389541	2.310828
O	-2.290111	0.926493	-1.256537
H	-1.961198	1.231064	-2.125851
H	-0.785839	-0.712169	2.610705
H	-2.227015	1.679197	-0.622410
O	1.154527	2.806411	0.283040
H	1.186853	2.125157	-0.407353
O	-1.733003	2.648950	0.758845
H	-1.705836	2.012893	1.483272
O	0.037848	-3.539258	0.954418
H	-0.610454	-3.462017	0.249680
O	-0.917973	1.352600	-3.609819
H	-1.065331	0.546633	-4.110820
H	-0.037182	1.244810	-3.237268
O	-0.985663	-2.281213	3.160354
H	-0.516500	-2.565986	3.945713
H	-0.645789	-2.828258	2.421789
O	1.964970	0.930756	2.269011
H	2.406754	0.291144	1.703340
H	1.861720	1.722396	1.717614

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	F3	1.396274
B1	F2	1.370481
B1	F4	1.429208
B1	O5	1.487310
O5	H7	1.048490
O5	H6	1.069194
H8	O19	0.967719
H9	O17	0.959193
H10	O21	0.962935
O11	H15	0.990947
O11	H12	0.985886
O13	H16	0.986236
O13	H14	0.978087
O17	H18	0.970461
O19	H20	0.964417
O21	H22	0.960686
O23	H24	0.960364
O23	H25	0.962396
O26	H28	0.979924
O26	H27	0.958122
O29	H31	0.970254
O29	H30	0.961385

Total SCF energy

	Value	Units
Total Energy	-1010.54822345	Eh
Nuclear Repulsion	1093.13799684	Eh
Electronic Energy	-2103.68622029	Eh
One Electron Energy	-3578.46998224	Eh
Two Electron Energy	1474.78376195	Eh
Potential Energy	-2014.98666193	Eh
Kinetic Energy	1004.43843848	Eh
Virial Ratio	2.00608279

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.93970	8.92102	0.98132
y	6.98010	-6.49337	0.48673
z	11.30135	-11.33749	-0.03614
μ [Debye]			2.78580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.54822345	Eh
Dispersion correction	-0.01350422	Eh
Final Single Point Energy	-1010.45566942	Eh
Nuclear Repulsion	1093.13799684	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF105_orca
B	0.732923	-0.649949	-1.032845
F	0.571660	-1.420862	-2.154580
F	1.667265	-1.185000	-0.143845
F	1.180178	0.646486	-1.435985
O	-0.566501	-0.543554	-0.316947
H	-1.341713	0.033189	-0.774455
H	-0.546993	-0.294089	0.701377
H	-0.810425	2.908056	0.638506
H	1.624178	3.568566	-0.064219
H	0.775410	-2.998537	0.654949
O	-0.590783	0.102658	2.082834
H	0.324696	0.388239	2.311207
O	-2.289895	0.928048	-1.255825
H	-1.962594	1.232482	-2.125736
H	-0.788095	-0.713328	2.609562
H	-2.227536	1.680904	-0.621849
O	1.155373	2.806323	0.281058
H	1.188572	2.124238	-0.408321
O	-1.734971	2.649527	0.759144
H	-1.707508	2.013694	1.483769
O	0.038087	-3.540049	0.955079
H	-0.609209	-3.461872	0.249953
O	-0.918721	1.352787	-3.608472
H	-1.068068	0.548326	-4.110773
H	-0.038016	1.242285	-3.236342
O	-0.985090	-2.281297	3.160403
H	-0.513373	-2.564295	3.944700
H	-0.646911	-2.829604	2.422250
O	1.964042	0.929787	2.270222
H	2.404511	0.289987	1.703603
H	1.861701	1.721590	1.719098

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	F3	1.396279
B1	F2	1.370621
B1	F4	1.429441
B1	O5	1.487391
O5	H7	1.048617
O5	H6	1.069065
H8	O19	0.967562
H9	O17	0.959171
H10	O21	0.962787
O11	H15	0.991064
O11	H12	0.985806
O13	H16	0.986208
O13	H14	0.978034
O17	H18	0.970353
O19	H20	0.964427
O21	H22	0.960368
O23	H24	0.960088
O23	H25	0.962462
O26	H28	0.979732
O26	H27	0.957980
O29	H31	0.970136
O29	H30	0.961465

Total SCF energy

	Value	Units
Total Energy	-1010.54815578	Eh
Nuclear Repulsion	1093.03651778	Eh
Electronic Energy	-2103.58467356	Eh
One Electron Energy	-3578.27067139	Eh
Two Electron Energy	1474.68599784	Eh
Potential Energy	-2014.98840220	Eh
Kinetic Energy	1004.44024643	Eh
Virial Ratio	2.00608091

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.95594	8.93326	0.97732
y	6.98006	-6.49598	0.48408
z	11.29892	-11.33443	-0.03551
μ [Debye]			2.77364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.54815578	Eh
Dispersion correction	-0.01350061	Eh
Final Single Point Energy	-1010.45566311	Eh
Nuclear Repulsion	1093.03651778	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF105_orca
B	0.731568	-0.648663	-1.033904
F	0.570351	-1.420190	-2.155270
F	1.665419	-1.183966	-0.144151
F	1.179763	0.647385	-1.437570
O	-0.567851	-0.541107	-0.318367
H	-1.342469	0.036167	-0.775463
H	-0.548728	-0.292932	0.700506
H	-0.809591	2.911008	0.638625
H	1.629457	3.567527	-0.062463
H	0.780663	-2.993725	0.656004
O	-0.592845	0.102117	2.081803
H	0.322960	0.385702	2.310995
O	-2.291308	0.931722	-1.255902
H	-1.965001	1.235471	-2.126342
H	-0.791855	-0.714146	2.607739
H	-2.228192	1.684723	-0.622246
O	1.158653	2.806163	0.282173
H	1.190744	2.124551	-0.407716
O	-1.734285	2.652939	0.758859
H	-1.707676	2.017070	1.483404
O	0.048221	-3.540727	0.958861
H	-0.599601	-3.473070	0.252703
O	-0.921984	1.350480	-3.610699
H	-1.070916	0.542312	-4.107507
H	-0.040922	1.243128	-3.238782
O	-0.987382	-2.281852	3.158110
H	-0.519127	-2.563384	3.945313
H	-0.644098	-2.830198	2.422212
O	1.963417	0.925811	2.271553
H	2.402324	0.286029	1.703636
H	1.862504	1.718433	1.721427

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	F3	1.396527
B1	F2	1.370659
B1	F4	1.429533
B1	O5	1.487297
O5	H7	1.048837
O5	H6	1.068745
H8	O19	0.967530
H9	O17	0.959221
H10	O21	0.963019
O11	H15	0.991211
O11	H12	0.985722
O13	H16	0.986161
O13	H14	0.977960
O17	H18	0.970346
O19	H20	0.964367
O21	H22	0.960682
O23	H24	0.960278
O23	H25	0.962350
O26	H28	0.979833
O26	H27	0.958234
O29	H31	0.970088
O29	H30	0.961504

Total SCF energy

	Value	Units
Total Energy	-1010.54812511	Eh
Nuclear Repulsion	1092.86089087	Eh
Electronic Energy	-2103.40901597	Eh
One Electron Energy	-3577.92198333	Eh
Two Electron Energy	1474.51296735	Eh
Potential Energy	-2014.98551303	Eh
Kinetic Energy	1004.43738792	Eh
Virial Ratio	2.00608374

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.94801	8.92210	0.97409
y	6.96720	-6.48867	0.47853
z	11.31087	-11.33981	-0.02894
μ [Debye]			2.75956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.54812511	Eh
Dispersion correction	-0.01349448	Eh
Final Single Point Energy	-1010.4556658	Eh
Nuclear Repulsion	1092.86089087	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF105_orca
B	0.731568	-0.648663	-1.033904
F	0.570351	-1.420190	-2.155270
F	1.665419	-1.183966	-0.144151
F	1.179763	0.647385	-1.437570
O	-0.567851	-0.541107	-0.318367
H	-1.342469	0.036167	-0.775463
H	-0.548728	-0.292932	0.700506
H	-0.809591	2.911008	0.638625
H	1.629457	3.567527	-0.062463
H	0.780663	-2.993725	0.656004
O	-0.592845	0.102117	2.081803
H	0.322960	0.385702	2.310995
O	-2.291308	0.931722	-1.255902
H	-1.965001	1.235471	-2.126342
H	-0.791855	-0.714146	2.607739
H	-2.228192	1.684723	-0.622246
O	1.158653	2.806163	0.282173
H	1.190744	2.124551	-0.407716
O	-1.734285	2.652939	0.758859
H	-1.707676	2.017070	1.483404
O	0.048221	-3.540727	0.958861
H	-0.599601	-3.473070	0.252703
O	-0.921984	1.350480	-3.610699
H	-1.070916	0.542312	-4.107507
H	-0.040922	1.243128	-3.238782
O	-0.987382	-2.281852	3.158110
H	-0.519127	-2.563384	3.945313
H	-0.644098	-2.830198	2.422212
O	1.963417	0.925811	2.271553
H	2.402324	0.286029	1.703636
H	1.862504	1.718433	1.721427

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	F3	1.396527
B1	F2	1.370659
B1	F4	1.429533
B1	O5	1.487297
O5	H7	1.048837
O5	H6	1.068745
H8	O19	0.967530
H9	O17	0.959221
H10	O21	0.963019
O11	H15	0.991211
O11	H12	0.985722
O13	H16	0.986161
O13	H14	0.977960
O17	H18	0.970346
O19	H20	0.964367
O21	H22	0.960682
O23	H24	0.960278
O23	H25	0.962350
O26	H28	0.979833
O26	H27	0.958234
O29	H31	0.970088
O29	H30	0.961504

Total SCF energy

	Value	Units
Total Energy	-1010.54813857	Eh
Nuclear Repulsion	1092.86089087	Eh
Electronic Energy	-2103.40902943	Eh
One Electron Energy	-3577.92287636	Eh
Two Electron Energy	1474.51384692	Eh
Potential Energy	-2014.98636700	Eh
Kinetic Energy	1004.43822843	Eh
Virial Ratio	2.00608291

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.94801	8.92213	0.97412
y	6.96720	-6.48864	0.47856
z	11.31087	-11.33986	-0.02899
μ [Debye]			2.75967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.54813857	Eh
Dispersion correction	-0.01349448	Eh
Final Single Point Energy	-1010.45567926	Eh
Nuclear Repulsion	1092.86089087	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/gas CONF105_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498017
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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 )
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

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges