/21H2O/21-agua-BF3/Neutral/gas CONF46

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF46_orca
B	-0.139859	-0.350462	1.868646
F	-0.032501	-1.690300	2.344285
F	-1.464529	0.066047	2.029200
F	0.691441	0.443734	2.705250
O	0.243485	-0.238061	0.485286
H	1.163916	-0.572139	0.354777
H	1.969616	-0.256120	-3.184125
H	-3.945125	-0.769368	0.774033
H	-0.950182	-3.744403	0.039271
H	1.477700	3.213082	1.354732
O	2.454514	0.651970	-3.250459
H	1.743231	1.411622	-3.443739
O	3.432706	1.114033	-0.941832
H	3.313288	0.235202	-0.509194
H	2.895881	0.868203	-2.352810
H	2.901087	1.720325	-0.402576
O	-0.050489	-3.877078	0.388451
H	0.022922	-3.262381	1.128491
O	-4.009480	-1.723549	0.938466
H	-3.690588	-1.874757	1.850466
O	2.094316	2.468809	1.348458
H	1.623901	1.762832	1.816288
O	-0.438477	3.996809	1.032877
H	-1.244249	3.581665	1.447115
H	-0.633834	4.927875	0.913267
O	-4.032386	1.146365	0.176815
H	-4.942692	1.367164	-0.029083
H	-3.548265	1.139768	-0.683655
O	2.751580	-1.155655	0.234878
H	2.701975	-2.036798	-0.183748
H	3.112041	-1.222225	1.161513
O	3.653661	-0.929998	2.670889
H	2.879756	-0.787884	3.222510
H	4.085516	-0.051973	2.589024
O	-2.880237	-2.251033	3.429391
H	-2.932909	-1.455055	3.962761
H	-1.951835	-2.295860	3.177302
O	-2.520045	2.721820	2.009672
H	-2.119638	1.948918	2.422799
H	-3.101856	2.323752	1.337042
O	4.652862	1.571514	2.117707
H	3.856755	2.110417	1.985340
H	5.041112	1.503805	1.241797
O	-1.556817	1.560255	-4.632443
H	-1.470497	0.679231	-5.002712
H	-2.080327	1.447826	-3.816936
O	1.186489	-1.526037	-3.089464
H	1.591389	-2.234439	-2.557560
H	0.298173	-1.402179	-2.690573
O	2.011467	-3.385399	-1.141072
H	2.491431	-4.205082	-1.273360
H	1.197391	-3.612468	-0.609221
O	-2.560971	-3.137358	-0.635373
H	-3.149468	-2.601780	-0.012109
H	-3.130921	-3.755824	-1.096256
O	-0.242909	2.230659	-0.971592
H	-0.300357	2.969703	-0.325064
H	0.036508	1.452526	-0.454897
O	-2.502815	1.125303	-2.025832
H	-2.110067	0.222217	-1.968872
H	-1.783026	1.677621	-1.649040
O	0.765181	2.427060	-3.514414
H	-0.025945	2.174058	-4.043462
H	0.440821	2.515404	-2.595496
O	-1.109248	-1.145004	-1.678839
H	-1.654083	-1.929713	-1.445024
H	-0.670703	-0.877136	-0.837570

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	F2	1.425806
B1	F3	1.397858
B1	O5	1.439886
B1	F4	1.421870
O5	H6	0.987843
H7	O11	1.031578
H8	O19	0.970382
H9	O17	0.974154
H10	O21	0.966539
O11	H12	1.058467
O11	H15	1.023394
O13	H14	0.986803
O13	H16	0.970055
O17	H18	0.964832
O19	H20	0.977906
O21	H22	0.968792
O23	H25	0.958830
O23	H24	0.996597
O26	H27	0.959064
O26	H28	0.987332
O29	H31	0.996502
O29	H30	0.976791
O32	H33	0.960943
O32	H34	0.981900
O35	H37	0.963062
O35	H36	0.959603
O38	H39	0.963523
O38	H40	0.974368
O41	H42	0.970425
O41	H43	0.960490
O44	H45	0.959559
O44	H46	0.975579
O47	H49	0.981611
O47	H48	0.974012
O50	H51	0.959034
O50	H52	0.998572
O53	H54	1.010757
O53	H55	0.959039
O56	H57	0.983608
O56	H58	0.974956
O59	H60	0.986438
O59	H61	0.982407
O62	H64	0.978481
O62	H63	0.984775
O65	H67	0.985803
O65	H66	0.983505

Total SCF energy

	Value	Units
Total Energy	-1926.03047564	Eh
Nuclear Repulsion	3447.31620215	Eh
Electronic Energy	-5373.34667778	Eh
One Electron Energy	-9542.77982420	Eh
Two Electron Energy	4169.43314641	Eh
Potential Energy	-3840.14581260	Eh
Kinetic Energy	1914.11533696	Eh
Virial Ratio	2.00622488

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01309	-1.39527	-1.40836
y	3.34884	-3.55762	-0.20879
z	-20.37174	19.75609	-0.61565
μ [Debye]			3.94274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03047564	Eh
Dispersion correction	-0.03534283	Eh
Final Single Point Energy	-1925.82189917	Eh
Nuclear Repulsion	3447.31620215	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF46_orca
B	-0.139899	-0.350071	1.867966
F	-0.032054	-1.689236	2.344362
F	-1.465021	0.066265	2.028054
F	0.690897	0.445085	2.704063
O	0.243154	-0.238119	0.484359
H	1.163809	-0.571552	0.354268
H	1.969800	-0.256093	-3.183850
H	-3.945870	-0.770822	0.777298
H	-0.950169	-3.745424	0.038397
H	1.477665	3.212999	1.354894
O	2.454387	0.652106	-3.250671
H	1.742674	1.411817	-3.443512
O	3.432135	1.114030	-0.941575
H	3.312276	0.235126	-0.509102
H	2.895811	0.868352	-2.353173
H	2.900479	1.720610	-0.402595
O	-0.050758	-3.878087	0.388483
H	0.022129	-3.262953	1.128204
O	-4.009024	-1.725073	0.940136
H	-3.689455	-1.877552	1.851589
O	2.095601	2.469861	1.352080
H	1.623079	1.761669	1.814540
O	-0.440439	3.996865	1.032293
H	-1.243690	3.580949	1.451015
H	-0.637410	4.927743	0.914006
O	-4.032827	1.142401	0.176888
H	-4.942098	1.369482	-0.027503
H	-3.546603	1.152554	-0.682586
O	2.750813	-1.155663	0.235368
H	2.701922	-2.036630	-0.183748
H	3.121050	-1.221466	1.158379
O	3.651913	-0.930831	2.671990
H	2.878190	-0.786010	3.222987
H	4.086190	-0.054153	2.589065
O	-2.880746	-2.249564	3.430400
H	-2.935105	-1.453041	3.962812
H	-1.951854	-2.294131	3.179182
O	-2.521616	2.722081	2.009551
H	-2.120392	1.949154	2.421802
H	-3.102465	2.323742	1.336212
O	4.654608	1.570182	2.117528
H	3.859295	2.111044	1.987395
H	5.039054	1.501891	1.239540
O	-1.555982	1.560332	-4.632173
H	-1.471683	0.681725	-5.007067
H	-2.079844	1.446377	-3.817322
O	1.187282	-1.526325	-3.088977
H	1.591996	-2.234175	-2.556051
H	0.298756	-1.401854	-2.690691
O	2.011829	-3.385425	-1.140405
H	2.492206	-4.204855	-1.273094
H	1.197839	-3.613103	-0.608644
O	-2.561096	-3.139625	-0.634344
H	-3.152214	-2.600482	-0.016862
H	-3.130199	-3.757361	-1.097301
O	-0.244720	2.231099	-0.971701
H	-0.296921	2.970047	-0.324553
H	0.038585	1.452925	-0.457039
O	-2.503778	1.123402	-2.024977
H	-2.109039	0.221132	-1.969272
H	-1.783800	1.677104	-1.650746
O	0.764611	2.426311	-3.514686
H	-0.027472	2.172658	-4.042080
H	0.441207	2.515029	-2.595356
O	-1.109362	-1.145820	-1.679379
H	-1.653355	-1.930788	-1.445065
H	-0.669512	-0.877784	-0.838619

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	F2	1.425464
B1	F3	1.398182
B1	O5	1.440011
B1	F4	1.421813
O5	H6	0.987779
H7	O11	1.031560
H8	O19	0.970103
H9	O17	0.974218
H10	O21	0.966492
O11	H12	1.058718
O11	H15	1.023289
O13	H14	0.986849
O13	H16	0.970101
O17	H18	0.964826
O19	H20	0.977814
O21	H22	0.968856
O23	H25	0.958813
O23	H24	0.996758
O26	H27	0.959226
O26	H28	0.987528
O29	H31	0.996672
O29	H30	0.976807
O32	H33	0.960842
O32	H34	0.981854
O35	H37	0.963295
O35	H36	0.959618
O38	H39	0.963508
O38	H40	0.974395
O41	H42	0.970561
O41	H43	0.960898
O44	H45	0.958959
O44	H46	0.975397
O47	H49	0.981633
O47	H48	0.974092
O50	H51	0.959080
O50	H52	0.998592
O53	H54	1.010633
O53	H55	0.959065
O56	H57	0.983651
O56	H58	0.975035
O59	H60	0.986414
O59	H61	0.982346
O62	H64	0.978585
O62	H63	0.984825
O65	H67	0.985996
O65	H66	0.983365

Total SCF energy

	Value	Units
Total Energy	-1926.03042373	Eh
Nuclear Repulsion	3447.16572438	Eh
Electronic Energy	-5373.19614811	Eh
One Electron Energy	-9542.48608433	Eh
Two Electron Energy	4169.28993622	Eh
Potential Energy	-3840.14397308	Eh
Kinetic Energy	1914.11354935	Eh
Virial Ratio	2.00622579

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00266	-1.39937	-1.39671
y	3.36325	-3.55794	-0.19469
z	-20.38099	19.74982	-0.63118
μ [Debye]			3.92714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03042373	Eh
Dispersion correction	-0.0353374	Eh
Final Single Point Energy	-1925.82188442	Eh
Nuclear Repulsion	3447.16572438	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF46_orca
B	-0.139671	-0.349924	1.867251
F	-0.032144	-1.688733	2.344206
F	-1.464836	0.066799	2.026925
F	0.690996	0.445574	2.703158
O	0.243749	-0.238418	0.483596
H	1.164306	-0.572271	0.353965
H	1.970077	-0.256164	-3.183814
H	-3.945708	-0.771562	0.776301
H	-0.950590	-3.745844	0.038012
H	1.478297	3.213485	1.356596
O	2.454374	0.652187	-3.250806
H	1.742314	1.411776	-3.443616
O	3.432069	1.114296	-0.941469
H	3.312265	0.235384	-0.508947
H	2.895751	0.868535	-2.353400
H	2.900759	1.721034	-0.402344
O	-0.051083	-3.878421	0.387967
H	0.021673	-3.263569	1.127929
O	-4.009020	-1.725670	0.939917
H	-3.689492	-1.877560	1.851521
O	2.095134	2.469487	1.351321
H	1.623849	1.762087	1.816264
O	-0.440230	3.996623	1.033220
H	-1.245249	3.581253	1.449053
H	-0.636689	4.927531	0.914250
O	-4.032402	1.146318	0.177532
H	-4.941882	1.370462	-0.029072
H	-3.547128	1.143064	-0.682409
O	2.752054	-1.155589	0.235208
H	2.702587	-2.036658	-0.183662
H	3.116955	-1.222022	1.160233
O	3.653160	-0.930954	2.671830
H	2.879054	-0.786838	3.222498
H	4.086762	-0.053990	2.589541
O	-2.881311	-2.248593	3.430694
H	-2.936465	-1.451755	3.962551
H	-1.952270	-2.292973	3.179922
O	-2.521352	2.722206	2.010833
H	-2.120192	1.948599	2.421862
H	-3.103114	2.324682	1.337836
O	4.655677	1.569971	2.116794
H	3.859992	2.110695	1.988148
H	5.037846	1.501551	1.237754
O	-1.555489	1.560613	-4.631902
H	-1.472422	0.683210	-5.009731
H	-2.079996	1.445487	-3.817706
O	1.187858	-1.526473	-3.088548
H	1.592378	-2.234306	-2.555417
H	0.299015	-1.402213	-2.690897
O	2.012160	-3.385294	-1.140022
H	2.492477	-4.204728	-1.272939
H	1.197998	-3.613067	-0.608522
O	-2.561134	-3.139647	-0.635590
H	-3.149861	-2.602868	-0.013821
H	-3.131450	-3.757171	-1.097331
O	-0.243377	2.231926	-0.971690
H	-0.298806	2.970312	-0.324109
H	0.038004	1.453388	-0.456568
O	-2.503480	1.124677	-2.024537
H	-2.110064	0.221783	-1.967888
H	-1.783207	1.677479	-1.649721
O	0.764483	2.425925	-3.514982
H	-0.027836	2.171857	-4.041964
H	0.441126	2.515384	-2.595683
O	-1.109276	-1.145069	-1.680054
H	-1.653427	-1.929995	-1.446171
H	-0.669773	-0.877228	-0.838985

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	F2	1.425292
B1	F3	1.398290
B1	O5	1.440120
B1	F4	1.421818
O5	H6	0.987769
H7	O11	1.031568
H8	O19	0.970103
H9	O17	0.974247
H10	O21	0.966462
O11	H12	1.058858
O11	H15	1.023209
O13	H14	0.986871
O13	H16	0.970091
O17	H18	0.964821
O19	H20	0.977850
O21	H22	0.968863
O23	H25	0.958822
O23	H24	0.996747
O26	H27	0.959208
O26	H28	0.987421
O29	H31	0.996613
O29	H30	0.976822
O32	H33	0.960856
O32	H34	0.981758
O35	H37	0.963314
O35	H36	0.959617
O38	H39	0.963505
O38	H40	0.974370
O41	H42	0.970591
O41	H43	0.960961
O44	H45	0.958901
O44	H46	0.975334
O47	H49	0.981636
O47	H48	0.974111
O50	H51	0.959085
O50	H52	0.998615
O53	H54	1.010608
O53	H55	0.959063
O56	H57	0.983691
O56	H58	0.975011
O59	H60	0.986510
O59	H61	0.982278
O62	H64	0.978608
O62	H63	0.984901
O65	H67	0.986052
O65	H66	0.983316

Total SCF energy

	Value	Units
Total Energy	-1926.03042499	Eh
Nuclear Repulsion	3447.10642000	Eh
Electronic Energy	-5373.13684499	Eh
One Electron Energy	-9542.36639975	Eh
Two Electron Energy	4169.22955476	Eh
Potential Energy	-3840.14457436	Eh
Kinetic Energy	1914.11414937	Eh
Virial Ratio	2.00622548

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01263	-1.39745	-1.41008
y	3.34506	-3.55491	-0.20986
z	-20.37008	19.74162	-0.62845
μ [Debye]			3.96008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03042499	Eh
Dispersion correction	-0.03533588	Eh
Final Single Point Energy	-1925.82190708	Eh
Nuclear Repulsion	3447.10642	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF46_orca
B	-0.139511	-0.349712	1.866526
F	-0.032398	-1.688147	2.344069
F	-1.464698	0.067329	2.025728
F	0.691167	0.446076	2.702224
O	0.244238	-0.238809	0.482847
H	1.164835	-0.572734	0.353613
H	1.970632	-0.256259	-3.183875
H	-3.946088	-0.772978	0.776402
H	-0.950837	-3.746709	0.037388
H	1.478718	3.213795	1.357715
O	2.454413	0.652373	-3.250902
H	1.741715	1.411735	-3.443789
O	3.431926	1.114758	-0.941001
H	3.312089	0.235684	-0.508789
H	2.895616	0.868884	-2.353598
H	2.900576	1.721350	-0.401806
O	-0.051303	-3.879025	0.387399
H	0.021075	-3.264526	1.127640
O	-4.008825	-1.727063	0.940268
H	-3.689406	-1.878313	1.852104
O	2.095263	2.469607	1.351862
H	1.624215	1.762475	1.817478
O	-0.440917	3.996368	1.033547
H	-1.245952	3.580712	1.449164
H	-0.637836	4.927195	0.914564
O	-4.032535	1.145943	0.177691
H	-4.941506	1.372010	-0.028879
H	-3.546483	1.146081	-0.681920
O	2.753182	-1.155622	0.235145
H	2.703380	-2.036785	-0.183500
H	3.113772	-1.222521	1.161768
O	3.654330	-0.931343	2.671787
H	2.879887	-0.787171	3.222033
H	4.087991	-0.054423	2.589796
O	-2.881645	-2.247164	3.431405
H	-2.938466	-1.449719	3.962159
H	-1.952442	-2.290575	3.181540
O	-2.521924	2.721932	2.011402
H	-2.120544	1.948197	2.422072
H	-3.103432	2.324439	1.338091
O	4.656956	1.569382	2.115760
H	3.861289	2.110360	1.988892
H	5.036409	1.500421	1.235690
O	-1.555344	1.561404	-4.632025
H	-1.473732	0.684882	-5.012699
H	-2.079766	1.445355	-3.817926
O	1.188741	-1.526763	-3.088055
H	1.592950	-2.234526	-2.554611
H	0.299583	-1.402569	-2.691168
O	2.012586	-3.385226	-1.139472
H	2.492859	-4.204622	-1.272663
H	1.198166	-3.613144	-0.608473
O	-2.560981	-3.140434	-0.636129
H	-3.149285	-2.604429	-0.013476
H	-3.131513	-3.757837	-1.097771
O	-0.242691	2.232566	-0.971880
H	-0.300544	2.970739	-0.324144
H	0.038052	1.454159	-0.456350
O	-2.503244	1.124402	-2.024383
H	-2.109482	0.221677	-1.967780
H	-1.783630	1.677546	-1.648703
O	0.764259	2.425299	-3.515249
H	-0.027994	2.170665	-4.042420
H	0.440572	2.515795	-2.596158
O	-1.108871	-1.145061	-1.680158
H	-1.653118	-1.929937	-1.446782
H	-0.669715	-0.877376	-0.838880

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	F2	1.425107
B1	F3	1.398352
B1	O5	1.440184
B1	F4	1.421863
O5	H6	0.987778
H7	O11	1.031576
H8	O19	0.970086
H9	O17	0.974257
H10	O21	0.966425
O11	H12	1.059139
O11	H15	1.023079
O13	H14	0.986884
O13	H16	0.970061
O17	H18	0.964782
O19	H20	0.977931
O21	H22	0.968876
O23	H25	0.958839
O23	H24	0.996789
O26	H27	0.959169
O26	H28	0.987511
O29	H31	0.996559
O29	H30	0.976828
O32	H33	0.960894
O32	H34	0.981719
O35	H37	0.963190
O35	H36	0.959608
O38	H39	0.963546
O38	H40	0.974423
O41	H42	0.970484
O41	H43	0.960866
O44	H45	0.959095
O44	H46	0.975317
O47	H49	0.981603
O47	H48	0.974103
O50	H51	0.959068
O50	H52	0.998592
O53	H54	1.010495
O53	H55	0.959065
O56	H57	0.983772
O56	H58	0.974939
O59	H60	0.986491
O59	H61	0.982318
O62	H64	0.978617
O62	H63	0.985095
O65	H67	0.986033
O65	H66	0.983209

Total SCF energy

	Value	Units
Total Energy	-1926.03040784	Eh
Nuclear Repulsion	3447.00849982	Eh
Electronic Energy	-5373.03890765	Eh
One Electron Energy	-9542.17395733	Eh
Two Electron Energy	4169.13504968	Eh
Potential Energy	-3840.14465160	Eh
Kinetic Energy	1914.11424376	Eh
Virial Ratio	2.00622542

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02401	-1.39682	-1.42082
y	3.34467	-3.55248	-0.20781
z	-20.36191	19.73277	-0.62914
μ [Debye]			3.98483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03040784	Eh
Dispersion correction	-0.03533245	Eh
Final Single Point Energy	-1925.82190991	Eh
Nuclear Repulsion	3447.00849982	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF46_orca
B	-0.139511	-0.349712	1.866526
F	-0.032398	-1.688147	2.344069
F	-1.464698	0.067329	2.025728
F	0.691167	0.446076	2.702224
O	0.244238	-0.238809	0.482847
H	1.164835	-0.572734	0.353613
H	1.970632	-0.256259	-3.183875
H	-3.946088	-0.772978	0.776402
H	-0.950837	-3.746709	0.037388
H	1.478718	3.213795	1.357715
O	2.454413	0.652373	-3.250902
H	1.741715	1.411735	-3.443789
O	3.431926	1.114758	-0.941001
H	3.312089	0.235684	-0.508789
H	2.895616	0.868884	-2.353598
H	2.900576	1.721350	-0.401806
O	-0.051303	-3.879025	0.387399
H	0.021075	-3.264526	1.127640
O	-4.008825	-1.727063	0.940268
H	-3.689406	-1.878313	1.852104
O	2.095263	2.469607	1.351862
H	1.624215	1.762475	1.817478
O	-0.440917	3.996368	1.033547
H	-1.245952	3.580712	1.449164
H	-0.637836	4.927195	0.914564
O	-4.032535	1.145943	0.177691
H	-4.941506	1.372010	-0.028879
H	-3.546483	1.146081	-0.681920
O	2.753182	-1.155622	0.235145
H	2.703380	-2.036785	-0.183500
H	3.113772	-1.222521	1.161768
O	3.654330	-0.931343	2.671787
H	2.879887	-0.787171	3.222033
H	4.087991	-0.054423	2.589796
O	-2.881645	-2.247164	3.431405
H	-2.938466	-1.449719	3.962159
H	-1.952442	-2.290575	3.181540
O	-2.521924	2.721932	2.011402
H	-2.120544	1.948197	2.422072
H	-3.103432	2.324439	1.338091
O	4.656956	1.569382	2.115760
H	3.861289	2.110360	1.988892
H	5.036409	1.500421	1.235690
O	-1.555344	1.561404	-4.632025
H	-1.473732	0.684882	-5.012699
H	-2.079766	1.445355	-3.817926
O	1.188741	-1.526763	-3.088055
H	1.592950	-2.234526	-2.554611
H	0.299583	-1.402569	-2.691168
O	2.012586	-3.385226	-1.139472
H	2.492859	-4.204622	-1.272663
H	1.198166	-3.613144	-0.608473
O	-2.560981	-3.140434	-0.636129
H	-3.149285	-2.604429	-0.013476
H	-3.131513	-3.757837	-1.097771
O	-0.242691	2.232566	-0.971880
H	-0.300544	2.970739	-0.324144
H	0.038052	1.454159	-0.456350
O	-2.503244	1.124402	-2.024383
H	-2.109482	0.221677	-1.967780
H	-1.783630	1.677546	-1.648703
O	0.764259	2.425299	-3.515249
H	-0.027994	2.170665	-4.042420
H	0.440572	2.515795	-2.596158
O	-1.108871	-1.145061	-1.680158
H	-1.653118	-1.929937	-1.446782
H	-0.669715	-0.877376	-0.838880

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	F2	1.425107
B1	F3	1.398352
B1	O5	1.440184
B1	F4	1.421863
O5	H6	0.987778
H7	O11	1.031576
H8	O19	0.970086
H9	O17	0.974257
H10	O21	0.966425
O11	H12	1.059139
O11	H15	1.023079
O13	H14	0.986884
O13	H16	0.970061
O17	H18	0.964782
O19	H20	0.977931
O21	H22	0.968876
O23	H25	0.958839
O23	H24	0.996789
O26	H27	0.959169
O26	H28	0.987511
O29	H31	0.996559
O29	H30	0.976828
O32	H33	0.960894
O32	H34	0.981719
O35	H37	0.963190
O35	H36	0.959608
O38	H39	0.963546
O38	H40	0.974423
O41	H42	0.970484
O41	H43	0.960866
O44	H45	0.959095
O44	H46	0.975317
O47	H49	0.981603
O47	H48	0.974103
O50	H51	0.959068
O50	H52	0.998592
O53	H54	1.010495
O53	H55	0.959065
O56	H57	0.983772
O56	H58	0.974939
O59	H60	0.986491
O59	H61	0.982318
O62	H64	0.978617
O62	H63	0.985095
O65	H67	0.986033
O65	H66	0.983209

Total SCF energy

	Value	Units
Total Energy	-1926.03040384	Eh
Nuclear Repulsion	3447.00849982	Eh
Electronic Energy	-5373.03890366	Eh
One Electron Energy	-9542.17381842	Eh
Two Electron Energy	4169.13491476	Eh
Potential Energy	-3840.14441427	Eh
Kinetic Energy	1914.11401043	Eh
Virial Ratio	2.00622554

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02401	-1.39672	-1.42073
y	3.34467	-3.55251	-0.20785
z	-20.36191	19.73269	-0.62922
μ [Debye]			3.98470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03040384	Eh
Dispersion correction	-0.03533245	Eh
Final Single Point Energy	-1925.82190592	Eh
Nuclear Repulsion	3447.00849982	Eh

Report data

This HTML file

Title:	/21H2O/21-agua-BF3/Neutral/gas CONF46_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495619
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 )

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