/21H2O/21-agua-BF3/acidity/gas CONF8

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/gas CONF8_orca
B	-2.588492	-1.646874	-0.014713
F	-1.546649	-0.727782	-0.090817
F	-2.113160	-2.889628	0.459008
F	-3.542872	-1.177074	0.930762
O	-3.172914	-1.772847	-1.337838
H	-3.803240	-2.494766	-1.375338
H	-1.367236	1.831705	-1.386083
H	2.477806	-2.291741	-1.839113
H	3.771733	-3.123736	0.539746
O	0.513784	4.364050	-1.169139
H	1.150897	4.198391	-0.459387
O	-1.007056	-1.581567	-3.295218
H	-0.172356	-1.884687	-2.914286
H	-0.288511	3.892042	-0.890590
H	-1.692774	-1.821833	-2.655205
O	1.544721	-2.025646	-1.825974
H	1.562595	-1.048459	-1.724199
O	-1.388069	2.347035	-0.553411
H	-2.272713	2.177395	-0.149837
O	3.422137	-3.202208	1.437999
H	2.461380	-3.261227	1.312465
O	4.326641	-2.507306	-1.266914
H	4.967496	-2.991656	-1.788586
H	4.795627	-1.702429	-0.933028
O	-4.150264	0.739749	-2.379513
H	-4.275159	1.284313	-1.597028
H	-3.912576	-0.136661	-2.033732
O	5.587258	-0.430152	-0.161669
H	4.912491	0.276890	-0.043270
H	5.757220	-0.733036	0.733534
O	3.322577	-0.671336	2.658799
H	3.396455	-0.055760	1.910987
H	3.444061	-1.563887	2.279873
O	-3.690186	1.770702	0.748045
H	-3.364421	2.022896	1.645905
H	-3.719016	0.807509	0.790743
O	0.083394	1.980875	1.689919
H	-0.436635	1.993106	0.856044
H	0.269235	1.034386	1.908439
O	0.749605	-2.729150	0.666087
H	0.966972	-2.486437	-0.262566
H	-0.172722	-3.013734	0.654003
O	1.455888	0.586713	-1.267436
H	0.621655	0.586895	-0.786668
H	1.361045	1.293529	-1.983672
O	1.076042	2.435971	-3.035994
H	0.187750	2.183716	-3.333807
H	0.942049	3.232081	-2.474497
O	-2.465561	2.141120	3.138570
H	-1.574857	2.320949	2.803490
H	-2.394541	1.213088	3.440151
O	3.487250	1.105878	0.412581
H	2.756254	0.880243	-0.206911
H	3.276712	2.013791	0.700492
O	0.614366	-0.551237	2.396682
H	1.548146	-0.584541	2.707451
H	0.574728	-1.252164	1.714771
O	2.167464	3.433124	1.130494
H	1.385736	2.876556	1.412000
H	2.349049	4.023407	1.863250
O	-1.998693	-0.567827	3.612151
H	-2.506798	-0.966013	2.899558
H	-1.072971	-0.637152	3.324358
O	-1.450572	1.131636	-3.054248
H	-1.204616	0.186489	-3.161006
H	-2.425705	1.129593	-3.044002

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.391387
B1	F3	1.412370
B1	F4	1.423192
B1	O5	1.451922
O5	H6	0.959106
H7	O18	0.979460
H8	O16	0.970375
H9	O20	0.967075
O10	H11	0.968041
O10	H14	0.971627
O12	H15	0.968273
O12	H13	0.966289
O16	H17	0.982635
O18	H19	0.987038
O20	H21	0.970719
O22	H24	0.989573
O22	H23	0.957827
O25	H27	0.971676
O25	H26	0.961474
O28	H29	0.984498
O28	H30	0.960216
O31	H33	0.977236
O31	H32	0.971398
O34	H36	0.964570
O34	H35	0.987865
O37	H38	0.982816
O37	H39	0.989004
O40	H41	0.984152
O40	H42	0.965309
O43	H45	1.010731
O43	H44	0.962851
O46	H48	0.983374
O46	H47	0.970251
O49	H50	0.968489
O49	H51	0.978386
O52	H54	0.975461
O52	H53	0.984397
O55	H57	0.978710
O55	H56	0.984699
O58	H60	0.958300
O58	H59	1.000056
O61	H63	0.971901
O61	H62	0.961515
O64	H66	0.975189
O64	H65	0.982443

Total SCF energy

	Value	Units
Total Energy	-1925.52744164	Eh
Nuclear Repulsion	3391.92662750	Eh
Electronic Energy	-5317.45406914	Eh
One Electron Energy	-9457.19288296	Eh
Two Electron Energy	4139.73881382	Eh
Potential Energy	-3839.22666726	Eh
Kinetic Energy	1913.69922562	Eh
Virial Ratio	2.00618081

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	26.06883	-24.47286	1.59597
y	14.87636	-15.89130	-1.01495
z	-2.63746	2.12633	-0.51113
μ [Debye]			4.97991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.52744164	Eh
Dispersion correction	-0.03521667	Eh
Final Single Point Energy	-1925.31963784	Eh
Nuclear Repulsion	3391.9266275	Eh

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/gas CONF8_orca
B	-2.587925	-1.647373	-0.014507
F	-1.545208	-0.729518	-0.090572
F	-2.113741	-2.890504	0.459493
F	-3.542035	-1.176314	0.930818
O	-3.172550	-1.773013	-1.337620
H	-3.802844	-2.494888	-1.375269
H	-1.367214	1.832175	-1.386405
H	2.477034	-2.291748	-1.839497
H	3.772422	-3.124970	0.540151
O	0.514090	4.364088	-1.169432
H	1.150257	4.199071	-0.458723
O	-1.007203	-1.581208	-3.296628
H	-0.172303	-1.883962	-2.915803
H	-0.288706	3.892768	-0.891055
H	-1.692473	-1.821260	-2.656033
O	1.544212	-2.024780	-1.826922
H	1.563131	-1.047625	-1.724836
O	-1.388166	2.347613	-0.553727
H	-2.272595	2.177637	-0.149960
O	3.421769	-3.201507	1.438291
H	2.461475	-3.264423	1.311532
O	4.326574	-2.507520	-1.265717
H	4.967724	-2.992446	-1.786497
H	4.795450	-1.701950	-0.932182
O	-4.151534	0.739378	-2.379665
H	-4.275986	1.283863	-1.597031
H	-3.912336	-0.136611	-2.033877
O	5.588173	-0.430653	-0.159544
H	4.912410	0.276229	-0.043707
H	5.753054	-0.734862	0.736859
O	3.322722	-0.671271	2.658135
H	3.398726	-0.056850	1.909498
H	3.445565	-1.564511	2.281278
O	-3.689703	1.770827	0.748922
H	-3.365589	2.022095	1.647589
H	-3.718448	0.807527	0.790646
O	0.083455	1.980459	1.689322
H	-0.437812	1.992993	0.856187
H	0.269972	1.034153	1.907188
O	0.749682	-2.729224	0.665902
H	0.966804	-2.487929	-0.263097
H	-0.172554	-3.014158	0.654294
O	1.456447	0.587808	-1.267993
H	0.622059	0.587092	-0.787447
H	1.360120	1.292498	-1.985921
O	1.076197	2.436911	-3.037139
H	0.188131	2.183751	-3.334708
H	0.941456	3.233009	-2.475938
O	-2.465493	2.141820	3.140068
H	-1.574997	2.321289	2.804418
H	-2.395331	1.213321	3.440244
O	3.486648	1.105935	0.413401
H	2.758642	0.881689	-0.210077
H	3.278095	2.015201	0.697817
O	0.614977	-0.551481	2.396260
H	1.548105	-0.587525	2.708345
H	0.573659	-1.253187	1.715311
O	2.168935	3.430997	1.132216
H	1.379464	2.884479	1.412044
H	2.350364	4.024821	1.862098
O	-1.998369	-0.568259	3.612635
H	-2.506447	-0.965620	2.899534
H	-1.072732	-0.637409	3.324699
O	-1.450656	1.132171	-3.054675
H	-1.204392	0.186598	-3.157425
H	-2.425773	1.129566	-3.042919

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.391223
B1	F3	1.412410
B1	F4	1.423328
B1	O5	1.451964
O5	H6	0.959058
H7	O18	0.979524
H8	O16	0.970354
H9	O20	0.967197
O10	H11	0.968012
O10	H14	0.971657
O12	H15	0.968288
O12	H13	0.966305
O16	H17	0.982655
O18	H19	0.986982
O20	H21	0.970665
O22	H24	0.989966
O22	H23	0.957830
O25	H27	0.971670
O25	H26	0.961493
O28	H29	0.984762
O28	H30	0.960868
O31	H33	0.977236
O31	H32	0.971466
O34	H36	0.964632
O34	H35	0.987820
O37	H38	0.982848
O37	H39	0.988812
O40	H41	0.984075
O40	H42	0.965319
O43	H45	1.010588
O43	H44	0.962875
O46	H48	0.983297
O46	H47	0.970205
O49	H50	0.968428
O49	H51	0.978335
O52	H54	0.975270
O52	H53	0.984380
O55	H57	0.978667
O55	H56	0.984593
O58	H60	0.958265
O58	H59	1.000125
O61	H63	0.971850
O61	H62	0.961536
O64	H66	0.975191
O64	H65	0.982503

Total SCF energy

	Value	Units
Total Energy	-1925.52738346	Eh
Nuclear Repulsion	3391.71173804	Eh
Electronic Energy	-5317.23912151	Eh
One Electron Energy	-9456.77198338	Eh
Two Electron Energy	4139.53286187	Eh
Potential Energy	-3839.22407069	Eh
Kinetic Energy	1913.69668722	Eh
Virial Ratio	2.00618212

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	26.05680	-24.46655	1.59025
y	14.88049	-15.89579	-1.01531
z	-2.64503	2.12882	-0.51621
μ [Debye]			4.97194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.52738346	Eh
Dispersion correction	-0.03520924	Eh
Final Single Point Energy	-1925.31963678	Eh
Nuclear Repulsion	3391.71173804	Eh

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/gas CONF8_orca
B	-2.587677	-1.647532	-0.014467
F	-1.544659	-0.730115	-0.090584
F	-2.113977	-2.890816	0.459627
F	-3.541667	-1.175991	0.930841
O	-3.172406	-1.773027	-1.337555
H	-3.802573	-2.494996	-1.375305
H	-1.367323	1.832480	-1.385950
H	2.476818	-2.291797	-1.839821
H	3.772402	-3.125115	0.540191
O	0.513485	4.364641	-1.170043
H	1.150382	4.199097	-0.460149
O	-1.007094	-1.580827	-3.296714
H	-0.172200	-1.883830	-2.916064
H	-0.288856	3.892721	-0.891376
H	-1.692360	-1.821595	-2.656388
O	1.544005	-2.024874	-1.827525
H	1.562940	-1.047697	-1.725571
O	-1.388404	2.347992	-0.553324
H	-2.272862	2.178148	-0.149628
O	3.422160	-3.202735	1.438419
H	2.461729	-3.264073	1.312138
O	4.326567	-2.507758	-1.265142
H	4.967924	-2.992919	-1.785448
H	4.795512	-1.702227	-0.931361
O	-4.151501	0.739260	-2.379665
H	-4.276706	1.283498	-1.596975
H	-3.912857	-0.136860	-2.033836
O	5.588198	-0.431271	-0.158323
H	4.913422	0.276748	-0.043287
H	5.751028	-0.735765	0.738498
O	3.323704	-0.671640	2.657522
H	3.397561	-0.056590	1.909106
H	3.445556	-1.564672	2.279899
O	-3.689856	1.770576	0.749157
H	-3.365324	2.022427	1.647487
H	-3.717955	0.807263	0.791229
O	0.083423	1.981229	1.689729
H	-0.437433	1.993663	0.856345
H	0.269419	1.034881	1.907974
O	0.749657	-2.730018	0.665739
H	0.966317	-2.486954	-0.262867
H	-0.172651	-3.014661	0.654070
O	1.456961	0.587881	-1.269197
H	0.622991	0.587615	-0.787911
H	1.361180	1.293852	-1.985797
O	1.075778	2.437241	-3.038290
H	0.187504	2.184187	-3.335259
H	0.941494	3.233158	-2.476748
O	-2.465825	2.141722	3.140613
H	-1.575365	2.321613	2.805135
H	-2.395117	1.213490	3.441347
O	3.487388	1.106943	0.411997
H	2.757406	0.881215	-0.208553
H	3.276825	2.014811	0.699441
O	0.615080	-0.551740	2.396367
H	1.548632	-0.585916	2.707389
H	0.574671	-1.252690	1.714602
O	2.167662	3.433126	1.130956
H	1.383708	2.879179	1.411568
H	2.348730	4.024255	1.863090
O	-1.998378	-0.568547	3.612724
H	-2.506169	-0.965770	2.899343
H	-1.072664	-0.637402	3.324959
O	-1.450808	1.132152	-3.053414
H	-1.204737	0.186853	-3.159010
H	-2.425935	1.129777	-3.043322

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.391163
B1	F3	1.412414
B1	F4	1.423396
B1	O5	1.451971
O5	H6	0.959049
H7	O18	0.979522
H8	O16	0.970329
H9	O20	0.967217
O10	H11	0.967984
O10	H14	0.971656
O12	H15	0.968285
O12	H13	0.966309
O16	H17	0.982664
O18	H19	0.986957
O20	H21	0.970637
O22	H24	0.990050
O22	H23	0.957830
O25	H27	0.971666
O25	H26	0.961496
O28	H29	0.984808
O28	H30	0.960998
O31	H33	0.977217
O31	H32	0.971529
O34	H36	0.964641
O34	H35	0.987799
O37	H38	0.982840
O37	H39	0.988838
O40	H41	0.984038
O40	H42	0.965303
O43	H45	1.010487
O43	H44	0.962882
O46	H48	0.983283
O46	H47	0.970184
O49	H50	0.968414
O49	H51	0.978292
O52	H54	0.975287
O52	H53	0.984332
O55	H57	0.978656
O55	H56	0.984592
O58	H60	0.958248
O58	H59	1.000092
O61	H63	0.971852
O61	H62	0.961535
O64	H66	0.975182
O64	H65	0.982493

Total SCF energy

	Value	Units
Total Energy	-1925.52737413	Eh
Nuclear Repulsion	3391.52522990	Eh
Electronic Energy	-5317.05260403	Eh
One Electron Energy	-9456.38441045	Eh
Two Electron Energy	4139.33180642	Eh
Potential Energy	-3839.22359060	Eh
Kinetic Energy	1913.69621647	Eh
Virial Ratio	2.00618236

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	26.05480	-24.46575	1.58905
y	14.88020	-15.89805	-1.01785
z	-2.64127	2.12802	-0.51325
μ [Debye]			4.97084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.52737413	Eh
Dispersion correction	-0.03520685	Eh
Final Single Point Energy	-1925.31965277	Eh
Nuclear Repulsion	3391.5252299	Eh

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/gas CONF8_orca
B	-2.587270	-1.647660	-0.014465
F	-1.544048	-0.730526	-0.090626
F	-2.113950	-2.891054	0.459694
F	-3.541126	-1.175807	0.930956
O	-3.172186	-1.773121	-1.337457
H	-3.801984	-2.495431	-1.375274
H	-1.367923	1.832688	-1.385628
H	2.476548	-2.291531	-1.840737
H	3.772171	-3.125607	0.539858
O	0.513093	4.364912	-1.170823
H	1.150165	4.199676	-0.461006
O	-1.007040	-1.580191	-3.297082
H	-0.172039	-1.883348	-2.916754
H	-0.289126	3.892994	-0.891828
H	-1.692131	-1.821510	-2.656799
O	1.543765	-2.024637	-1.828276
H	1.562695	-1.047455	-1.726650
O	-1.388532	2.348153	-0.552955
H	-2.273074	2.179017	-0.149139
O	3.422845	-3.204128	1.438339
H	2.462162	-3.263569	1.313052
O	4.326557	-2.507943	-1.264158
H	4.968006	-2.993790	-1.783720
H	4.796128	-1.703168	-0.929830
O	-4.151952	0.738836	-2.379588
H	-4.277518	1.283025	-1.596925
H	-3.913361	-0.137261	-2.033673
O	5.587263	-0.432591	-0.155564
H	4.914273	0.276971	-0.040998
H	5.748443	-0.736909	0.741346
O	3.324909	-0.672284	2.656726
H	3.397223	-0.056820	1.908598
H	3.444919	-1.565283	2.278402
O	-3.689858	1.770194	0.749503
H	-3.365055	2.022853	1.647449
H	-3.717226	0.806883	0.792066
O	0.083111	1.981475	1.689910
H	-0.437419	1.993880	0.856336
H	0.269664	1.035253	1.907865
O	0.749742	-2.730740	0.665396
H	0.966061	-2.487614	-0.263181
H	-0.172555	-3.015395	0.653944
O	1.457243	0.588357	-1.270288
H	0.623554	0.588738	-0.788581
H	1.361766	1.294500	-1.986671
O	1.075277	2.437767	-3.039733
H	0.186821	2.184951	-3.336396
H	0.941365	3.233617	-2.478059
O	-2.466227	2.141627	3.141564
H	-1.575796	2.322123	2.806373
H	-2.394835	1.213693	3.442904
O	3.487153	1.107072	0.411875
H	2.758828	0.882638	-0.211015
H	3.276884	2.015092	0.699242
O	0.615626	-0.551780	2.396130
H	1.549192	-0.585832	2.706973
H	0.574945	-1.253169	1.714871
O	2.167461	3.433107	1.130753
H	1.383509	2.879376	1.411756
H	2.348531	4.024782	1.862497
O	-1.998081	-0.568651	3.612797
H	-2.505940	-0.965988	2.899529
H	-1.072386	-0.637978	3.325116
O	-1.451092	1.132409	-3.052499
H	-1.205087	0.187278	-3.159804
H	-2.426208	1.130123	-3.043009

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.391132
B1	F3	1.412405
B1	F4	1.423484
B1	O5	1.451956
O5	H6	0.959066
H7	O18	0.979527
H8	O16	0.970295
H9	O20	0.967193
O10	H11	0.967990
O10	H14	0.971648
O12	H15	0.968270
O12	H13	0.966323
O16	H17	0.982635
O18	H19	0.986959
O20	H21	0.970640
O22	H24	0.989917
O22	H23	0.957835
O25	H27	0.971663
O25	H26	0.961494
O28	H29	0.984642
O28	H30	0.960748
O31	H33	0.977230
O31	H32	0.971453
O34	H36	0.964639
O34	H35	0.987745
O37	H38	0.982828
O37	H39	0.988758
O40	H41	0.983951
O40	H42	0.965293
O43	H45	1.010425
O43	H44	0.962849
O46	H48	0.983253
O46	H47	0.970195
O49	H50	0.968400
O49	H51	0.978245
O52	H54	0.975343
O52	H53	0.984286
O55	H57	0.978629
O55	H56	0.984545
O58	H60	0.958287
O58	H59	1.000081
O61	H63	0.971842
O61	H62	0.961535
O64	H66	0.975165
O64	H65	0.982500

Total SCF energy

	Value	Units
Total Energy	-1925.52735003	Eh
Nuclear Repulsion	3391.40000766	Eh
Electronic Energy	-5316.92735770	Eh
One Electron Energy	-9456.13905735	Eh
Two Electron Energy	4139.21169965	Eh
Potential Energy	-3839.22430533	Eh
Kinetic Energy	1913.69695530	Eh
Virial Ratio	2.00618196

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	26.05144	-24.46337	1.58807
y	14.88730	-15.89991	-1.01261
z	-2.64289	2.12755	-0.51533
μ [Debye]			4.96329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.52735003	Eh
Dispersion correction	-0.03520227	Eh
Final Single Point Energy	-1925.31965667	Eh
Nuclear Repulsion	3391.40000766	Eh

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/gas CONF8_orca
B	-2.587270	-1.647660	-0.014465
F	-1.544048	-0.730526	-0.090626
F	-2.113950	-2.891054	0.459694
F	-3.541126	-1.175807	0.930956
O	-3.172186	-1.773121	-1.337457
H	-3.801984	-2.495431	-1.375274
H	-1.367923	1.832688	-1.385628
H	2.476548	-2.291531	-1.840737
H	3.772171	-3.125607	0.539858
O	0.513093	4.364912	-1.170823
H	1.150165	4.199676	-0.461006
O	-1.007040	-1.580191	-3.297082
H	-0.172039	-1.883348	-2.916754
H	-0.289126	3.892994	-0.891828
H	-1.692131	-1.821510	-2.656799
O	1.543765	-2.024637	-1.828276
H	1.562695	-1.047455	-1.726650
O	-1.388532	2.348153	-0.552955
H	-2.273074	2.179017	-0.149139
O	3.422845	-3.204128	1.438339
H	2.462162	-3.263569	1.313052
O	4.326557	-2.507943	-1.264158
H	4.968006	-2.993790	-1.783720
H	4.796128	-1.703168	-0.929830
O	-4.151952	0.738836	-2.379588
H	-4.277518	1.283025	-1.596925
H	-3.913361	-0.137261	-2.033673
O	5.587263	-0.432591	-0.155564
H	4.914273	0.276971	-0.040998
H	5.748443	-0.736909	0.741346
O	3.324909	-0.672284	2.656726
H	3.397223	-0.056820	1.908598
H	3.444919	-1.565283	2.278402
O	-3.689858	1.770194	0.749503
H	-3.365055	2.022853	1.647449
H	-3.717226	0.806883	0.792066
O	0.083111	1.981475	1.689910
H	-0.437419	1.993880	0.856336
H	0.269664	1.035253	1.907865
O	0.749742	-2.730740	0.665396
H	0.966061	-2.487614	-0.263181
H	-0.172555	-3.015395	0.653944
O	1.457243	0.588357	-1.270288
H	0.623554	0.588738	-0.788581
H	1.361766	1.294500	-1.986671
O	1.075277	2.437767	-3.039733
H	0.186821	2.184951	-3.336396
H	0.941365	3.233617	-2.478059
O	-2.466227	2.141627	3.141564
H	-1.575796	2.322123	2.806373
H	-2.394835	1.213693	3.442904
O	3.487153	1.107072	0.411875
H	2.758828	0.882638	-0.211015
H	3.276884	2.015092	0.699242
O	0.615626	-0.551780	2.396130
H	1.549192	-0.585832	2.706973
H	0.574945	-1.253169	1.714871
O	2.167461	3.433107	1.130753
H	1.383509	2.879376	1.411756
H	2.348531	4.024782	1.862497
O	-1.998081	-0.568651	3.612797
H	-2.505940	-0.965988	2.899529
H	-1.072386	-0.637978	3.325116
O	-1.451092	1.132409	-3.052499
H	-1.205087	0.187278	-3.159804
H	-2.426208	1.130123	-3.043009

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.391132
B1	F3	1.412405
B1	F4	1.423484
B1	O5	1.451956
O5	H6	0.959066
H7	O18	0.979527
H8	O16	0.970295
H9	O20	0.967193
O10	H11	0.967990
O10	H14	0.971648
O12	H15	0.968270
O12	H13	0.966323
O16	H17	0.982635
O18	H19	0.986959
O20	H21	0.970640
O22	H24	0.989917
O22	H23	0.957835
O25	H27	0.971663
O25	H26	0.961494
O28	H29	0.984642
O28	H30	0.960748
O31	H33	0.977230
O31	H32	0.971453
O34	H36	0.964639
O34	H35	0.987745
O37	H38	0.982828
O37	H39	0.988758
O40	H41	0.983951
O40	H42	0.965293
O43	H45	1.010425
O43	H44	0.962849
O46	H48	0.983253
O46	H47	0.970195
O49	H50	0.968400
O49	H51	0.978245
O52	H54	0.975343
O52	H53	0.984286
O55	H57	0.978629
O55	H56	0.984545
O58	H60	0.958287
O58	H59	1.000081
O61	H63	0.971842
O61	H62	0.961535
O64	H66	0.975165
O64	H65	0.982500

Total SCF energy

	Value	Units
Total Energy	-1925.52735793	Eh
Nuclear Repulsion	3391.40000766	Eh
Electronic Energy	-5316.92736559	Eh
One Electron Energy	-9456.13922513	Eh
Two Electron Energy	4139.21185954	Eh
Potential Energy	-3839.22477864	Eh
Kinetic Energy	1913.69742072	Eh
Virial Ratio	2.00618172

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	26.05144	-24.46341	1.58803
y	14.88730	-15.89997	-1.01266
z	-2.64289	2.12758	-0.51531
μ [Debye]			4.96327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.52735793	Eh
Dispersion correction	-0.03520227	Eh
Final Single Point Energy	-1925.31966456	Eh
Nuclear Repulsion	3391.40000766	Eh

Report data

This HTML file

Title:	/21H2O/21-agua-BF3/acidity/gas CONF8_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495671
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H41BF3O21
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