/9H2O/9Agua-BF3/acidity/gas CONF29

Title:	/9H2O/9Agua-BF3/acidity/gas CONF29_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497894
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H17BF3O9
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 )

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF29_orca
B	-0.390904	-1.223966	0.329138
F	0.570654	-1.522185	-0.676884
F	-1.651993	-1.133397	-0.317996
F	-0.446181	-2.279478	1.244691
O	-0.011218	0.014061	0.968880
H	-0.512635	0.128710	1.799873
H	2.294389	-2.063206	0.015637
H	-1.114698	1.927199	-1.277759
H	1.725519	1.183295	-2.344904
O	-3.268361	1.219326	0.825294
H	-2.570653	1.797106	0.458173
O	2.082451	2.400753	-1.129296
H	2.416735	1.880370	-0.369315
H	-3.169650	0.417378	0.302314
H	1.191258	2.666513	-0.868314
O	-0.929967	2.286160	-0.384882
H	-0.527197	1.529020	0.081573
O	3.029696	-2.148915	0.634692
H	2.585387	-2.352996	1.460118
O	1.399091	0.440639	-2.901725
H	1.365110	-0.305079	-2.295687
O	2.673962	0.781164	1.041315
H	1.735610	0.539132	1.144382
H	3.093398	-0.066810	0.842532
O	-1.293408	0.870463	-2.754126
H	-0.338954	0.743797	-2.950750
H	-1.541212	0.065387	-2.291060
O	-1.920089	0.138259	2.999908
H	-2.084799	-0.801785	2.900130
H	-2.501825	0.569521	2.339501

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	F4	1.398356
B1	F3	1.420328
B1	F2	1.423239
B1	O5	1.444348
O5	H6	0.977299
H7	O18	0.965014
H8	O16	0.979902
H9	O20	0.983942
O10	H14	0.962482
O10	H11	0.977448
O12	H13	0.979855
O12	H15	0.965901
O16	H17	0.976250
O18	H19	0.959368
O20	H21	0.961526
O22	H23	0.974529
O22	H24	0.966696
O25	H26	0.982694
O25	H27	0.961241
O28	H29	0.959566
O28	H30	0.980072

Total SCF energy

	Value	Units
Total Energy	-1010.04934290	Eh
Nuclear Repulsion	1078.75894274	Eh
Electronic Energy	-2088.80828564	Eh
One Electron Energy	-3566.20817530	Eh
Two Electron Energy	1477.39988966	Eh
Potential Energy	-2014.06334416	Eh
Kinetic Energy	1004.01400126	Eh
Virial Ratio	2.00601121

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.82009	-4.33567	-0.51558
y	13.12507	-14.43424	-1.30918
z	-1.26222	1.98471	0.72248
μ [Debye]			4.02034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.0493429	Eh
Dispersion correction	-0.01346846	Eh
Final Single Point Energy	-1009.95448054	Eh
Nuclear Repulsion	1078.75894274	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF29_orca
B	-0.390139	-1.226051	0.327989
F	0.572677	-1.523146	-0.677630
F	-1.650907	-1.136481	-0.320176
F	-0.445629	-2.281402	1.243540
O	-0.012073	0.012182	0.969397
H	-0.513429	0.125645	1.800823
H	2.294061	-2.065532	0.016544
H	-1.112054	1.928727	-1.277895
H	1.725155	1.183608	-2.345645
O	-3.270287	1.217445	0.825095
H	-2.575353	1.798873	0.459200
O	2.084442	2.400852	-1.130244
H	2.415737	1.880925	-0.368855
H	-3.166669	0.416904	0.301310
H	1.192364	2.666427	-0.872338
O	-0.932352	2.286653	-0.383536
H	-0.526953	1.530363	0.081526
O	3.031636	-2.150923	0.633654
H	2.589236	-2.353225	1.460784
O	1.399529	0.440206	-2.902111
H	1.366513	-0.305154	-2.295456
O	2.673734	0.781296	1.042461
H	1.735458	0.539622	1.145954
H	3.091686	-0.066601	0.842442
O	-1.294516	0.872292	-2.753724
H	-0.339703	0.745899	-2.950114
H	-1.543369	0.066492	-2.291659
O	-1.920126	0.141437	3.000631
H	-2.086839	-0.799005	2.903192
H	-2.502316	0.572109	2.340297

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	F4	1.398241
B1	F3	1.420449
B1	F2	1.423569
B1	O5	1.444839
O5	H6	0.977497
H7	O18	0.965470
H8	O16	0.979940
H9	O20	0.984039
O10	H14	0.962265
O10	H11	0.977175
O12	H13	0.979691
O12	H15	0.965841
O16	H17	0.976015
O18	H19	0.959577
O20	H21	0.961604
O22	H23	0.974412
O22	H24	0.966241
O25	H26	0.982961
O25	H27	0.961637
O28	H29	0.960062
O28	H30	0.980033

Total SCF energy

	Value	Units
Total Energy	-1010.04922683	Eh
Nuclear Repulsion	1078.39331569	Eh
Electronic Energy	-2088.44254253	Eh
One Electron Energy	-3565.47540700	Eh
Two Electron Energy	1477.03286447	Eh
Potential Energy	-2014.05846704	Eh
Kinetic Energy	1004.00924020	Eh
Virial Ratio	2.00601587

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.81173	-4.32875	-0.51702
y	13.14756	-14.44876	-1.30120
z	-1.25076	1.97410	0.72333
μ [Debye]			4.00576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04922683	Eh
Dispersion correction	-0.01345892	Eh
Final Single Point Energy	-1009.95450418	Eh
Nuclear Repulsion	1078.39331569	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF29_orca
B	-0.388565	-1.232363	0.325126
F	0.578451	-1.526498	-0.678554
F	-1.647655	-1.144914	-0.327195
F	-0.445095	-2.287561	1.240286
O	-0.014628	0.006528	0.970045
H	-0.516743	0.118352	1.801709
H	2.293401	-2.072632	0.019311
H	-1.118007	1.928952	-1.273809
H	1.729546	1.182312	-2.346816
O	-3.273293	1.214070	0.823226
H	-2.582353	1.801285	0.460503
O	2.085929	2.401735	-1.132402
H	2.414057	1.882347	-0.369603
H	-3.158117	0.414811	0.300304
H	1.193260	2.667239	-0.877052
O	-0.928446	2.292355	-0.383680
H	-0.529977	1.534574	0.083715
O	3.037008	-2.153484	0.631290
H	2.600861	-2.355439	1.462307
O	1.400368	0.440598	-2.903517
H	1.369539	-0.305818	-2.297759
O	2.671778	0.782084	1.045079
H	1.734241	0.539527	1.150687
H	3.087754	-0.064976	0.841126
O	-1.295250	0.878702	-2.752495
H	-0.341217	0.747269	-2.950666
H	-1.550057	0.072202	-2.293381
O	-1.920161	0.150517	3.002611
H	-2.094097	-0.790393	2.913540
H	-2.503025	0.579065	2.341522

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	F4	1.397911
B1	F3	1.420731
B1	F2	1.424433
B1	O5	1.445891
O5	H6	0.977900
H7	O18	0.966440
H8	O16	0.979962
H9	O20	0.984080
O10	H14	0.962044
O10	H11	0.976620
O12	H13	0.979436
O12	H15	0.965688
O16	H17	0.975432
O18	H19	0.960000
O20	H21	0.961785
O22	H23	0.974147
O22	H24	0.965476
O25	H26	0.983222
O25	H27	0.962369
O28	H29	0.960989
O28	H30	0.980011

Total SCF energy

	Value	Units
Total Energy	-1010.04892310	Eh
Nuclear Repulsion	1077.49589792	Eh
Electronic Energy	-2087.54482101	Eh
One Electron Energy	-3563.69095278	Eh
Two Electron Energy	1476.14613177	Eh
Potential Energy	-2014.05015146	Eh
Kinetic Energy	1004.00122836	Eh
Virial Ratio	2.00602359

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.77516	-4.31705	-0.54189
y	13.19245	-14.49551	-1.30306
z	-1.20989	1.94802	0.73812
μ [Debye]			4.04811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.0489231	Eh
Dispersion correction	-0.01343317	Eh
Final Single Point Energy	-1009.95453122	Eh
Nuclear Repulsion	1077.49589792	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF29_orca
B	-0.389288	-1.232431	0.325493
F	0.578026	-1.526772	-0.677688
F	-1.647972	-1.143906	-0.327443
F	-0.446360	-2.288136	1.240014
O	-0.015007	0.006325	0.969749
H	-0.517381	0.119069	1.800918
H	2.293808	-2.071530	0.019542
H	-1.114028	1.930859	-1.275456
H	1.728913	1.182337	-2.347481
O	-3.273358	1.212572	0.822607
H	-2.582504	1.800213	0.460454
O	2.085630	2.401369	-1.132453
H	2.414939	1.882159	-0.369980
H	-3.156800	0.412614	0.300633
H	1.193405	2.667390	-0.875848
O	-0.929599	2.292409	-0.383489
H	-0.529531	1.535201	0.083642
O	3.037209	-2.153022	0.631138
H	2.601645	-2.356082	1.461962
O	1.399844	0.440531	-2.904026
H	1.368540	-0.305698	-2.298176
O	2.671282	0.781863	1.045401
H	1.733617	0.539090	1.149862
H	3.088096	-0.064989	0.840427
O	-1.295471	0.878191	-2.751794
H	-0.341287	0.748684	-2.949416
H	-1.548457	0.071409	-2.293056
O	-1.920176	0.150913	3.003011
H	-2.095361	-0.789413	2.915315
H	-2.502866	0.579225	2.341594

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	F4	1.397898
B1	F3	1.420721
B1	F2	1.424326
B1	O5	1.445569
O5	H6	0.977718
H7	O18	0.966093
H8	O16	0.979968
H9	O20	0.984025
O10	H14	0.962276
O10	H11	0.976604
O12	H13	0.979484
O12	H15	0.965753
O16	H17	0.975515
O18	H19	0.959801
O20	H21	0.961713
O22	H23	0.974200
O22	H24	0.965871
O25	H26	0.983002
O25	H27	0.961946
O28	H29	0.960517
O28	H30	0.980026

Total SCF energy

	Value	Units
Total Energy	-1010.04895114	Eh
Nuclear Repulsion	1077.54153568	Eh
Electronic Energy	-2087.59048682	Eh
One Electron Energy	-3563.78072555	Eh
Two Electron Energy	1476.19023873	Eh
Potential Energy	-2014.05233062	Eh
Kinetic Energy	1004.00337948	Eh
Virial Ratio	2.00602147

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.78765	-4.32145	-0.53381
y	13.19555	-14.49581	-1.30026
z	-1.21168	1.94947	0.73778
μ [Debye]			4.03493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04895114	Eh
Dispersion correction	-0.0134343	Eh
Final Single Point Energy	-1009.95454267	Eh
Nuclear Repulsion	1077.54153568	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF29_orca
B	-0.390737	-1.232288	0.325823
F	0.576977	-1.526392	-0.676731
F	-1.648955	-1.141989	-0.327858
F	-0.448861	-2.289643	1.238246
O	-0.016203	0.005620	0.969793
H	-0.518424	0.119167	1.800488
H	2.294404	-2.068490	0.019687
H	-1.111646	1.933890	-1.276297
H	1.725189	1.183161	-2.348650
O	-3.271038	1.208147	0.821211
H	-2.583407	1.797967	0.456483
O	2.085419	2.400621	-1.132024
H	2.415359	1.881992	-0.369403
H	-3.153310	0.407218	0.300420
H	1.193323	2.667264	-0.875000
O	-0.928537	2.292995	-0.382929
H	-0.526563	1.535657	0.082511
O	3.038044	-2.152540	0.629642
H	2.604620	-2.356227	1.461030
O	1.399507	0.439734	-2.904815
H	1.366089	-0.305377	-2.297877
O	2.670174	0.780611	1.044958
H	1.732133	0.537921	1.147779
H	3.088658	-0.066445	0.841500
O	-1.294284	0.878767	-2.750470
H	-0.340581	0.749432	-2.948543
H	-1.545702	0.072445	-2.291323
O	-1.920622	0.153427	3.004456
H	-2.097537	-0.786130	2.920844
H	-2.503977	0.579932	2.342506

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	F4	1.397817
B1	F3	1.420762
B1	F2	1.424107
B1	O5	1.444780
O5	H6	0.977330
H7	O18	0.965458
H8	O16	0.980098
H9	O20	0.983906
O10	H14	0.962585
O10	H11	0.976602
O12	H13	0.979504
O12	H15	0.965917
O16	H17	0.975591
O18	H19	0.959453
O20	H21	0.961603
O22	H23	0.974367
O22	H24	0.966451
O25	H26	0.982604
O25	H27	0.961344
O28	H29	0.959717
O28	H30	0.979994

Total SCF energy

	Value	Units
Total Energy	-1010.04903679	Eh
Nuclear Repulsion	1077.71523719	Eh
Electronic Energy	-2087.76427398	Eh
One Electron Energy	-3564.12995327	Eh
Two Electron Energy	1476.36567929	Eh
Potential Energy	-2014.05940572	Eh
Kinetic Energy	1004.01036893	Eh
Virial Ratio	2.00601455

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.80013	-4.33363	-0.53350
y	13.19956	-14.49498	-1.29542
z	-1.20836	1.94954	0.74118
μ [Debye]			4.02865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04903679	Eh
Dispersion correction	-0.01343864	Eh
Final Single Point Energy	-1009.95454898	Eh
Nuclear Repulsion	1077.71523719	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF29_orca
B	-0.391080	-1.233114	0.324954
F	0.577665	-1.526335	-0.677004
F	-1.648831	-1.142827	-0.330009
F	-0.449998	-2.291146	1.236349
O	-0.017485	0.004364	0.970002
H	-0.520026	0.118005	1.800505
H	2.294417	-2.068644	0.019912
H	-1.109312	1.934918	-1.276667
H	1.727170	1.181637	-2.348176
O	-3.271904	1.204991	0.818536
H	-2.582806	1.795668	0.458361
O	2.085167	2.400919	-1.132162
H	2.414768	1.881279	-0.370095
H	-3.147972	0.403184	0.300405
H	1.193196	2.667694	-0.874895
O	-0.928003	2.294425	-0.383132
H	-0.527573	1.537151	0.083580
O	3.039440	-2.151113	0.628565
H	2.608474	-2.357410	1.460610
O	1.398270	0.439856	-2.904569
H	1.365590	-0.306241	-2.298753
O	2.668937	0.780153	1.045216
H	1.731048	0.536898	1.147868
H	3.087939	-0.066423	0.841248
O	-1.294824	0.880186	-2.750021
H	-0.341185	0.750794	-2.948648
H	-1.545894	0.074045	-2.290138
O	-1.921541	0.157309	3.005849
H	-2.100495	-0.782310	2.925883
H	-2.503642	0.582537	2.341881

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	F4	1.397692
B1	F3	1.420938
B1	F2	1.424207
B1	O5	1.444649
O5	H6	0.977342
H7	O18	0.965567
H8	O16	0.980063
H9	O20	0.983864
O10	H14	0.962660
O10	H11	0.976464
O12	H13	0.979494
O12	H15	0.965902
O16	H17	0.975514
O18	H19	0.959473
O20	H21	0.961635
O22	H23	0.974344
O22	H24	0.966363
O25	H26	0.982661
O25	H27	0.961453
O28	H29	0.959845
O28	H30	0.980058

Total SCF energy

	Value	Units
Total Energy	-1010.04904480	Eh
Nuclear Repulsion	1077.64422430	Eh
Electronic Energy	-2087.69326910	Eh
One Electron Energy	-3563.98432344	Eh
Two Electron Energy	1476.29105434	Eh
Potential Energy	-2014.05818249	Eh
Kinetic Energy	1004.00913770	Eh
Virial Ratio	2.00601579

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.80951	-4.33417	-0.52467
y	13.20145	-14.50338	-1.30193
z	-1.19142	1.93987	0.74846
μ [Debye]			4.04336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.0490448	Eh
Dispersion correction	-0.01343749	Eh
Final Single Point Energy	-1009.95455761	Eh
Nuclear Repulsion	1077.6442243	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF29_orca
B	-0.391019	-1.233997	0.324145
F	0.578371	-1.526302	-0.677642
F	-1.648561	-1.144115	-0.331723
F	-0.450231	-2.292152	1.235227
O	-0.018173	0.003279	0.970320
H	-0.520699	0.116873	1.800981
H	2.294640	-2.068489	0.019726
H	-1.110113	1.934886	-1.275595
H	1.727698	1.180982	-2.348031
O	-3.270773	1.202605	0.817947
H	-2.584261	1.795078	0.456071
O	2.085393	2.400577	-1.132299
H	2.414360	1.881129	-0.369853
H	-3.145305	0.401174	0.299965
H	1.193677	2.668210	-0.875265
O	-0.926792	2.295274	-0.382862
H	-0.527706	1.537687	0.084181
O	3.040610	-2.150711	0.627748
H	2.610634	-2.358162	1.460144
O	1.398268	0.439334	-2.904338
H	1.365436	-0.306709	-2.298383
O	2.668118	0.779937	1.045644
H	1.730445	0.536448	1.148686
H	3.086724	-0.066236	0.840433
O	-1.294924	0.881843	-2.749911
H	-0.341198	0.751370	-2.948620
H	-1.547258	0.075746	-2.289958
O	-1.921535	0.160259	3.006625
H	-2.102159	-0.779677	2.929768
H	-2.504158	0.584313	2.342322

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	F4	1.397594
B1	F3	1.421145
B1	F2	1.424337
B1	O5	1.444787
O5	H6	0.977463
H7	O18	0.965879
H8	O16	0.980030
H9	O20	0.983892
O10	H14	0.962465
O10	H11	0.976359
O12	H13	0.979474
O12	H15	0.965842
O16	H17	0.975365
O18	H19	0.959582
O20	H21	0.961686
O22	H23	0.974236
O22	H24	0.966101
O25	H26	0.982905
O25	H27	0.961780
O28	H29	0.960214
O28	H30	0.980087

Total SCF energy

	Value	Units
Total Energy	-1010.04903737	Eh
Nuclear Repulsion	1077.58739782	Eh
Electronic Energy	-2087.63643520	Eh
One Electron Energy	-3563.87591667	Eh
Two Electron Energy	1476.23948147	Eh
Potential Energy	-2014.05602767	Eh
Kinetic Energy	1004.00699029	Eh
Virial Ratio	2.00601793

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.80352	-4.33427	-0.53075
y	13.20759	-14.50980	-1.30221
z	-1.18074	1.93243	0.75169
μ [Debye]			4.05294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04903737	Eh
Dispersion correction	-0.01343578	Eh
Final Single Point Energy	-1009.9545625	Eh
Nuclear Repulsion	1077.58739782	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF29_orca
B	-0.391019	-1.233997	0.324145
F	0.578371	-1.526302	-0.677642
F	-1.648561	-1.144115	-0.331723
F	-0.450231	-2.292152	1.235227
O	-0.018173	0.003279	0.970320
H	-0.520699	0.116873	1.800981
H	2.294640	-2.068489	0.019726
H	-1.110113	1.934886	-1.275595
H	1.727698	1.180982	-2.348031
O	-3.270773	1.202605	0.817947
H	-2.584261	1.795078	0.456071
O	2.085393	2.400577	-1.132299
H	2.414360	1.881129	-0.369853
H	-3.145305	0.401174	0.299965
H	1.193677	2.668210	-0.875265
O	-0.926792	2.295274	-0.382862
H	-0.527706	1.537687	0.084181
O	3.040610	-2.150711	0.627748
H	2.610634	-2.358162	1.460144
O	1.398268	0.439334	-2.904338
H	1.365436	-0.306709	-2.298383
O	2.668118	0.779937	1.045644
H	1.730445	0.536448	1.148686
H	3.086724	-0.066236	0.840433
O	-1.294924	0.881843	-2.749911
H	-0.341198	0.751370	-2.948620
H	-1.547258	0.075746	-2.289958
O	-1.921535	0.160259	3.006625
H	-2.102159	-0.779677	2.929768
H	-2.504158	0.584313	2.342322

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	F4	1.397594
B1	F3	1.421145
B1	F2	1.424337
B1	O5	1.444787
O5	H6	0.977463
H7	O18	0.965879
H8	O16	0.980030
H9	O20	0.983892
O10	H14	0.962465
O10	H11	0.976359
O12	H13	0.979474
O12	H15	0.965842
O16	H17	0.975365
O18	H19	0.959582
O20	H21	0.961686
O22	H23	0.974236
O22	H24	0.966101
O25	H26	0.982905
O25	H27	0.961780
O28	H29	0.960214
O28	H30	0.980087

Total SCF energy

	Value	Units
Total Energy	-1010.04903163	Eh
Nuclear Repulsion	1077.58739782	Eh
Electronic Energy	-2087.63642946	Eh
One Electron Energy	-3563.87549042	Eh
Two Electron Energy	1476.23906097	Eh
Potential Energy	-2014.05566828	Eh
Kinetic Energy	1004.00663665	Eh
Virial Ratio	2.00601828

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.80352	-4.33420	-0.53067
y	13.20759	-14.50977	-1.30219
z	-1.18074	1.93242	0.75167
μ [Debye]			4.05281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04903163	Eh
Dispersion correction	-0.01343578	Eh
Final Single Point Energy	-1009.95455676	Eh
Nuclear Repulsion	1077.58739782	Eh

Report data

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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