/6H2O/6Agua-BF3/basicity/gas CONF68

Title:	/6H2O/6Agua-BF3/basicity/gas CONF68_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498450
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13BF3O6
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 )

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF68_orca
B	-0.229290	-0.296715	-0.535025
F	-1.139161	0.169830	0.375675
F	0.495240	0.787132	-1.099641
F	0.674394	-1.199159	0.013498
O	-0.978858	-0.966886	-1.649965
H	-2.097066	-1.225679	-1.547094
H	1.806744	1.294687	-0.456861
H	3.944902	-0.975436	1.344859
H	2.565150	3.745555	2.259141
H	-4.554998	-1.638247	1.600683
O	2.657002	1.507895	0.024772
H	2.574664	2.372832	0.554979
O	-3.291584	-1.510437	-1.424205
H	-3.874427	-0.901807	-1.890215
H	2.909410	0.704947	0.626033
H	-3.553263	-1.529820	-0.454302
O	2.448000	3.689236	1.305731
H	2.830868	4.484219	0.921415
O	3.141462	-0.465658	1.487686
H	2.398144	-1.072783	1.383002
O	-3.747248	-1.495635	1.102242
H	-3.209301	-0.864049	1.586561
H	-0.482404	-1.634978	-2.136016

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	F3	1.420725
B1	F2	1.369271
B1	O5	1.501357
B1	F4	1.389938
O5	H6	1.152365
O5	H23	0.963877
H6	O13	1.234124
H7	O11	1.000183
H8	O19	0.962179
H9	O17	0.962230
H10	O21	0.959813
O11	H12	1.017848
O11	H15	1.034384
O13	H16	1.004770
O13	H14	0.962965
O17	H18	0.962437
O19	H20	0.965444
O21	H22	0.960652

Total SCF energy

	Value	Units
Total Energy	-782.04827283	Eh
Nuclear Repulsion	653.09256309	Eh
Electronic Energy	-1435.14083592	Eh
One Electron Energy	-2372.23608491	Eh
Two Electron Energy	937.09524900	Eh
Potential Energy	-1559.37956166	Eh
Kinetic Energy	777.33128883	Eh
Virial Ratio	2.00606818

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.17930	-0.66684	0.51246
y	2.69721	-1.76630	0.93091
z	4.72792	-3.59137	1.13655
μ [Debye]			3.95489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04827283	Eh
Dispersion correction	-0.0073404	Eh
Final Single Point Energy	-781.98416226	Eh
Nuclear Repulsion	653.09256309	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF68_orca
B	-0.228350	-0.297864	-0.535678
F	-1.138074	0.167649	0.375861
F	0.494998	0.787189	-1.099862
F	0.676114	-1.199913	0.010870
O	-0.979090	-0.967498	-1.650711
H	-2.097132	-1.226760	-1.547416
H	1.806523	1.294393	-0.457040
H	3.944241	-0.975098	1.346199
H	2.562028	3.747419	2.257710
H	-4.554783	-1.637918	1.600760
O	2.656089	1.507939	0.025692
H	2.573301	2.373240	0.555394
O	-3.291926	-1.510471	-1.423873
H	-3.874213	-0.900767	-1.889137
H	2.908472	0.704905	0.626976
H	-3.552690	-1.529148	-0.453793
O	2.448604	3.689953	1.304938
H	2.834112	4.483705	0.923021
O	3.140512	-0.465662	1.488293
H	2.397988	-1.073587	1.382388
O	-3.746903	-1.494522	1.102878
H	-3.208562	-0.863953	1.588171
H	-0.482883	-1.634194	-2.138701

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	F3	1.420872
B1	F2	1.369381
B1	O5	1.501772
B1	F4	1.389411
O5	H6	1.152347
O5	H23	0.963763
H6	O13	1.234215
H7	O11	1.000197
H8	O19	0.962131
H9	O17	0.961219
H10	O21	0.959749
O11	H12	1.017931
O11	H15	1.034458
O13	H16	1.004690
O13	H14	0.962947
O17	H18	0.961519
O19	H20	0.965469
O21	H22	0.960696

Total SCF energy

	Value	Units
Total Energy	-782.04827050	Eh
Nuclear Repulsion	653.10679577	Eh
Electronic Energy	-1435.15506627	Eh
One Electron Energy	-2372.26191172	Eh
Two Electron Energy	937.10684546	Eh
Potential Energy	-1559.38394046	Eh
Kinetic Energy	777.33566995	Eh
Virial Ratio	2.00606250

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.17266	-0.65968	0.51298
y	2.70559	-1.77375	0.93185
z	4.73508	-3.59582	1.13926
μ [Debye]			3.96178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.0482705	Eh
Dispersion correction	-0.00734036	Eh
Final Single Point Energy	-781.98416898	Eh
Nuclear Repulsion	653.10679577	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF68_orca
B	-0.225717	-0.301058	-0.537880
F	-1.134713	0.163107	0.375365
F	0.495774	0.785802	-1.101686
F	0.679773	-1.202784	0.004856
O	-0.979519	-0.968908	-1.652986
H	-2.097381	-1.227668	-1.547828
H	1.804385	1.294724	-0.455328
H	3.942640	-0.974162	1.349290
H	2.551753	3.751555	2.255800
H	-4.553917	-1.637142	1.601639
O	2.653726	1.507842	0.027937
H	2.572779	2.374468	0.555937
O	-3.292539	-1.510408	-1.422942
H	-3.873934	-0.898157	-1.886008
H	2.905803	0.704779	0.629515
H	-3.551167	-1.528233	-0.452390
O	2.449515	3.691968	1.302583
H	2.843150	4.483438	0.925843
O	3.137790	-0.466021	1.489668
H	2.397259	-1.075922	1.380740
O	-3.745930	-1.491807	1.104654
H	-3.206660	-0.863754	1.592165
H	-0.484509	-1.632637	-2.146040

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	F3	1.421158
B1	F2	1.369576
B1	O5	1.502565
B1	F4	1.388375
O5	H6	1.152228
O5	H23	0.963677
H6	O13	1.234480
H7	O11	1.000172
H8	O19	0.962131
H9	O17	0.960534
H10	O21	0.959666
O11	H12	1.018026
O11	H15	1.034577
O13	H16	1.004578
O13	H14	0.962965
O17	H18	0.960888
O19	H20	0.965521
O21	H22	0.960692

Total SCF energy

	Value	Units
Total Energy	-782.04826680	Eh
Nuclear Repulsion	653.12289416	Eh
Electronic Energy	-1435.17116096	Eh
One Electron Energy	-2372.29252550	Eh
Two Electron Energy	937.12136454	Eh
Potential Energy	-1559.38589616	Eh
Kinetic Energy	777.33762936	Eh
Virial Ratio	2.00605996

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.15250	-0.63980	0.51271
y	2.73191	-1.79533	0.93658
z	4.75997	-3.61089	1.14908
μ [Debye]			3.98702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.0482668	Eh
Dispersion correction	-0.00734001	Eh
Final Single Point Energy	-781.98417616	Eh
Nuclear Repulsion	653.12289416	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF68_orca
B	-0.224675	-0.302691	-0.539403
F	-1.133263	0.161639	0.374174
F	0.497196	0.784023	-1.103151
F	0.680315	-1.204947	0.002940
O	-0.979394	-0.969561	-1.654576
H	-2.097060	-1.228282	-1.548733
H	1.804887	1.293974	-0.456342
H	3.941797	-0.973614	1.350156
H	2.546167	3.753510	2.256078
H	-4.552867	-1.637018	1.602987
O	2.652581	1.508122	0.029460
H	2.569596	2.374725	0.557091
O	-3.292643	-1.509582	-1.422033
H	-3.873832	-0.896420	-1.884218
H	2.904450	0.705036	0.631123
H	-3.550348	-1.527082	-0.451250
O	2.449638	3.693545	1.301836
H	2.848634	4.483526	0.926418
O	3.136284	-0.466414	1.490329
H	2.396457	-1.076896	1.379893
O	-3.744961	-1.491105	1.106031
H	-3.205703	-0.863502	1.594013
H	-0.484902	-1.631976	-2.149938

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	F3	1.421217
B1	F2	1.369583
B1	O5	1.502640
B1	F4	1.388239
O5	H6	1.152092
O5	H23	0.963691
H6	O13	1.234747
H7	O11	1.000224
H8	O19	0.962160
H9	O17	0.960985
H10	O21	0.959671
O11	H12	1.017979
O11	H15	1.034593
O13	H16	1.004558
O13	H14	0.962997
O17	H18	0.961357
O19	H20	0.965520
O21	H22	0.960631

Total SCF energy

	Value	Units
Total Energy	-782.04826874	Eh
Nuclear Repulsion	653.11466724	Eh
Electronic Energy	-1435.16293598	Eh
One Electron Energy	-2372.27864958	Eh
Two Electron Energy	937.11571360	Eh
Potential Energy	-1559.38444937	Eh
Kinetic Energy	777.33618063	Eh
Virial Ratio	2.00606184

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.14338	-0.63176	0.51162
y	2.74646	-1.80756	0.93891
z	4.77231	-3.62157	1.15075
μ [Debye]			3.99274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04826874	Eh
Dispersion correction	-0.00733953	Eh
Final Single Point Energy	-781.98418321	Eh
Nuclear Repulsion	653.11466724	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF68_orca
B	-0.219709	-0.310470	-0.547374
F	-1.125906	0.155367	0.367777
F	0.504570	0.774730	-1.111377
F	0.682637	-1.215805	-0.006607
O	-0.979004	-0.972425	-1.662408
H	-2.095749	-1.229537	-1.551974
H	1.802517	1.293851	-0.454682
H	3.937444	-0.970794	1.355396
H	2.514660	3.762347	2.256032
H	-4.547248	-1.636270	1.609975
O	2.647493	1.508662	0.035752
H	2.565024	2.376940	0.560436
O	-3.292900	-1.505783	-1.417883
H	-3.873432	-0.888056	-1.875030
H	2.897813	0.705592	0.638088
H	-3.546012	-1.523325	-0.445993
O	2.448794	3.700641	1.297311
H	2.874865	4.482603	0.930056
O	3.128360	-0.468513	1.493513
H	2.392154	-1.081971	1.375320
O	-3.740358	-1.487185	1.112254
H	-3.200237	-0.862710	1.602936
H	-0.487467	-1.628934	-2.168731

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	F3	1.421386
B1	F2	1.369561
B1	O5	1.502669
B1	F4	1.387908
O5	H6	1.151270
O5	H23	0.963834
H6	O13	1.235906
H7	O11	1.000327
H8	O19	0.962278
H9	O17	0.962960
H10	O21	0.959700
O11	H12	1.017841
O11	H15	1.034597
O13	H16	1.004462
O13	H14	0.963113
O17	H18	0.963264
O19	H20	0.965557
O21	H22	0.960452

Total SCF energy

	Value	Units
Total Energy	-782.04827368	Eh
Nuclear Repulsion	653.09874164	Eh
Electronic Energy	-1435.14701532	Eh
One Electron Energy	-2372.25606136	Eh
Two Electron Energy	937.10904604	Eh
Potential Energy	-1559.37571418	Eh
Kinetic Energy	777.32744050	Eh
Virial Ratio	2.00607316

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.10073	-0.59211	0.50862
y	2.81884	-1.86595	0.95290
z	4.84370	-3.67614	1.16756
μ [Debye]			4.04290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04827368	Eh
Dispersion correction	-0.00733777	Eh
Final Single Point Energy	-781.98420209	Eh
Nuclear Repulsion	653.09874164	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF68_orca
B	-0.220808	-0.308780	-0.546076
F	-1.127409	0.157230	0.368545
F	0.503549	0.776237	-1.110103
F	0.681689	-1.213839	-0.004470
O	-0.979051	-0.971647	-1.661037
H	-2.095921	-1.228820	-1.551162
H	1.803524	1.293677	-0.455407
H	3.937925	-0.971355	1.354678
H	2.521539	3.760663	2.255740
H	-4.547726	-1.636529	1.609050
O	2.648685	1.508594	0.034599
H	2.565484	2.376385	0.559979
O	-3.292667	-1.506394	-1.418624
H	-3.873463	-0.889707	-1.876713
H	2.899073	0.705544	0.636903
H	-3.546666	-1.524177	-0.446973
O	2.448604	3.699113	1.298523
H	2.868686	4.482247	0.929301
O	3.129474	-0.468217	1.493015
H	2.392542	-1.080960	1.375886
O	-3.740855	-1.488077	1.111115
H	-3.200900	-0.862765	1.601020
H	-0.486990	-1.629462	-2.164983

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	F3	1.421296
B1	F2	1.369534
B1	O5	1.502486
B1	F4	1.388153
O5	H6	1.151351
O5	H23	0.963746
H6	O13	1.235643
H7	O11	1.000296
H8	O19	0.962226
H9	O17	0.961963
H10	O21	0.959697
O11	H12	1.017845
O11	H15	1.034579
O13	H16	1.004459
O13	H14	0.963054
O17	H18	0.962337
O19	H20	0.965527
O21	H22	0.960507

Total SCF energy

	Value	Units
Total Energy	-782.04827834	Eh
Nuclear Repulsion	653.12174081	Eh
Electronic Energy	-1435.17001915	Eh
One Electron Energy	-2372.29794421	Eh
Two Electron Energy	937.12792506	Eh
Potential Energy	-1559.38081095	Eh
Kinetic Energy	777.33253260	Eh
Virial Ratio	2.00606657

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.10969	-0.60052	0.50917
y	2.80384	-1.85377	0.95007
z	4.83096	-3.66745	1.16351
μ [Debye]			4.03148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04827834	Eh
Dispersion correction	-0.0073385	Eh
Final Single Point Energy	-781.98420394	Eh
Nuclear Repulsion	653.12174081	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF68_orca
B	-0.220377	-0.309482	-0.548085
F	-1.126533	0.157448	0.366462
F	0.505223	0.774616	-1.112076
F	0.681222	-1.215592	-0.006038
O	-0.979061	-0.971542	-1.662801
H	-2.095498	-1.228756	-1.551529
H	1.804824	1.292935	-0.456581
H	3.935757	-0.970997	1.357208
H	2.514504	3.762772	2.254565
H	-4.544499	-1.636910	1.611617
O	2.648449	1.508618	0.035703
H	2.563379	2.376303	0.560853
O	-3.292427	-1.505482	-1.417640
H	-3.873212	-0.888105	-1.874701
H	2.897770	0.705602	0.638493
H	-3.545288	-1.523486	-0.445796
O	2.447881	3.699951	1.297863
H	2.873352	4.480091	0.930780
O	3.126497	-0.468858	1.494014
H	2.390324	-1.081926	1.373723
O	-3.738465	-1.487610	1.112590
H	-3.198240	-0.862336	1.602368
H	-0.487275	-1.628315	-2.168217

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	F3	1.421214
B1	F2	1.369503
B1	O5	1.502171
B1	F4	1.388428
O5	H6	1.151074
O5	H23	0.963665
H6	O13	1.235776
H7	O11	1.000283
H8	O19	0.962165
H9	O17	0.961074
H10	O21	0.959692
O11	H12	1.017790
O11	H15	1.034578
O13	H16	1.004362
O13	H14	0.963001
O17	H18	0.961454
O19	H20	0.965543
O21	H22	0.960569

Total SCF energy

	Value	Units
Total Energy	-782.04828968	Eh
Nuclear Repulsion	653.17798853	Eh
Electronic Energy	-1435.22627820	Eh
One Electron Energy	-2372.40528872	Eh
Two Electron Energy	937.17901052	Eh
Potential Energy	-1559.38492292	Eh
Kinetic Energy	777.33663324	Eh
Virial Ratio	2.00606128

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.10520	-0.59619	0.50901
y	2.81121	-1.86006	0.95115
z	4.84724	-3.68137	1.16587
μ [Debye]			4.03740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04828968	Eh
Dispersion correction	-0.0073394	Eh
Final Single Point Energy	-781.98420973	Eh
Nuclear Repulsion	653.17798853	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF68_orca
B	-0.220028	-0.309826	-0.550266
F	-1.125826	0.157837	0.364253
F	0.506576	0.773476	-1.114260
F	0.680781	-1.216821	-0.007883
O	-0.979140	-0.971242	-1.664767
H	-2.095191	-1.228812	-1.552187
H	1.804659	1.293355	-0.455959
H	3.932820	-0.971278	1.360465
H	2.503983	3.764290	2.253599
H	-4.540243	-1.637395	1.614603
O	2.648477	1.508179	0.036106
H	2.564771	2.376260	0.560825
O	-3.292226	-1.504757	-1.416580
H	-3.873129	-0.886761	-1.872625
H	2.896538	0.705030	0.639317
H	-3.543780	-1.522879	-0.444459
O	2.446946	3.700361	1.296399
H	2.879403	4.478083	0.932708
O	3.122943	-0.469543	1.494947
H	2.387286	-1.082705	1.372028
O	-3.735108	-1.487263	1.114378
H	-3.194765	-0.861630	1.603572
H	-0.487458	-1.627055	-2.171473

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	F3	1.421121
B1	F2	1.369498
B1	O5	1.501944
B1	F4	1.388624
O5	H6	1.150907
O5	H23	0.963635
H6	O13	1.235891
H7	O11	1.000153
H8	O19	0.962146
H9	O17	0.961027
H10	O21	0.959691
O11	H12	1.017792
O11	H15	1.034624
O13	H16	1.004304
O13	H14	0.962987
O17	H18	0.961323
O19	H20	0.965540
O21	H22	0.960572

Total SCF energy

	Value	Units
Total Energy	-782.04831042	Eh
Nuclear Repulsion	653.24979897	Eh
Electronic Energy	-1435.29810939	Eh
One Electron Energy	-2372.54630699	Eh
Two Electron Energy	937.24819760	Eh
Potential Energy	-1559.38516519	Eh
Kinetic Energy	777.33685476	Eh
Virial Ratio	2.00606102

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.10160	-0.59265	0.50894
y	2.81628	-1.86331	0.95297
z	4.86789	-3.69545	1.17244
μ [Debye]			4.05239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04831042	Eh
Dispersion correction	-0.00734062	Eh
Final Single Point Energy	-781.98421368	Eh
Nuclear Repulsion	653.24979897	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF68_orca
B	-0.220028	-0.309826	-0.550266
F	-1.125826	0.157837	0.364253
F	0.506576	0.773476	-1.114260
F	0.680781	-1.216821	-0.007883
O	-0.979140	-0.971242	-1.664767
H	-2.095191	-1.228812	-1.552187
H	1.804659	1.293355	-0.455959
H	3.932820	-0.971278	1.360465
H	2.503983	3.764290	2.253599
H	-4.540243	-1.637395	1.614603
O	2.648477	1.508179	0.036106
H	2.564771	2.376260	0.560825
O	-3.292226	-1.504757	-1.416580
H	-3.873129	-0.886761	-1.872625
H	2.896538	0.705030	0.639317
H	-3.543780	-1.522879	-0.444459
O	2.446946	3.700361	1.296399
H	2.879403	4.478083	0.932708
O	3.122943	-0.469543	1.494947
H	2.387286	-1.082705	1.372028
O	-3.735108	-1.487263	1.114378
H	-3.194765	-0.861630	1.603572
H	-0.487458	-1.627055	-2.171473

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	F3	1.421121
B1	F2	1.369498
B1	O5	1.501944
B1	F4	1.388624
O5	H6	1.150907
O5	H23	0.963635
H6	O13	1.235891
H7	O11	1.000153
H8	O19	0.962146
H9	O17	0.961027
H10	O21	0.959691
O11	H12	1.017792
O11	H15	1.034624
O13	H16	1.004304
O13	H14	0.962987
O17	H18	0.961323
O19	H20	0.965540
O21	H22	0.960572

Total SCF energy

	Value	Units
Total Energy	-782.04830872	Eh
Nuclear Repulsion	653.24979897	Eh
Electronic Energy	-1435.29810769	Eh
One Electron Energy	-2372.54622632	Eh
Two Electron Energy	937.24811863	Eh
Potential Energy	-1559.38505746	Eh
Kinetic Energy	777.33674875	Eh
Virial Ratio	2.00606116

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.10160	-0.59265	0.50895
y	2.81628	-1.86332	0.95296
z	4.86789	-3.69550	1.17239
μ [Debye]			4.05229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04830872	Eh
Dispersion correction	-0.00734062	Eh
Final Single Point Energy	-781.98421198	Eh
Nuclear Repulsion	653.24979897	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