/6H2O/6Agua-BF3/acidity/gas CONF3

Title:	/6H2O/6Agua-BF3/acidity/gas CONF3_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498568
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11BF3O6
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 )

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF3_orca
B	-1.627518	-0.115611	0.231686
F	-2.908124	-0.654590	0.109904
F	-0.762317	-1.184848	0.665024
F	-1.167584	0.319517	-1.031646
O	-1.563986	0.995013	1.142626
H	-2.002176	0.777938	1.966072
H	0.116797	1.868439	1.408995
H	1.129767	-0.841219	1.520698
H	-0.013867	-1.472082	-2.170408
O	2.775007	-0.523624	-1.014475
H	2.640586	-0.532099	-0.045434
O	1.404975	1.867924	-1.361630
H	0.511299	1.511880	-1.404693
H	2.132016	-1.168066	-1.345912
H	1.971704	1.069029	-1.321895
O	1.988156	-0.430625	1.667641
H	1.763712	0.525713	1.691917
O	1.049481	2.143583	1.423285
H	1.266479	2.227039	0.474940
O	0.464713	-2.196654	-1.758221
H	0.101103	-2.176888	-0.864340

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	1.413111
B1	O5	1.437823
B1	F3	1.442090
B1	F2	1.394733
O5	H6	0.957703
H7	O18	0.972527
H8	O16	0.962814
H9	O20	0.961219
O10	H11	0.978356
O10	H14	0.968810
O12	H13	0.962953
O12	H15	0.980303
O16	H17	0.982622
O18	H19	0.976428
O20	H21	0.965208

Total SCF energy

	Value	Units
Total Energy	-781.18318247	Eh
Nuclear Repulsion	668.70989657	Eh
Electronic Energy	-1449.89307904	Eh
One Electron Energy	-2430.33586491	Eh
Two Electron Energy	980.44278586	Eh
Potential Energy	-1557.75603170	Eh
Kinetic Energy	776.57284923	Eh
Virial Ratio	2.00593677

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.90193	-15.98496	-1.08303
y	3.14842	-3.60525	-0.45682
z	0.01410	0.30531	0.31942
μ [Debye]			3.09607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18318247	Eh
Dispersion correction	-0.00834078	Eh
Final Single Point Energy	-781.11418566	Eh
Nuclear Repulsion	668.70989657	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF3_orca
B	-1.629864	-0.115294	0.231622
F	-2.910312	-0.652932	0.110650
F	-0.764837	-1.185649	0.663222
F	-1.169495	0.319053	-1.031664
O	-1.564878	0.994616	1.143412
H	-2.002209	0.777815	1.967273
H	0.118004	1.865968	1.409120
H	1.133241	-0.841625	1.521204
H	-0.010649	-1.477272	-2.175107
O	2.771929	-0.521471	-1.014542
H	2.640856	-0.537099	-0.045145
O	1.405099	1.868792	-1.361658
H	0.511648	1.512756	-1.406113
H	2.131841	-1.167905	-1.347633
H	1.972247	1.070302	-1.322768
O	1.989961	-0.427424	1.667984
H	1.761560	0.527888	1.693765
O	1.049014	2.145660	1.424226
H	1.269333	2.223031	0.476351
O	0.465292	-2.199379	-1.756718
H	0.102444	-2.170063	-0.863345

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	1.412971
B1	O5	1.437875
B1	F3	1.442293
B1	F2	1.394000
O5	H6	0.957605
H7	O18	0.972232
H8	O16	0.962848
H9	O20	0.960733
O10	H11	0.978343
O10	H14	0.968782
O12	H13	0.962805
O12	H15	0.980181
O16	H17	0.982575
O18	H19	0.976214
O20	H21	0.964693

Total SCF energy

	Value	Units
Total Energy	-781.18312950	Eh
Nuclear Repulsion	668.60083208	Eh
Electronic Energy	-1449.78396158	Eh
One Electron Energy	-2430.11642763	Eh
Two Electron Energy	980.33246606	Eh
Potential Energy	-1557.76055445	Eh
Kinetic Energy	776.57742495	Eh
Virial Ratio	2.00593077

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.92675	-15.99856	-1.07181
y	3.13892	-3.60541	-0.46649
z	0.01174	0.30228	0.31402
μ [Debye]			3.07651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.1831295	Eh
Dispersion correction	-0.00833661	Eh
Final Single Point Energy	-781.11419729	Eh
Nuclear Repulsion	668.60083208	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF3_orca
B	-1.631135	-0.115126	0.231584
F	-2.911411	-0.652102	0.111623
F	-0.765322	-1.185893	0.661591
F	-1.171207	0.319532	-1.031607
O	-1.565123	0.994103	1.144200
H	-2.001717	0.777337	1.968413
H	0.117406	1.866899	1.409854
H	1.132740	-0.841344	1.521734
H	-0.008940	-1.483605	-2.180567
O	2.772294	-0.521964	-1.015349
H	2.640529	-0.532790	-0.045999
O	1.406814	1.868592	-1.361305
H	0.512664	1.514546	-1.406419
H	2.130766	-1.167995	-1.346260
H	1.972497	1.069076	-1.322409
O	1.990075	-0.428554	1.668470
H	1.763917	0.527403	1.692255
O	1.049368	2.142855	1.424451
H	1.268170	2.224570	0.476712
O	0.467551	-2.200392	-1.754063
H	0.100293	-2.165372	-0.862767

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	1.412839
B1	O5	1.437920
B1	F3	1.442595
B1	F2	1.393499
O5	H6	0.957564
H7	O18	0.972069
H8	O16	0.962783
H9	O20	0.960590
O10	H11	0.978324
O10	H14	0.968719
O12	H13	0.962750
O12	H15	0.980171
O16	H17	0.982633
O18	H19	0.976095
O20	H21	0.964631

Total SCF energy

	Value	Units
Total Energy	-781.18312283	Eh
Nuclear Repulsion	668.57407948	Eh
Electronic Energy	-1449.75720231	Eh
One Electron Energy	-2430.06738950	Eh
Two Electron Energy	980.31018718	Eh
Potential Energy	-1557.76255359	Eh
Kinetic Energy	776.57943076	Eh
Virial Ratio	2.00592817

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.93097	-16.00981	-1.07884
y	3.14515	-3.60095	-0.45580
z	0.00777	0.30062	0.30840
μ [Debye]			3.07837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18312283	Eh
Dispersion correction	-0.00833466	Eh
Final Single Point Energy	-781.11420473	Eh
Nuclear Repulsion	668.57407948	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF3_orca
B	-1.631425	-0.114230	0.231085
F	-2.911613	-0.651398	0.111844
F	-0.764402	-1.185358	0.659244
F	-1.172836	0.322891	-1.031540
O	-1.564897	0.993723	1.145314
H	-2.000952	0.776023	1.969614
H	0.117752	1.865958	1.410550
H	1.133200	-0.842498	1.522605
H	-0.006530	-1.491093	-2.187556
O	2.772015	-0.521715	-1.016123
H	2.640916	-0.530882	-0.046710
O	1.406936	1.868492	-1.361576
H	0.512441	1.515212	-1.406331
H	2.130043	-1.168255	-1.345586
H	1.972025	1.068353	-1.321939
O	1.990298	-0.428748	1.667818
H	1.762745	0.526959	1.693937
O	1.049872	2.142000	1.424249
H	1.267454	2.225087	0.476282
O	0.469316	-2.202308	-1.750478
H	0.097870	-2.158437	-0.860560

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	1.412657
B1	O5	1.437985
B1	F3	1.443040
B1	F2	1.393431
O5	H6	0.957605
H7	O18	0.972232
H8	O16	0.962753
H9	O20	0.960882
O10	H11	0.978280
O10	H14	0.968859
O12	H13	0.962773
O12	H15	0.980367
O16	H17	0.982771
O18	H19	0.976159
O20	H21	0.965324

Total SCF energy

	Value	Units
Total Energy	-781.18314068	Eh
Nuclear Repulsion	668.57821181	Eh
Electronic Energy	-1449.76135249	Eh
One Electron Energy	-2430.08055415	Eh
Two Electron Energy	980.31920166	Eh
Potential Energy	-1557.75940524	Eh
Kinetic Energy	776.57626456	Eh
Virial Ratio	2.00593229

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.93004	-16.01354	-1.08349
y	3.13630	-3.59177	-0.45547
z	0.00987	0.29613	0.30600
μ [Debye]			3.08705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18314068	Eh
Dispersion correction	-0.00833424	Eh
Final Single Point Energy	-781.11420235	Eh
Nuclear Repulsion	668.57821181	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF3_orca
B	-1.632671	-0.109351	0.228792
F	-2.912164	-0.648293	0.112133
F	-0.760854	-1.182873	0.647674
F	-1.179698	0.338158	-1.031119
O	-1.563909	0.991760	1.151543
H	-1.997740	0.768881	1.975786
H	0.117110	1.862976	1.411714
H	1.135636	-0.845054	1.523395
H	0.005373	-1.526302	-2.220191
O	2.769281	-0.520056	-1.017120
H	2.641335	-0.526490	-0.047353
O	1.406121	1.868246	-1.360802
H	0.510401	1.517960	-1.406656
H	2.126913	-1.169171	-1.342210
H	1.968824	1.065520	-1.321757
O	1.991547	-0.429719	1.670072
H	1.762984	0.526352	1.691687
O	1.049816	2.138616	1.425449
H	1.267328	2.223414	0.477300
O	0.476852	-2.211392	-1.733616
H	0.087762	-2.123381	-0.850559

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	1.411674
B1	O5	1.438278
B1	F3	1.444983
B1	F2	1.393259
O5	H6	0.957737
H7	O18	0.972680
H8	O16	0.962601
H9	O20	0.963533
O10	H11	0.978192
O10	H14	0.969366
O12	H13	0.962869
O12	H15	0.981085
O16	H17	0.983250
O18	H19	0.976467
O20	H21	0.968982

Total SCF energy

	Value	Units
Total Energy	-781.18322418	Eh
Nuclear Repulsion	668.61456417	Eh
Electronic Energy	-1449.79778836	Eh
One Electron Energy	-2430.16627353	Eh
Two Electron Energy	980.36848517	Eh
Potential Energy	-1557.74521785	Eh
Kinetic Energy	776.56199367	Eh
Virial Ratio	2.00595088

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.93326	-16.03091	-1.09765
y	3.09369	-3.54515	-0.45146
z	0.00277	0.26887	0.27164
μ [Debye]			3.09477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18322418	Eh
Dispersion correction	-0.00833497	Eh
Final Single Point Energy	-781.11416211	Eh
Nuclear Repulsion	668.61456417	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF3_orca
B	-1.631756	-0.110868	0.229467
F	-2.911464	-0.649609	0.111582
F	-0.761825	-1.183660	0.651447
F	-1.176787	0.332777	-1.031409
O	-1.563930	0.992481	1.149346
H	-1.998715	0.771128	1.973425
H	0.117172	1.864387	1.411135
H	1.135009	-0.843979	1.523151
H	0.000317	-1.511466	-2.205938
O	2.770032	-0.520869	-1.016370
H	2.641326	-0.529201	-0.046683
O	1.405925	1.868162	-1.361232
H	0.510785	1.516389	-1.406464
H	2.128108	-1.169253	-1.343130
H	1.969728	1.066614	-1.321966
O	1.991252	-0.429047	1.669477
H	1.762740	0.526753	1.692934
O	1.049657	2.140165	1.424683
H	1.267026	2.223842	0.476516
O	0.473292	-2.207258	-1.740809
H	0.092340	-2.137703	-0.855011

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	1.411958
B1	O5	1.438109
B1	F3	1.444206
B1	F2	1.393482
O5	H6	0.957675
H7	O18	0.972505
H8	O16	0.962669
H9	O20	0.961341
O10	H11	0.978227
O10	H14	0.969144
O12	H13	0.962843
O12	H15	0.980762
O16	H17	0.983017
O18	H19	0.976356
O20	H21	0.966747

Total SCF energy

	Value	Units
Total Energy	-781.18320866	Eh
Nuclear Repulsion	668.64928565	Eh
Electronic Energy	-1449.83249431	Eh
One Electron Energy	-2430.22868905	Eh
Two Electron Energy	980.39619474	Eh
Potential Energy	-1557.75475192	Eh
Kinetic Energy	776.57154326	Eh
Virial Ratio	2.00593849

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.92982	-16.02087	-1.09105
y	3.10674	-3.56102	-0.45429
z	0.00960	0.27691	0.28650
μ [Debye]			3.09104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18320866	Eh
Dispersion correction	-0.00833575	Eh
Final Single Point Energy	-781.11419051	Eh
Nuclear Repulsion	668.64928565	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF3_orca
B	-1.631442	-0.110214	0.229255
F	-2.911015	-0.649401	0.111198
F	-0.761439	-1.183318	0.650209
F	-1.176655	0.333380	-1.031533
O	-1.563556	0.992341	1.149903
H	-1.998182	0.770169	1.973798
H	0.117174	1.864432	1.411478
H	1.135807	-0.843904	1.523685
H	0.000452	-1.512695	-2.207047
O	2.769641	-0.521182	-1.016080
H	2.641468	-0.530149	-0.046321
O	1.405381	1.867919	-1.361539
H	0.510355	1.515857	-1.406511
H	2.127789	-1.169598	-1.342651
H	1.969347	1.066687	-1.321808
O	1.991846	-0.428423	1.669771
H	1.762513	0.527072	1.694226
O	1.049527	2.140327	1.424243
H	1.266245	2.223297	0.475927
O	0.473217	-2.206935	-1.740446
H	0.091751	-2.135886	-0.855610

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	1.411805
B1	O5	1.437995
B1	F3	1.444181
B1	F2	1.393545
O5	H6	0.957634
H7	O18	0.972401
H8	O16	0.962688
H9	O20	0.960829
O10	H11	0.978234
O10	H14	0.969054
O12	H13	0.962830
O12	H15	0.980617
O16	H17	0.982936
O18	H19	0.976296
O20	H21	0.966178

Total SCF energy

	Value	Units
Total Energy	-781.18328582	Eh
Nuclear Repulsion	668.70469816	Eh
Electronic Energy	-1449.88798398	Eh
One Electron Energy	-2430.34032009	Eh
Two Electron Energy	980.45233611	Eh
Potential Energy	-1557.75959636	Eh
Kinetic Energy	776.57631054	Eh
Virial Ratio	2.00593242

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.92693	-16.01864	-1.09171
y	3.10178	-3.55751	-0.45573
z	0.01338	0.27415	0.28753
μ [Debye]			3.09452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18328582	Eh
Dispersion correction	-0.00833643	Eh
Final Single Point Energy	-781.11425355	Eh
Nuclear Repulsion	668.70469816	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF3_orca
B	-1.630010	-0.110568	0.229571
F	-2.909625	-0.650299	0.110815
F	-0.760523	-1.182960	0.651644
F	-1.174772	0.331011	-1.031665
O	-1.563245	0.992479	1.149154
H	-1.998195	0.770002	1.972723
H	0.117153	1.864266	1.410399
H	1.135745	-0.841970	1.523867
H	-0.000150	-1.505143	-2.202156
O	2.769916	-0.522659	-1.014399
H	2.640621	-0.532930	-0.044784
O	1.403855	1.867348	-1.361160
H	0.509246	1.514383	-1.406965
H	2.127882	-1.169858	-1.342426
H	1.968369	1.066929	-1.322492
O	1.992024	-0.427509	1.671761
H	1.763780	0.528078	1.694068
O	1.048675	2.142057	1.423960
H	1.266763	2.222393	0.475809
O	0.469410	-2.205811	-1.744751
H	0.093283	-2.139491	-0.858846

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	1.411719
B1	O5	1.437638
B1	F3	1.443668
B1	F2	1.393853
O5	H6	0.957572
H7	O18	0.972155
H8	O16	0.962738
H9	O20	0.959501
O10	H11	0.978251
O10	H14	0.968853
O12	H13	0.962812
O12	H15	0.980225
O16	H17	0.982720
O18	H19	0.976221
O20	H21	0.964727

Total SCF energy

	Value	Units
Total Energy	-781.18321757	Eh
Nuclear Repulsion	668.76977139	Eh
Electronic Energy	-1449.95298896	Eh
One Electron Energy	-2430.45700976	Eh
Two Electron Energy	980.50402080	Eh
Potential Energy	-1557.76702904	Eh
Kinetic Energy	776.58381147	Eh
Virial Ratio	2.00592261

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.92136	-16.00645	-1.08508
y	3.10716	-3.56101	-0.45385
z	0.01229	0.27623	0.28851
μ [Debye]			3.07823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18321757	Eh
Dispersion correction	-0.00833876	Eh
Final Single Point Energy	-781.11419154	Eh
Nuclear Repulsion	668.76977139	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF3_orca
B	-1.630461	-0.110363	0.229407
F	-2.910032	-0.649954	0.111070
F	-0.760381	-1.182957	0.650753
F	-1.175693	0.332808	-1.031480
O	-1.563328	0.992262	1.149730
H	-1.998031	0.769635	1.973444
H	0.116887	1.864747	1.410800
H	1.135735	-0.842618	1.524091
H	0.000325	-1.509769	-2.206472
O	2.769475	-0.521920	-1.014850
H	2.641239	-0.531848	-0.045099
O	1.404147	1.867607	-1.361370
H	0.509365	1.514958	-1.406658
H	2.128274	-1.170591	-1.341984
H	1.968570	1.066893	-1.322206
O	1.991978	-0.427968	1.671441
H	1.763774	0.527760	1.693392
O	1.048949	2.141306	1.424235
H	1.266676	2.222910	0.476031
O	0.471447	-2.206363	-1.742561
H	0.091293	-2.136775	-0.857577

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	1.411754
B1	O5	1.437805
B1	F3	1.443963
B1	F2	1.393723
O5	H6	0.957619
H7	O18	0.972319
H8	O16	0.962704
H9	O20	0.960423
O10	H11	0.978243
O10	H14	0.968984
O12	H13	0.962833
O12	H15	0.980434
O16	H17	0.982840
O18	H19	0.976297
O20	H21	0.965690

Total SCF energy

	Value	Units
Total Energy	-781.18322752	Eh
Nuclear Repulsion	668.74158450	Eh
Electronic Energy	-1449.92481202	Eh
One Electron Energy	-2430.40840404	Eh
Two Electron Energy	980.48359202	Eh
Potential Energy	-1557.76046992	Eh
Kinetic Energy	776.57724240	Eh
Virial Ratio	2.00593114

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.92228	-16.01060	-1.08832
y	3.10271	-3.55841	-0.45570
z	0.01068	0.27437	0.28505
μ [Debye]			3.08528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18322752	Eh
Dispersion correction	-0.00833745	Eh
Final Single Point Energy	-781.11419214	Eh
Nuclear Repulsion	668.7415845	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF3_orca
B	-1.630461	-0.110363	0.229407
F	-2.910032	-0.649954	0.111070
F	-0.760381	-1.182957	0.650753
F	-1.175693	0.332808	-1.031480
O	-1.563328	0.992262	1.149730
H	-1.998031	0.769635	1.973444
H	0.116887	1.864747	1.410800
H	1.135735	-0.842618	1.524091
H	0.000325	-1.509769	-2.206472
O	2.769475	-0.521920	-1.014850
H	2.641239	-0.531848	-0.045099
O	1.404147	1.867607	-1.361370
H	0.509365	1.514958	-1.406658
H	2.128274	-1.170591	-1.341984
H	1.968570	1.066893	-1.322206
O	1.991978	-0.427968	1.671441
H	1.763774	0.527760	1.693392
O	1.048949	2.141306	1.424235
H	1.266676	2.222910	0.476031
O	0.471447	-2.206363	-1.742561
H	0.091293	-2.136775	-0.857577

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	1.411754
B1	O5	1.437805
B1	F3	1.443963
B1	F2	1.393723
O5	H6	0.957619
H7	O18	0.972319
H8	O16	0.962704
H9	O20	0.960423
O10	H11	0.978243
O10	H14	0.968984
O12	H13	0.962833
O12	H15	0.980434
O16	H17	0.982840
O18	H19	0.976297
O20	H21	0.965690

Total SCF energy

	Value	Units
Total Energy	-781.18323912	Eh
Nuclear Repulsion	668.74158450	Eh
Electronic Energy	-1449.92482362	Eh
One Electron Energy	-2430.40900627	Eh
Two Electron Energy	980.48418265	Eh
Potential Energy	-1557.76119941	Eh
Kinetic Energy	776.57796028	Eh
Virial Ratio	2.00593022

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.92228	-16.01063	-1.08835
y	3.10271	-3.55838	-0.45567
z	0.01068	0.27444	0.28512
μ [Debye]			3.08536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18323912	Eh
Dispersion correction	-0.00833745	Eh
Final Single Point Energy	-781.11420374	Eh
Nuclear Repulsion	668.7415845	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