/6H2O/6Agua-BF3/acidity/water CONF57

Title:	/6H2O/6Agua-BF3/acidity/water CONF57_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498553
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 )

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF57_orca
B	-1.429467	0.238634	-0.319215
F	-1.267989	-1.091934	-0.784063
F	-0.679806	1.094566	-1.142645
F	-2.789580	0.562493	-0.439359
O	-0.945376	0.393217	1.037355
H	-1.444829	-0.146874	1.659478
H	2.142472	0.165101	0.549196
H	-1.026132	2.153086	1.711271
H	1.999738	-1.829048	1.216911
O	1.360956	-2.161439	-1.650165
H	0.443430	-1.884582	-1.538119
O	2.305002	0.433907	-1.292715
H	1.473465	0.916676	-1.357252
H	1.624038	-2.468727	-0.756411
H	2.047914	-0.490085	-1.492643
O	-1.110895	3.082269	1.970326
H	-1.264470	3.533562	1.139247
O	1.855222	-0.081375	1.449384
H	0.894418	0.067518	1.419519
O	2.085743	-2.771336	0.950717
H	3.033563	-2.916361	0.886753

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	1.403291
B1	O5	1.448628
B1	F2	1.418651
B1	F3	1.404510
O5	H6	0.963425
H7	O18	0.976525
H8	O16	0.968336
H9	O20	0.982936
O10	H14	0.981037
O10	H11	0.964914
O12	H15	0.979707
O12	H13	0.963683
O16	H17	0.958093
O18	H19	0.972731
O20	H21	0.960982

Solvation input


CPCM Dielectric	-0.11710540Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.27129858	Eh
Nuclear Repulsion	648.43801856	Eh
Electronic Energy	-1429.70931714	Eh
One Electron Energy	-2390.05878266	Eh
Two Electron Energy	960.34946552	Eh
Potential Energy	-1557.84058453	Eh
Kinetic Energy	776.56928596	Eh
Virial Ratio	2.00605485

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.12334	-14.69882	0.42452
y	-3.15462	2.31950	-0.83512
z	5.91157	-5.64354	0.26803
μ [Debye]			2.47676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27129858	Eh
Dispersion correction	-0.0077525	Eh
Final Single Point Energy	-781.20707872	Eh
CPCM Dielectric	-0.1171054	Eh
Nuclear Repulsion	648.43801856	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF57_orca
B	-1.432783	0.235216	-0.316684
F	-1.272308	-1.095877	-0.781215
F	-0.684544	1.091670	-1.142911
F	-2.793384	0.557635	-0.435088
O	-0.946408	0.389422	1.039600
H	-1.444274	-0.148600	1.663950
H	2.140175	0.165568	0.549529
H	-1.035628	2.151032	1.701574
H	2.001218	-1.825308	1.215092
O	1.365578	-2.159443	-1.652163
H	0.446596	-1.886702	-1.541836
O	2.310422	0.434451	-1.289316
H	1.481340	0.919602	-1.363957
H	1.625132	-2.466321	-0.757670
H	2.050996	-0.487606	-1.495771
O	-1.104470	3.080737	1.971034
H	-1.255660	3.544468	1.143934
O	1.853334	-0.081745	1.449589
H	0.892782	0.069834	1.419939
O	2.080663	-2.768175	0.948272
H	3.028816	-2.920652	0.891763

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	1.403285
B1	O5	1.449085
B1	F2	1.418926
B1	F3	1.405712
O5	H6	0.962887
H7	O18	0.976499
H8	O16	0.970412
H9	O20	0.983109
O10	H14	0.980643
O10	H11	0.964929
O12	H15	0.979854
O12	H13	0.963494
O16	H17	0.960208
O18	H19	0.972890
O20	H21	0.961996

Solvation input


CPCM Dielectric	-0.11724585Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.27130561	Eh
Nuclear Repulsion	648.25449546	Eh
Electronic Energy	-1429.52580107	Eh
One Electron Energy	-2389.72650423	Eh
Two Electron Energy	960.20070316	Eh
Potential Energy	-1557.83277867	Eh
Kinetic Energy	776.56147306	Eh
Virial Ratio	2.00606498

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.15066	-14.72672	0.42394
y	-3.11750	2.29378	-0.82371
z	5.88557	-5.63057	0.25500
μ [Debye]			2.44232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27130561	Eh
Dispersion correction	-0.00774509	Eh
Final Single Point Energy	-781.20718367	Eh
CPCM Dielectric	-0.11724585	Eh
Nuclear Repulsion	648.25449546	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF57_orca
B	-1.443718	0.224349	-0.308657
F	-1.280176	-1.107649	-0.770713
F	-0.701133	1.082999	-1.141128
F	-2.805865	0.541202	-0.422317
O	-0.951320	0.384385	1.045515
H	-1.443571	-0.149213	1.677374
H	2.133821	0.168378	0.546350
H	-1.042727	2.147904	1.677093
H	1.992173	-1.817343	1.209593
O	1.377420	-2.153755	-1.660556
H	0.455856	-1.889105	-1.552586
O	2.328192	0.437326	-1.285927
H	1.503435	0.926372	-1.380712
H	1.632381	-2.457977	-0.763655
H	2.064493	-0.483595	-1.493959
O	-1.101057	3.073483	1.972920
H	-1.226400	3.567402	1.155400
O	1.848845	-0.080999	1.446825
H	0.887957	0.071913	1.418272
O	2.065269	-2.761622	0.942359
H	3.013961	-2.925319	0.906296

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	1.403125
B1	O5	1.449776
B1	F2	1.419317
B1	F3	1.407736
O5	H6	0.962436
H7	O18	0.976860
H8	O16	0.973454
H9	O20	0.984083
O10	H14	0.980810
O10	H11	0.964872
O12	H15	0.980260
O12	H13	0.963522
O16	H17	0.963331
O18	H19	0.973398
O20	H21	0.963387

Solvation input


CPCM Dielectric	-0.11767896Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.27105827	Eh
Nuclear Repulsion	647.76849809	Eh
Electronic Energy	-1429.03955635	Eh
One Electron Energy	-2388.80210141	Eh
Two Electron Energy	959.76254505	Eh
Potential Energy	-1557.81491944	Eh
Kinetic Energy	776.54386117	Eh
Virial Ratio	2.00608748

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.25617	-14.79717	0.45900
y	-3.00553	2.21198	-0.79355
z	5.81344	-5.57560	0.23784
μ [Debye]			2.40729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27105827	Eh
Dispersion correction	-0.00772937	Eh
Final Single Point Energy	-781.20721184	Eh
CPCM Dielectric	-0.11767896	Eh
Nuclear Repulsion	647.76849809	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF57_orca
B	-1.445746	0.222146	-0.307034
F	-1.280433	-1.109997	-0.767494
F	-0.704455	1.080486	-1.140396
F	-2.808229	0.537493	-0.420049
O	-0.952791	0.385155	1.046537
H	-1.444246	-0.147857	1.679761
H	2.133819	0.169479	0.546020
H	-1.041255	2.147700	1.681051
H	1.987337	-1.816735	1.209245
O	1.380476	-2.151905	-1.661475
H	0.458822	-1.886929	-1.555494
O	2.331772	0.437830	-1.285256
H	1.508411	0.928702	-1.381673
H	1.633177	-2.457822	-0.764241
H	2.067388	-0.482297	-1.495908
O	-1.095597	3.074589	1.970510
H	-1.225273	3.562570	1.152323
O	1.847186	-0.080752	1.445815
H	0.886416	0.072419	1.416416
O	2.061521	-2.761174	0.942669
H	3.009716	-2.924029	0.906551

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	1.403060
B1	O5	1.449735
B1	F2	1.419139
B1	F3	1.407392
O5	H6	0.962602
H7	O18	0.976937
H8	O16	0.972555
H9	O20	0.984140
O10	H14	0.981057
O10	H11	0.964827
O12	H15	0.980259
O12	H13	0.963418
O16	H17	0.961442
O18	H19	0.973347
O20	H21	0.962756

Solvation input


CPCM Dielectric	-0.11761398Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.27100147	Eh
Nuclear Repulsion	647.77683467	Eh
Electronic Energy	-1429.04783615	Eh
One Electron Energy	-2388.81520329	Eh
Two Electron Energy	959.76736714	Eh
Potential Energy	-1557.81706926	Eh
Kinetic Energy	776.54606778	Eh
Virial Ratio	2.00608455

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.26794	-14.81357	0.45437
y	-2.98642	2.19216	-0.79426
z	5.79769	-5.56308	0.23461
μ [Debye]			2.40107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27100147	Eh
Dispersion correction	-0.00772836	Eh
Final Single Point Energy	-781.207216	Eh
CPCM Dielectric	-0.11761398	Eh
Nuclear Repulsion	647.77683467	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF57_orca
B	-1.453113	0.212600	-0.300685
F	-1.284618	-1.120108	-0.756378
F	-0.715262	1.069082	-1.136971
F	-2.816456	0.524776	-0.410655
O	-0.957639	0.383322	1.051054
H	-1.447728	-0.146030	1.688962
H	2.131770	0.173391	0.542247
H	-1.028628	2.146991	1.679431
H	1.973447	-1.811478	1.208011
O	1.391014	-2.144873	-1.666040
H	0.468550	-1.881568	-1.564347
O	2.343895	0.441224	-1.285472
H	1.523923	0.935776	-1.388175
H	1.639638	-2.453982	-0.768010
H	2.079308	-0.478060	-1.499432
O	-1.098875	3.070141	1.968126
H	-1.201754	3.559395	1.149808
O	1.841803	-0.077419	1.441051
H	0.881220	0.075947	1.410803
O	2.045724	-2.756500	0.942247
H	2.992033	-2.923625	0.912428

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	1.402944
B1	O5	1.449772
B1	F2	1.418505
B1	F3	1.406186
O5	H6	0.962978
H7	O18	0.977157
H8	O16	0.969786
H9	O20	0.984338
O10	H14	0.981743
O10	H11	0.964682
O12	H15	0.980239
O12	H13	0.963060
O16	H17	0.958957
O18	H19	0.973219
O20	H21	0.961416

Solvation input


CPCM Dielectric	-0.11768287Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.27086009	Eh
Nuclear Repulsion	647.80591112	Eh
Electronic Energy	-1429.07677121	Eh
One Electron Energy	-2388.88370530	Eh
Two Electron Energy	959.80693409	Eh
Potential Energy	-1557.83033265	Eh
Kinetic Energy	776.55947256	Eh
Virial Ratio	2.00606700

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.35323	-14.84767	0.50556
y	-2.89698	2.11576	-0.78122
z	5.73489	-5.51649	0.21841
μ [Debye]			2.42950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27086009	Eh
Dispersion correction	-0.00772494	Eh
Final Single Point Energy	-781.20724386	Eh
CPCM Dielectric	-0.11768287	Eh
Nuclear Repulsion	647.80591112	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF57_orca
B	-1.462712	0.199132	-0.292122
F	-1.288726	-1.134358	-0.741808
F	-0.732295	1.055029	-1.134038
F	-2.828127	0.504298	-0.397065
O	-0.962847	0.379361	1.057154
H	-1.449747	-0.145862	1.701220
H	2.128695	0.178198	0.538313
H	-1.032050	2.143301	1.677856
H	1.955835	-1.804375	1.203891
O	1.404829	-2.135682	-1.673004
H	0.480747	-1.875424	-1.579289
O	2.360835	0.445707	-1.283791
H	1.546826	0.947439	-1.400361
H	1.645409	-2.446443	-0.772714
H	2.093273	-0.472197	-1.500545
O	-1.087233	3.067798	1.964241
H	-1.168920	3.560420	1.146304
O	1.834517	-0.073260	1.435815
H	0.874075	0.081196	1.403905
O	2.025587	-2.750412	0.939546
H	2.970921	-2.925081	0.924817

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	1.403032
B1	O5	1.450136
B1	F2	1.417986
B1	F3	1.405308
O5	H6	0.963199
H7	O18	0.977385
H8	O16	0.969410
H9	O20	0.984749
O10	H14	0.982331
O10	H11	0.964595
O12	H15	0.980367
O12	H13	0.963293
O16	H17	0.958316
O18	H19	0.973306
O20	H21	0.961448

Solvation input


CPCM Dielectric	-0.11793876Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.27062726	Eh
Nuclear Repulsion	647.70028102	Eh
Electronic Energy	-1428.97090828	Eh
One Electron Energy	-2388.70704372	Eh
Two Electron Energy	959.73613544	Eh
Potential Energy	-1557.83493736	Eh
Kinetic Energy	776.56431010	Eh
Virial Ratio	2.00606043

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.44338	-14.91291	0.53047
y	-2.77036	2.00504	-0.76532
z	5.65406	-5.45327	0.20079
μ [Debye]			2.42130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27062726	Eh
Dispersion correction	-0.00771676	Eh
Final Single Point Energy	-781.20724193	Eh
CPCM Dielectric	-0.11793876	Eh
Nuclear Repulsion	647.70028102	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF57_orca
B	-1.475370	0.179213	-0.279524
F	-1.293342	-1.155578	-0.720616
F	-0.757500	1.035068	-1.130538
F	-2.844388	0.472676	-0.377163
O	-0.969713	0.371760	1.066785
H	-1.452222	-0.148654	1.717848
H	2.123882	0.185874	0.534201
H	-1.032286	2.138141	1.677624
H	1.932369	-1.794576	1.197965
O	1.424417	-2.121471	-1.683084
H	0.497832	-1.865549	-1.603707
O	2.383164	0.453375	-1.280707
H	1.578107	0.965612	-1.412805
H	1.650397	-2.434271	-0.779225
H	2.110006	-0.462080	-1.502214
O	-1.075531	3.066114	1.957966
H	-1.113491	3.559966	1.134401
O	1.822755	-0.066689	1.429265
H	0.862442	0.090223	1.393816
O	1.996998	-2.741896	0.935156
H	2.941142	-2.928719	0.943282

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	1.403519
B1	O5	1.450969
B1	F2	1.417520
B1	F3	1.404297
O5	H6	0.963083
H7	O18	0.977551
H8	O16	0.970359
H9	O20	0.985221
O10	H14	0.982788
O10	H11	0.964550
O12	H15	0.980683
O12	H13	0.963303
O16	H17	0.961036
O18	H19	0.973694
O20	H21	0.962485

Solvation input


CPCM Dielectric	-0.11833341Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.27029288	Eh
Nuclear Repulsion	647.51810032	Eh
Electronic Energy	-1428.78839320	Eh
One Electron Energy	-2388.38952268	Eh
Two Electron Energy	959.60112947	Eh
Potential Energy	-1557.82784758	Eh
Kinetic Energy	776.55755470	Eh
Virial Ratio	2.00606876

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.57922	-14.99627	0.58295
y	-2.58380	1.83927	-0.74453
z	5.53559	-5.36066	0.17494
μ [Debye]			2.44430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27029288	Eh
Dispersion correction	-0.00770645	Eh
Final Single Point Energy	-781.20721303	Eh
CPCM Dielectric	-0.11833341	Eh
Nuclear Repulsion	647.51810032	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF57_orca
B	-1.472431	0.181609	-0.281004
F	-1.292444	-1.152833	-0.724499
F	-0.753164	1.038323	-1.130116
F	-2.841042	0.477024	-0.379538
O	-0.967979	0.369757	1.066266
H	-1.451904	-0.152299	1.714392
H	2.123196	0.184898	0.535831
H	-1.029019	2.139046	1.675450
H	1.937056	-1.796131	1.199719
O	1.421250	-2.122403	-1.682400
H	0.495030	-1.866380	-1.601562
O	2.377202	0.454405	-1.281109
H	1.569416	0.962463	-1.407282
H	1.649426	-2.433346	-0.779096
H	2.106520	-0.462525	-1.499058
O	-1.071180	3.068020	1.956095
H	-1.122264	3.558211	1.132616
O	1.823553	-0.066455	1.431473
H	0.862915	0.089387	1.396311
O	2.000714	-2.742971	0.935678
H	2.944802	-2.929259	0.940551

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	1.403594
B1	O5	1.450865
B1	F2	1.417681
B1	F3	1.404384
O5	H6	0.962701
H7	O18	0.977312
H8	O16	0.971356
H9	O20	0.985026
O10	H14	0.982195
O10	H11	0.964347
O12	H15	0.980577
O12	H13	0.962580
O16	H17	0.959695
O18	H19	0.973832
O20	H21	0.962304

Solvation input


CPCM Dielectric	-0.11826120Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.27037332	Eh
Nuclear Repulsion	647.64682284	Eh
Electronic Energy	-1428.91719616	Eh
One Electron Energy	-2388.62664017	Eh
Two Electron Energy	959.70944401	Eh
Potential Energy	-1557.82884531	Eh
Kinetic Energy	776.55847199	Eh
Virial Ratio	2.00606767

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.54881	-14.98344	0.56536
y	-2.61412	1.85804	-0.75608
z	5.55274	-5.37066	0.18207
μ [Debye]			2.44388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27037332	Eh
Dispersion correction	-0.00771185	Eh
Final Single Point Energy	-781.20723281	Eh
CPCM Dielectric	-0.1182612	Eh
Nuclear Repulsion	647.64682284	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF57_orca
B	-1.472431	0.181609	-0.281004
F	-1.292444	-1.152833	-0.724499
F	-0.753164	1.038323	-1.130116
F	-2.841042	0.477024	-0.379538
O	-0.967979	0.369757	1.066266
H	-1.451904	-0.152299	1.714392
H	2.123196	0.184898	0.535831
H	-1.029019	2.139046	1.675450
H	1.937056	-1.796131	1.199719
O	1.421250	-2.122403	-1.682400
H	0.495030	-1.866380	-1.601562
O	2.377202	0.454405	-1.281109
H	1.569416	0.962463	-1.407282
H	1.649426	-2.433346	-0.779096
H	2.106520	-0.462525	-1.499058
O	-1.071180	3.068020	1.956095
H	-1.122264	3.558211	1.132616
O	1.823553	-0.066455	1.431473
H	0.862915	0.089387	1.396311
O	2.000714	-2.742971	0.935678
H	2.944802	-2.929259	0.940551

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	1.403594
B1	O5	1.450865
B1	F2	1.417681
B1	F3	1.404384
O5	H6	0.962701
H7	O18	0.977312
H8	O16	0.971356
H9	O20	0.985026
O10	H14	0.982195
O10	H11	0.964347
O12	H15	0.980577
O12	H13	0.962580
O16	H17	0.959695
O18	H19	0.973832
O20	H21	0.962304

Solvation input


CPCM Dielectric	-0.11826266Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.27036584	Eh
Nuclear Repulsion	647.64682284	Eh
Electronic Energy	-1428.91718868	Eh
One Electron Energy	-2388.62606961	Eh
Two Electron Energy	959.70888093	Eh
Potential Energy	-1557.82829400	Eh
Kinetic Energy	776.55792816	Eh
Virial Ratio	2.00606837

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.54881	-14.98353	0.56528
y	-2.61412	1.85822	-0.75590
z	5.55274	-5.37075	0.18198
μ [Debye]			2.44335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27036584	Eh
Dispersion correction	-0.00771185	Eh
Final Single Point Energy	-781.20722533	Eh
CPCM Dielectric	-0.11826266	Eh
Nuclear Repulsion	647.64682284	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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