/6H2O/6Agua-BF3/acidity/water CONF16

Title:	/6H2O/6Agua-BF3/acidity/water CONF16_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498475
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 CONF16_orca
B	-1.665141	0.088689	-0.201779
F	-1.004935	0.323029	-1.446041
F	-0.985704	0.800742	0.800657
F	-2.963392	0.613344	-0.320258
O	-1.660152	-1.309396	0.149114
H	-2.096060	-1.848419	-0.518397
H	2.041666	-0.094647	2.015851
H	1.123875	1.320312	0.673132
H	1.198993	-1.987750	1.361437
O	1.916000	-0.894685	-1.322040
H	1.129632	-0.576796	-1.779893
O	0.878899	2.569633	-2.049871
H	1.466193	2.355666	-1.315246
H	1.565365	-1.550368	-0.674201
H	0.181324	1.908459	-1.973998
O	2.061467	1.158174	0.522862
H	2.062287	0.446721	-0.158884
O	1.783393	-0.771365	2.667071
H	0.893431	-0.498554	2.927243
O	0.845719	-2.499471	0.611777
H	-0.054046	-2.144953	0.479129

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	1.427927
B1	O5	1.441455
B1	F4	1.405260
B1	F3	1.404825
O5	H6	0.962358
H7	O18	0.974033
H8	O16	0.963301
H9	O20	0.973987
O10	H14	0.986185
O10	H11	0.963876
O12	H15	0.964115
O12	H13	0.964557
O16	H17	0.985365
O18	H19	0.966513
O20	H21	0.976143

Solvation input


CPCM Dielectric	-0.11599411Eh
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	-781.27195651	Eh
Nuclear Repulsion	658.60358266	Eh
Electronic Energy	-1439.87553917	Eh
One Electron Energy	-2409.79278094	Eh
Two Electron Energy	969.91724177	Eh
Potential Energy	-1557.78487916	Eh
Kinetic Energy	776.51292265	Eh
Virial Ratio	2.00612872

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.22622	-15.89184	-0.66561
y	-4.33797	3.49956	-0.83842
z	2.42957	-1.95324	0.47633
μ [Debye]			2.97821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27195651	Eh
Dispersion correction	-0.00816127	Eh
Final Single Point Energy	-781.20853259	Eh
CPCM Dielectric	-0.11599411	Eh
Nuclear Repulsion	658.60358266	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF16_orca
B	-1.666736	0.088870	-0.200850
F	-1.003084	0.320326	-1.442139
F	-0.982678	0.796955	0.802918
F	-2.963456	0.615119	-0.326110
O	-1.663644	-1.306890	0.153961
H	-2.097185	-1.848204	-0.513113
H	2.026994	-0.084950	2.009211
H	1.124442	1.309725	0.670620
H	1.192096	-1.992628	1.363555
O	1.922130	-0.894547	-1.324103
H	1.135563	-0.575384	-1.778889
O	0.874294	2.571081	-2.053590
H	1.461055	2.364061	-1.318586
H	1.570604	-1.544458	-0.673072
H	0.180807	1.907790	-1.972869
O	2.064693	1.153856	0.524350
H	2.073860	0.438745	-0.150846
O	1.780650	-0.770606	2.654401
H	0.901561	-0.498431	2.940230
O	0.844404	-2.496713	0.604470
H	-0.057579	-2.145306	0.478001

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	1.426466
B1	O5	1.440155
B1	F4	1.405031
B1	F3	1.406012
O5	H6	0.962271
H7	O18	0.973180
H8	O16	0.964242
H9	O20	0.975296
O10	H14	0.984782
O10	H11	0.963007
O12	H15	0.963014
O12	H13	0.963004
O16	H17	0.983543
O18	H19	0.963626
O20	H21	0.976245

Solvation input


CPCM Dielectric	-0.11595455Eh
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	-781.27213352	Eh
Nuclear Repulsion	658.88095723	Eh
Electronic Energy	-1440.15309075	Eh
One Electron Energy	-2410.36121792	Eh
Two Electron Energy	970.20812717	Eh
Potential Energy	-1557.80303654	Eh
Kinetic Energy	776.53090302	Eh
Virial Ratio	2.00610566

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.22138	-15.89097	-0.66959
y	-4.33116	3.49788	-0.83328
z	2.45611	-1.93897	0.51714
μ [Debye]			3.01836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27213352	Eh
Dispersion correction	-0.00816263	Eh
Final Single Point Energy	-781.20865311	Eh
CPCM Dielectric	-0.11595455	Eh
Nuclear Repulsion	658.88095723	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF16_orca
B	-1.667896	0.088916	-0.198711
F	-0.997778	0.317336	-1.435227
F	-0.983125	0.795662	0.807902
F	-2.962348	0.617410	-0.333588
O	-1.669672	-1.303950	0.162295
H	-2.099621	-1.848633	-0.504302
H	2.010697	-0.084569	1.997903
H	1.126912	1.304625	0.665204
H	1.186449	-1.989503	1.360619
O	1.934429	-0.898375	-1.323196
H	1.151846	-0.572553	-1.779220
O	0.863970	2.574773	-2.059106
H	1.454692	2.375406	-1.326609
H	1.573975	-1.543582	-0.673580
H	0.178065	1.905168	-1.972931
O	2.069070	1.138603	0.538135
H	2.083829	0.441067	-0.153184
O	1.776208	-0.772037	2.645609
H	0.907550	-0.498717	2.955865
O	0.841746	-2.495177	0.599732
H	-0.060241	-2.143356	0.473710

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	1.424853
B1	O5	1.438890
B1	F4	1.404672
B1	F3	1.407718
O5	H6	0.962230
H7	O18	0.973201
H8	O16	0.965076
H9	O20	0.976461
O10	H14	0.983982
O10	H11	0.962577
O12	H15	0.962425
O12	H13	0.961900
O16	H17	0.982190
O18	H19	0.962044
O20	H21	0.976340

Solvation input


CPCM Dielectric	-0.11609998Eh
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	-781.27218178	Eh
Nuclear Repulsion	658.96399887	Eh
Electronic Energy	-1440.23618065	Eh
One Electron Energy	-2410.53676656	Eh
Two Electron Energy	970.30058591	Eh
Potential Energy	-1557.81855863	Eh
Kinetic Energy	776.54637685	Eh
Virial Ratio	2.00608567

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.21866	-15.88280	-0.66414
y	-4.30737	3.51963	-0.78773
z	2.43408	-1.94615	0.48793
μ [Debye]			2.89774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27218178	Eh
Dispersion correction	-0.00815912	Eh
Final Single Point Energy	-781.20872786	Eh
CPCM Dielectric	-0.11609998	Eh
Nuclear Repulsion	658.96399887	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF16_orca
B	-1.668024	0.089606	-0.194583
F	-0.987670	0.313678	-1.424744
F	-0.986751	0.797554	0.816182
F	-2.959479	0.621680	-0.341199
O	-1.678273	-1.300548	0.173196
H	-2.104456	-1.848608	-0.493058
H	1.988271	-0.084340	1.980381
H	1.127360	1.297404	0.656951
H	1.178580	-1.982996	1.355500
O	1.952358	-0.900996	-1.324413
H	1.173816	-0.569920	-1.783470
O	0.847868	2.577738	-2.069924
H	1.447380	2.392416	-1.341339
H	1.583560	-1.542886	-0.675831
H	0.171875	1.899256	-1.972315
O	2.072253	1.125083	0.555340
H	2.100838	0.433387	-0.141212
O	1.771496	-0.775376	2.633299
H	0.914792	-0.502463	2.977593
O	0.837555	-2.491134	0.593493
H	-0.064629	-2.139902	0.467209

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	1.423512
B1	O5	1.438018
B1	F4	1.404441
B1	F3	1.409599
O5	H6	0.962235
H7	O18	0.975102
H8	O16	0.965838
H9	O20	0.977321
O10	H14	0.984222
O10	H11	0.962534
O12	H15	0.962721
O12	H13	0.961559
O16	H17	0.982062
O18	H19	0.962788
O20	H21	0.976344

Solvation input


CPCM Dielectric	-0.11640025Eh
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	-781.27223023	Eh
Nuclear Repulsion	658.95711432	Eh
Electronic Energy	-1440.22934454	Eh
One Electron Energy	-2410.54485003	Eh
Two Electron Energy	970.31550549	Eh
Potential Energy	-1557.81891472	Eh
Kinetic Energy	776.54668450	Eh
Virial Ratio	2.00608533

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.21374	-15.86303	-0.64928
y	-4.30141	3.54828	-0.75313
z	2.40032	-1.93566	0.46467
μ [Debye]			2.78984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27223023	Eh
Dispersion correction	-0.00815304	Eh
Final Single Point Energy	-781.2087852	Eh
CPCM Dielectric	-0.11640025	Eh
Nuclear Repulsion	658.95711432	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF16_orca
B	-1.667164	0.090839	-0.190439
F	-0.980578	0.312381	-1.417665
F	-0.989710	0.799756	0.822617
F	-2.957169	0.625421	-0.341363
O	-1.682323	-1.299277	0.177653
H	-2.108516	-1.847028	-0.488808
H	1.981695	-0.084373	1.978624
H	1.128894	1.298177	0.655474
H	1.175261	-1.979294	1.352885
O	1.964814	-0.902273	-1.324851
H	1.189888	-0.569375	-1.789222
O	0.836709	2.576904	-2.080005
H	1.443869	2.401440	-1.355006
H	1.590662	-1.544220	-0.678590
H	0.165302	1.894787	-1.972057
O	2.072972	1.115054	0.568150
H	2.104140	0.431069	-0.136594
O	1.767680	-0.779220	2.630303
H	0.914159	-0.507917	2.981771
O	0.835195	-2.487412	0.590380
H	-0.067072	-2.136759	0.463694

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	1.423575
B1	O5	1.438104
B1	F4	1.404517
B1	F3	1.409890
O5	H6	0.962207
H7	O18	0.976371
H8	O16	0.965631
H9	O20	0.977365
O10	H14	0.984753
O10	H11	0.962794
O12	H15	0.963184
O12	H13	0.961797
O16	H17	0.982584
O18	H19	0.962098
O20	H21	0.976265

Solvation input


CPCM Dielectric	-0.11651276Eh
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	-781.27220581	Eh
Nuclear Repulsion	658.88857446	Eh
Electronic Energy	-1440.16078027	Eh
One Electron Energy	-2410.42602162	Eh
Two Electron Energy	970.26524134	Eh
Potential Energy	-1557.81568353	Eh
Kinetic Energy	776.54347772	Eh
Virial Ratio	2.00608946

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.20779	-15.84684	-0.63905
y	-4.29926	3.57593	-0.72333
z	2.35631	-1.91861	0.43771
μ [Debye]			2.69379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27220581	Eh
Dispersion correction	-0.00814645	Eh
Final Single Point Energy	-781.20882162	Eh
CPCM Dielectric	-0.11651276	Eh
Nuclear Repulsion	658.88857446	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF16_orca
B	-1.657939	0.105135	-0.139969
F	-0.894340	0.297253	-1.329928
F	-1.023037	0.819058	0.902767
F	-2.929104	0.671404	-0.348865
O	-1.732777	-1.283604	0.232358
H	-2.156925	-1.827001	-0.438582
H	1.887395	-0.086241	1.946839
H	1.145868	1.307195	0.629758
H	1.133536	-1.937336	1.320761
O	2.113465	-0.916090	-1.326574
H	1.386120	-0.559831	-1.858775
O	0.699922	2.565400	-2.200947
H	1.402487	2.513343	-1.522528
H	1.668208	-1.553688	-0.709324
H	0.090317	1.835185	-1.964024
O	2.082488	0.998734	0.718180
H	2.153071	0.401629	-0.076250
O	1.723257	-0.826264	2.588447
H	0.915978	-0.569856	3.054564
O	0.806911	-2.444653	0.549888
H	-0.096349	-2.100474	0.417786

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	1.426883
B1	O5	1.439731
B1	F4	1.407181
B1	F3	1.414244
O5	H6	0.961947
H7	O18	0.993094
H8	O16	0.990062
H9	O20	0.978928
O10	H14	0.992866
O10	H11	0.969118
O12	H15	0.980288
O12	H13	0.978039
O16	H17	0.996311
O18	H19	0.966804
O20	H21	0.975597

Solvation input


CPCM Dielectric	-0.11981431Eh
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	-781.26913232	Eh
Nuclear Repulsion	657.72761098	Eh
Electronic Energy	-1438.99674330	Eh
One Electron Energy	-2408.41357436	Eh
Two Electron Energy	969.41683107	Eh
Potential Energy	-1557.64451598	Eh
Kinetic Energy	776.37538366	Eh
Virial Ratio	2.00630333

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.13417	-15.61918	-0.48500
y	-4.26041	3.88991	-0.37050
z	1.83809	-1.67856	0.15953
μ [Debye]			1.60344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26913232	Eh
Dispersion correction	-0.00806297	Eh
Final Single Point Energy	-781.20593243	Eh
CPCM Dielectric	-0.11981431	Eh
Nuclear Repulsion	657.72761098	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF16_orca
B	-1.664984	0.093380	-0.182138
F	-0.968669	0.311694	-1.405386
F	-0.993734	0.801345	0.834858
F	-2.952373	0.633063	-0.338862
O	-1.688056	-1.297983	0.182692
H	-2.116263	-1.842310	-0.485229
H	1.972470	-0.086986	1.977027
H	1.131298	1.298670	0.659620
H	1.171486	-1.973453	1.348445
O	1.984843	-0.902928	-1.323024
H	1.218430	-0.568527	-1.800863
O	0.819921	2.572179	-2.095850
H	1.437507	2.408594	-1.377549
H	1.599758	-1.545515	-0.682914
H	0.154022	1.887194	-1.973969
O	2.071693	1.109164	0.579279
H	2.106120	0.426684	-0.126523
O	1.762105	-0.785721	2.628604
H	0.911171	-0.517317	2.986333
O	0.831998	-2.481294	0.585618
H	-0.070051	-2.131185	0.456618

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	1.424377
B1	O5	1.438584
B1	F4	1.404703
B1	F3	1.409281
O5	H6	0.962170
H7	O18	0.978282
H8	O16	0.962658
H9	O20	0.977272
O10	H14	0.985368
O10	H11	0.963090
O12	H15	0.963058
O12	H13	0.961316
O16	H17	0.982406
O18	H19	0.961301
O20	H21	0.976171

Solvation input


CPCM Dielectric	-0.11666825Eh
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	-781.27212342	Eh
Nuclear Repulsion	658.84960586	Eh
Electronic Energy	-1440.12172928	Eh
One Electron Energy	-2410.35986692	Eh
Two Electron Energy	970.23813765	Eh
Potential Energy	-1557.81319678	Eh
Kinetic Energy	776.54107336	Eh
Virial Ratio	2.00609247

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.18961	-15.81718	-0.62758
y	-4.31079	3.60865	-0.70213
z	2.27594	-1.86450	0.41143
μ [Debye]			2.61215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27212342	Eh
Dispersion correction	-0.00813818	Eh
Final Single Point Energy	-781.20883976	Eh
CPCM Dielectric	-0.11666825	Eh
Nuclear Repulsion	658.84960586	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF16_orca
B	-1.664150	0.094396	-0.177030
F	-0.964038	0.312603	-1.398470
F	-0.994627	0.799534	0.842504
F	-2.950077	0.636820	-0.336206
O	-1.690929	-1.297798	0.184771
H	-2.120803	-1.839310	-0.484355
H	1.970126	-0.088008	1.980663
H	1.131503	1.306344	0.654528
H	1.168797	-1.973380	1.346417
O	1.995369	-0.901818	-1.321611
H	1.233377	-0.569383	-1.807637
O	0.812662	2.566938	-2.104917
H	1.434664	2.411017	-1.388860
H	1.605586	-1.543664	-0.683693
H	0.148023	1.882659	-1.972878
O	2.071325	1.104186	0.587266
H	2.107410	0.427113	-0.123971
O	1.757869	-0.790929	2.627218
H	0.908787	-0.521135	2.988689
O	0.830175	-2.478302	0.581075
H	-0.072373	-2.129118	0.453200

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	1.424671
B1	O5	1.438687
B1	F4	1.404695
B1	F3	1.408876
O5	H6	0.962162
H7	O18	0.978358
H8	O16	0.963669
H9	O20	0.977425
O10	H14	0.985310
O10	H11	0.962998
O12	H15	0.963025
O12	H13	0.961216
O16	H17	0.982643
O18	H19	0.961452
O20	H21	0.976153

Solvation input


CPCM Dielectric	-0.11669590Eh
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	-781.27210737	Eh
Nuclear Repulsion	658.87852799	Eh
Electronic Energy	-1440.15063537	Eh
One Electron Energy	-2410.45028002	Eh
Two Electron Energy	970.29964466	Eh
Potential Energy	-1557.81711849	Eh
Kinetic Energy	776.54501112	Eh
Virial Ratio	2.00608734

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.18147	-15.80294	-0.62147
y	-4.30338	3.62750	-0.67588
z	2.22628	-1.82991	0.39637
μ [Debye]			2.54198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27210737	Eh
Dispersion correction	-0.008133	Eh
Final Single Point Energy	-781.20885884	Eh
CPCM Dielectric	-0.1166959	Eh
Nuclear Repulsion	658.87852799	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF16_orca
B	-1.664150	0.094396	-0.177030
F	-0.964038	0.312603	-1.398470
F	-0.994627	0.799534	0.842504
F	-2.950077	0.636820	-0.336206
O	-1.690929	-1.297798	0.184771
H	-2.120803	-1.839310	-0.484355
H	1.970126	-0.088008	1.980663
H	1.131503	1.306344	0.654528
H	1.168797	-1.973380	1.346417
O	1.995369	-0.901818	-1.321611
H	1.233377	-0.569383	-1.807637
O	0.812662	2.566938	-2.104917
H	1.434664	2.411017	-1.388860
H	1.605586	-1.543664	-0.683693
H	0.148023	1.882659	-1.972878
O	2.071325	1.104186	0.587266
H	2.107410	0.427113	-0.123971
O	1.757869	-0.790929	2.627218
H	0.908787	-0.521135	2.988689
O	0.830175	-2.478302	0.581075
H	-0.072373	-2.129118	0.453200

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	1.424671
B1	O5	1.438687
B1	F4	1.404695
B1	F3	1.408876
O5	H6	0.962162
H7	O18	0.978358
H8	O16	0.963669
H9	O20	0.977425
O10	H14	0.985310
O10	H11	0.962998
O12	H15	0.963025
O12	H13	0.961216
O16	H17	0.982643
O18	H19	0.961452
O20	H21	0.976153

Solvation input


CPCM Dielectric	-0.11669493Eh
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	-781.27209790	Eh
Nuclear Repulsion	658.87852799	Eh
Electronic Energy	-1440.15062590	Eh
One Electron Energy	-2410.44971163	Eh
Two Electron Energy	970.29908573	Eh
Potential Energy	-1557.81644500	Eh
Kinetic Energy	776.54434710	Eh
Virial Ratio	2.00608819

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.18147	-15.80278	-0.62132
y	-4.30338	3.62766	-0.67572
z	2.22628	-1.83000	0.39627
μ [Debye]			2.54137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.2720979	Eh
Dispersion correction	-0.008133	Eh
Final Single Point Energy	-781.20884938	Eh
CPCM Dielectric	-0.11669493	Eh
Nuclear Repulsion	658.87852799	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