/9H2O/9Agua-BF3/acidity/water CONF21

Title:	/9H2O/9Agua-BF3/acidity/water CONF21_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497800
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 )

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF21_orca
B	-1.099939	-1.828900	-0.275768
F	-1.356325	-1.864842	1.116966
F	-0.855282	-3.140212	-0.718943
F	-2.269765	-1.368679	-0.920470
O	0.026512	-0.953921	-0.496287
H	0.432077	-0.973286	-1.392218
H	1.739407	0.245596	-2.561982
H	-1.785946	-0.163125	2.201955
H	1.057233	1.100798	2.014931
O	-0.201352	1.902181	-0.500356
H	0.085444	2.052140	0.428318
O	1.918024	-0.405169	1.329602
H	2.063395	-1.162287	1.902287
H	-0.189886	0.928097	-0.567349
H	1.247633	-0.685011	0.662335
O	-2.022388	0.728178	2.485012
H	-2.419383	1.118509	1.680636
O	1.351272	-0.612830	-2.849958
H	0.681546	-0.367426	-3.496164
O	0.499528	1.884577	2.171950
H	-0.378666	1.505866	2.381325
O	2.265662	1.795580	-1.924334
H	1.425076	1.994653	-1.474468
H	2.880543	1.597046	-1.189197
O	-2.934971	1.722894	0.030729
H	-3.110703	0.862703	-0.365742
H	-2.011419	1.909756	-0.231823
O	3.843395	1.238613	0.306051
H	3.230395	0.576194	0.684116
H	3.651571	2.035704	0.802625

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	1.416592
B1	F3	1.405632
B1	F4	1.412776
B1	O5	1.443298
O5	H6	0.983641
H7	O18	0.985126
H8	O16	0.964597
H9	O20	0.974679
O10	H14	0.976452
O10	H11	0.983451
O12	H15	0.986398
O12	H13	0.960379
O16	H17	0.978256
O18	H19	0.962465
O20	H21	0.979022
O22	H24	0.978734
O22	H23	0.973958
O25	H26	0.963327
O25	H27	0.978161
O28	H30	0.958507
O28	H29	0.978520

Solvation input


CPCM Dielectric	-0.12622365Eh
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	-1010.15307017	Eh
Nuclear Repulsion	1060.50881064	Eh
Electronic Energy	-2070.66188082	Eh
One Electron Energy	-3530.15163011	Eh
Two Electron Energy	1459.48974929	Eh
Potential Energy	-2014.09321475	Eh
Kinetic Energy	1003.94014458	Eh
Virial Ratio	2.00618854

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.80206	-12.48001	1.32205
y	19.81860	-19.46336	0.35525
z	2.23006	-1.98509	0.24497
μ [Debye]			3.53486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.15307017	Eh
Dispersion correction	-0.01328414	Eh
Final Single Point Energy	-1010.05806666	Eh
CPCM Dielectric	-0.12622365	Eh
Nuclear Repulsion	1060.50881064	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF21_orca
B	-1.098630	-1.827828	-0.275263
F	-1.353170	-1.863584	1.117601
F	-0.854152	-3.139150	-0.718459
F	-2.269075	-1.368023	-0.918890
O	0.027379	-0.952679	-0.496842
H	0.431417	-0.972511	-1.393308
H	1.739667	0.244416	-2.562090
H	-1.787751	-0.163522	2.201665
H	1.055097	1.100022	2.019640
O	-0.201604	1.903393	-0.499303
H	0.085638	2.053181	0.429074
O	1.917791	-0.407426	1.333190
H	2.068008	-1.168247	1.902031
H	-0.189002	0.929296	-0.566401
H	1.245494	-0.686650	0.667532
O	-2.025830	0.727661	2.483973
H	-2.422089	1.118066	1.679267
O	1.351201	-0.613735	-2.850472
H	0.681680	-0.367142	-3.496009
O	0.497141	1.883808	2.174389
H	-0.381403	1.505445	2.383059
O	2.264571	1.795756	-1.926730
H	1.424598	1.996057	-1.476513
H	2.879302	1.598229	-1.191045
O	-2.935557	1.722543	0.029586
H	-3.111332	0.863277	-0.368437
H	-2.012282	1.909443	-0.232831
O	3.842182	1.235842	0.299153
H	3.225903	0.579970	0.684381
H	3.667507	2.037435	0.801944

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	1.416382
B1	F3	1.405616
B1	F4	1.412663
B1	O5	1.443218
O5	H6	0.983510
H7	O18	0.985136
H8	O16	0.964669
H9	O20	0.974465
O10	H14	0.976487
O10	H11	0.983274
O12	H15	0.986433
O12	H13	0.961766
O16	H17	0.978258
O18	H19	0.962177
O20	H21	0.979051
O22	H24	0.978848
O22	H23	0.973843
O25	H26	0.963150
O25	H27	0.977871
O28	H30	0.962217
O28	H29	0.978963

Solvation input


CPCM Dielectric	-0.12628709Eh
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	-1010.15316975	Eh
Nuclear Repulsion	1060.44169541	Eh
Electronic Energy	-2070.59486516	Eh
One Electron Energy	-3530.04955732	Eh
Two Electron Energy	1459.45469216	Eh
Potential Energy	-2014.08457275	Eh
Kinetic Energy	1003.93140300	Eh
Virial Ratio	2.00619740

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.79963	-12.46097	1.33866
y	19.81630	-19.45185	0.36445
z	2.23088	-1.97569	0.25519
μ [Debye]			3.58560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.15316975	Eh
Dispersion correction	-0.01327612	Eh
Final Single Point Energy	-1010.05817107	Eh
CPCM Dielectric	-0.12628709	Eh
Nuclear Repulsion	1060.44169541	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF21_orca
B	-1.096566	-1.825748	-0.273563
F	-1.350094	-1.861794	1.119291
F	-0.852253	-3.137020	-0.717147
F	-2.267345	-1.366197	-0.916551
O	0.029193	-0.950530	-0.495668
H	0.432209	-0.971087	-1.392574
H	1.738226	0.245880	-2.564572
H	-1.792436	-0.164241	2.200659
H	1.051872	1.099613	2.025523
O	-0.200742	1.904931	-0.497171
H	0.084159	2.054248	0.431805
O	1.919613	-0.409507	1.338015
H	2.072105	-1.173424	1.903099
H	-0.188164	0.930814	-0.564239
H	1.249648	-0.688757	0.670109
O	-2.031140	0.727089	2.481948
H	-2.426415	1.117749	1.676835
O	1.350841	-0.613563	-2.850701
H	0.681194	-0.368628	-3.496608
O	0.493399	1.882687	2.180021
H	-0.385626	1.503928	2.385806
O	2.265558	1.796543	-1.929137
H	1.425516	1.996757	-1.479242
H	2.878879	1.595972	-1.192517
O	-2.936659	1.723209	0.026908
H	-3.111491	0.863898	-0.371282
H	-2.012837	1.909786	-0.233335
O	3.844168	1.234453	0.293597
H	3.224997	0.579400	0.676396
H	3.672907	2.036786	0.798368

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	1.416198
B1	F3	1.405663
B1	F4	1.412567
B1	O5	1.443146
O5	H6	0.983506
H7	O18	0.985180
H8	O16	0.964662
H9	O20	0.974149
O10	H14	0.976504
O10	H11	0.983087
O12	H15	0.986373
O12	H13	0.962363
O16	H17	0.978297
O18	H19	0.962089
O20	H21	0.979025
O22	H24	0.979286
O22	H23	0.973736
O25	H26	0.963087
O25	H27	0.977745
O28	H30	0.963256
O28	H29	0.979287

Solvation input


CPCM Dielectric	-0.12632046Eh
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	-1010.15309596	Eh
Nuclear Repulsion	1060.27282825	Eh
Electronic Energy	-2070.42592421	Eh
One Electron Energy	-3529.71761015	Eh
Two Electron Energy	1459.29168595	Eh
Potential Energy	-2014.08084220	Eh
Kinetic Energy	1003.92774624	Eh
Virial Ratio	2.00620099

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.78124	-12.44164	1.33960
y	19.79493	-19.43694	0.35799
z	2.21050	-1.96429	0.24621
μ [Debye]			3.57961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.15309596	Eh
Dispersion correction	-0.01326738	Eh
Final Single Point Energy	-1010.05814739	Eh
CPCM Dielectric	-0.12632046	Eh
Nuclear Repulsion	1060.27282825	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF21_orca
B	-1.093392	-1.822537	-0.271452
F	-1.346840	-1.858785	1.121259
F	-0.848971	-3.133851	-0.715128
F	-2.264190	-1.363278	-0.914452
O	0.032153	-0.947240	-0.493710
H	0.434533	-0.969004	-1.390909
H	1.739009	0.242675	-2.564554
H	-1.800014	-0.165539	2.197850
H	1.046134	1.096984	2.034758
O	-0.200828	1.906817	-0.493234
H	0.084711	2.055771	0.435285
O	1.925024	-0.413441	1.342847
H	2.077473	-1.178719	1.906449
H	-0.186188	0.932725	-0.560838
H	1.253467	-0.691714	0.676527
O	-2.039456	0.725559	2.479107
H	-2.433339	1.117485	1.673895
O	1.349012	-0.614905	-2.852964
H	0.679547	-0.365427	-3.497298
O	0.487435	1.879675	2.187945
H	-0.392165	1.501293	2.391923
O	2.264058	1.795353	-1.934225
H	1.425928	1.998186	-1.482319
H	2.879858	1.599797	-1.197719
O	-2.938207	1.724075	0.023816
H	-3.112849	0.865398	-0.375832
H	-2.014588	1.911193	-0.236307
O	3.844034	1.231193	0.281800
H	3.228826	0.578063	0.674244
H	3.682578	2.035291	0.787623

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	1.416049
B1	F3	1.405750
B1	F4	1.412493
B1	O5	1.443051
O5	H6	0.983539
H7	O18	0.985252
H8	O16	0.964621
H9	O20	0.973764
O10	H14	0.976545
O10	H11	0.982786
O12	H13	0.962569
O12	H15	0.986107
O16	H17	0.978323
O18	H19	0.962075
O20	H21	0.979018
O22	H24	0.979741
O22	H23	0.973562
O25	H26	0.963091
O25	H27	0.977624
O28	H30	0.963586
O28	H29	0.979322

Solvation input


CPCM Dielectric	-0.12622609Eh
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	-1010.15314304	Eh
Nuclear Repulsion	1060.10320818	Eh
Electronic Energy	-2070.25635122	Eh
One Electron Energy	-3529.41141018	Eh
Two Electron Energy	1459.15505896	Eh
Potential Energy	-2014.08154978	Eh
Kinetic Energy	1003.92840674	Eh
Virial Ratio	2.00620038

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.76577	-12.40682	1.35895
y	19.77605	-19.40597	0.37008
z	2.19994	-1.94539	0.25455
μ [Debye]			3.63797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.15314304	Eh
Dispersion correction	-0.01325247	Eh
Final Single Point Energy	-1010.05825938	Eh
CPCM Dielectric	-0.12622609	Eh
Nuclear Repulsion	1060.10320818	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF21_orca
B	-1.091951	-1.821519	-0.270370
F	-1.345420	-1.858120	1.122422
F	-0.847303	-3.132753	-0.714256
F	-2.262968	-1.362307	-0.913136
O	0.033427	-0.946004	-0.492566
H	0.435383	-0.967547	-1.389938
H	1.737610	0.245069	-2.566954
H	-1.803439	-0.165651	2.196599
H	1.044206	1.096129	2.039445
O	-0.200281	1.906899	-0.491325
H	0.083780	2.056151	0.437501
O	1.927118	-0.413522	1.344574
H	2.081416	-1.179580	1.906048
H	-0.185279	0.932787	-0.558744
H	1.255183	-0.691262	0.678717
O	-2.043865	0.725159	2.477948
H	-2.435799	1.117368	1.671937
O	1.349051	-0.613978	-2.852831
H	0.678814	-0.367463	-3.497645
O	0.484542	1.878218	2.191713
H	-0.395386	1.499317	2.393340
O	2.264196	1.796826	-1.935896
H	1.426267	1.999062	-1.483457
H	2.879394	1.596688	-1.200236
O	-2.938936	1.724995	0.021671
H	-3.112861	0.866262	-0.378277
H	-2.014631	1.912076	-0.236311
O	3.843747	1.228944	0.277309
H	3.229945	0.577710	0.674206
H	3.686809	2.033070	0.783027

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	1.416141
B1	F3	1.405782
B1	F4	1.412553
B1	O5	1.443043
O5	H6	0.983519
H7	O18	0.985224
H8	O16	0.964627
H9	O20	0.973690
O10	H14	0.976558
O10	H11	0.982692
O12	H13	0.962240
O12	H15	0.985901
O16	H17	0.978312
O18	H19	0.962171
O20	H21	0.979026
O22	H24	0.979653
O22	H23	0.973512
O25	H26	0.963136
O25	H27	0.977698
O28	H30	0.962808
O28	H29	0.978972

Solvation input


CPCM Dielectric	-0.12624166Eh
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	-1010.15312461	Eh
Nuclear Repulsion	1060.04719712	Eh
Electronic Energy	-2070.20032174	Eh
One Electron Energy	-3529.30123939	Eh
Two Electron Energy	1459.10091766	Eh
Potential Energy	-2014.08346081	Eh
Kinetic Energy	1003.93033620	Eh
Virial Ratio	2.00619843

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.75766	-12.39224	1.36541
y	19.76514	-19.39907	0.36607
z	2.18946	-1.93704	0.25242
μ [Debye]			3.65000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.15312461	Eh
Dispersion correction	-0.01324826	Eh
Final Single Point Energy	-1010.05826559	Eh
CPCM Dielectric	-0.12624166	Eh
Nuclear Repulsion	1060.04719712	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF21_orca
B	-1.091951	-1.821519	-0.270370
F	-1.345420	-1.858120	1.122422
F	-0.847303	-3.132753	-0.714256
F	-2.262968	-1.362307	-0.913136
O	0.033427	-0.946004	-0.492566
H	0.435383	-0.967547	-1.389938
H	1.737610	0.245069	-2.566954
H	-1.803439	-0.165651	2.196599
H	1.044206	1.096129	2.039445
O	-0.200281	1.906899	-0.491325
H	0.083780	2.056151	0.437501
O	1.927118	-0.413522	1.344574
H	2.081416	-1.179580	1.906048
H	-0.185279	0.932787	-0.558744
H	1.255183	-0.691262	0.678717
O	-2.043865	0.725159	2.477948
H	-2.435799	1.117368	1.671937
O	1.349051	-0.613978	-2.852831
H	0.678814	-0.367463	-3.497645
O	0.484542	1.878218	2.191713
H	-0.395386	1.499317	2.393340
O	2.264196	1.796826	-1.935896
H	1.426267	1.999062	-1.483457
H	2.879394	1.596688	-1.200236
O	-2.938936	1.724995	0.021671
H	-3.112861	0.866262	-0.378277
H	-2.014631	1.912076	-0.236311
O	3.843747	1.228944	0.277309
H	3.229945	0.577710	0.674206
H	3.686809	2.033070	0.783027

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	1.416141
B1	F3	1.405782
B1	F4	1.412553
B1	O5	1.443043
O5	H6	0.983519
H7	O18	0.985224
H8	O16	0.964627
H9	O20	0.973690
O10	H14	0.976558
O10	H11	0.982692
O12	H13	0.962240
O12	H15	0.985901
O16	H17	0.978312
O18	H19	0.962171
O20	H21	0.979026
O22	H24	0.979653
O22	H23	0.973512
O25	H26	0.963136
O25	H27	0.977698
O28	H30	0.962808
O28	H29	0.978972

Solvation input


CPCM Dielectric	-0.12623191Eh
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	-1010.15309245	Eh
Nuclear Repulsion	1060.04719712	Eh
Electronic Energy	-2070.20028957	Eh
One Electron Energy	-3529.30101046	Eh
Two Electron Energy	1459.10072089	Eh
Potential Energy	-2014.08307863	Eh
Kinetic Energy	1003.92998618	Eh
Virial Ratio	2.00619875

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.75766	-12.39192	1.36573
y	19.76514	-19.39867	0.36647
z	2.18946	-1.93715	0.25231
μ [Debye]			3.65099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.15309245	Eh
Dispersion correction	-0.01324826	Eh
Final Single Point Energy	-1010.05823342	Eh
CPCM Dielectric	-0.12623191	Eh
Nuclear Repulsion	1060.04719712	Eh

Report data

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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