/9H2O/9Agua-BF3/acidity/water CONF15

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF15_orca
B	-0.776759	-1.437633	-0.175309
F	-2.157121	-1.708291	-0.080823
F	-0.296828	-1.167770	1.127058
F	-0.136238	-2.597607	-0.653100
O	-0.503155	-0.292131	-1.017730
H	-0.548734	-0.515979	-1.953451
H	4.050795	0.573340	-2.452945
H	-2.706313	0.989691	1.897545
H	2.901290	-0.977837	0.463787
O	-1.094363	1.318650	2.644054
H	-0.787033	2.009922	2.015872
O	2.960159	-1.976139	-1.021472
H	3.016592	-1.226437	-1.650154
H	-0.686899	0.510461	2.314049
H	2.040393	-2.260164	-1.060370
O	-3.512912	0.802317	1.370680
H	-3.353101	-0.079160	1.014319
O	3.136173	0.307508	-2.590765
H	2.632456	0.830923	-1.936115
O	2.784644	-0.345671	1.205235
H	1.952330	-0.617354	1.607582
O	-2.332981	2.017889	-0.861405
H	-1.742321	1.272905	-1.054060
H	-2.863304	1.679708	-0.113116
O	-0.322767	3.138818	0.741215
H	-1.055768	2.875876	0.149177
H	0.444458	2.673633	0.363794
O	1.616022	1.467174	-0.538561
H	2.086488	0.947419	0.147811
H	0.856364	0.891965	-0.758551

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	1.413973
B1	F2	1.409817
B1	O5	1.448001
B1	F4	1.408578
O5	H6	0.963203
H7	O18	0.962390
H8	O16	0.981477
H9	O20	0.981318
O10	H11	0.983322
O10	H14	0.963379
O12	H13	0.980040
O12	H15	0.963407
O16	H17	0.964124
O18	H19	0.977886
O20	H21	0.963557
O22	H23	0.970050
O22	H24	0.977520
O25	H26	0.978232
O25	H27	0.973385
O28	H29	0.981117
O28	H30	0.977927

Solvation input


CPCM Dielectric	-0.12256404Eh
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	-1010.15117677	Eh
Nuclear Repulsion	1059.09816119	Eh
Electronic Energy	-2069.24933796	Eh
One Electron Energy	-3526.35191660	Eh
Two Electron Energy	1457.10257864	Eh
Potential Energy	-2014.06966298	Eh
Kinetic Energy	1003.91848621	Eh
Virial Ratio	2.00620836

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.29756	-7.60084	1.69672
y	15.61658	-16.47892	-0.86234
z	-1.36512	-0.28092	-1.64604
μ [Debye]			6.39601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.15117677	Eh
Dispersion correction	-0.01315064	Eh
Final Single Point Energy	-1010.05756021	Eh
CPCM Dielectric	-0.12256404	Eh
Nuclear Repulsion	1059.09816119	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF15_orca
B	-0.776157	-1.438590	-0.175315
F	-2.156646	-1.709870	-0.084045
F	-0.297053	-1.170680	1.127385
F	-0.134355	-2.598315	-0.652037
O	-0.502661	-0.292181	-1.015935
H	-0.547362	-0.513470	-1.952029
H	4.049704	0.574211	-2.454238
H	-2.706791	0.991940	1.896562
H	2.901192	-0.975310	0.464838
O	-1.095340	1.316603	2.641268
H	-0.779448	2.007390	2.016752
O	2.961386	-1.974685	-1.020484
H	3.014673	-1.225455	-1.650182
H	-0.686640	0.507411	2.314416
H	2.042806	-2.262343	-1.059998
O	-3.513027	0.805159	1.370116
H	-3.357511	-0.078994	1.020388
O	3.135334	0.307314	-2.591088
H	2.631059	0.830653	-1.937155
O	2.781689	-0.345310	1.208155
H	1.949101	-0.618494	1.607016
O	-2.332605	2.018317	-0.862850
H	-1.741678	1.273518	-1.054774
H	-2.862737	1.680610	-0.114317
O	-0.322941	3.138674	0.741125
H	-1.056553	2.876519	0.149334
H	0.443908	2.673387	0.362370
O	1.616151	1.467932	-0.539506
H	2.087485	0.948042	0.146392
H	0.856581	0.892037	-0.757928

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	1.413628
B1	F2	1.409849
B1	O5	1.447652
B1	F4	1.408594
O5	H6	0.962932
H7	O18	0.962307
H8	O16	0.980841
H9	O20	0.981683
O10	H11	0.983359
O10	H14	0.963670
O12	H13	0.980155
O12	H15	0.963378
O16	H17	0.963442
O18	H19	0.977653
O20	H21	0.962768
O22	H23	0.969925
O22	H24	0.977439
O25	H26	0.978329
O25	H27	0.973655
O28	H29	0.981273
O28	H30	0.977911

Solvation input


CPCM Dielectric	-0.12255218Eh
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	-1010.15114864	Eh
Nuclear Repulsion	1059.11521309	Eh
Electronic Energy	-2069.26636173	Eh
One Electron Energy	-3526.39712729	Eh
Two Electron Energy	1457.13076556	Eh
Potential Energy	-2014.07470035	Eh
Kinetic Energy	1003.92355171	Eh
Virial Ratio	2.00620326

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.29508	-7.59464	1.70044
y	15.62757	-16.48911	-0.86154
z	-1.35911	-0.28161	-1.64071
μ [Debye]			6.39285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.15114864	Eh
Dispersion correction	-0.0131496	Eh
Final Single Point Energy	-1010.05757399	Eh
CPCM Dielectric	-0.12255218	Eh
Nuclear Repulsion	1059.11521309	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF15_orca
B	-0.776157	-1.438590	-0.175315
F	-2.156646	-1.709870	-0.084045
F	-0.297053	-1.170680	1.127385
F	-0.134355	-2.598315	-0.652037
O	-0.502661	-0.292181	-1.015935
H	-0.547362	-0.513470	-1.952029
H	4.049704	0.574211	-2.454238
H	-2.706791	0.991940	1.896562
H	2.901192	-0.975310	0.464838
O	-1.095340	1.316603	2.641268
H	-0.779448	2.007390	2.016752
O	2.961386	-1.974685	-1.020484
H	3.014673	-1.225455	-1.650182
H	-0.686640	0.507411	2.314416
H	2.042806	-2.262343	-1.059998
O	-3.513027	0.805159	1.370116
H	-3.357511	-0.078994	1.020388
O	3.135334	0.307314	-2.591088
H	2.631059	0.830653	-1.937155
O	2.781689	-0.345310	1.208155
H	1.949101	-0.618494	1.607016
O	-2.332605	2.018317	-0.862850
H	-1.741678	1.273518	-1.054774
H	-2.862737	1.680610	-0.114317
O	-0.322941	3.138674	0.741125
H	-1.056553	2.876519	0.149334
H	0.443908	2.673387	0.362370
O	1.616151	1.467932	-0.539506
H	2.087485	0.948042	0.146392
H	0.856581	0.892037	-0.757928

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	1.413628
B1	F2	1.409849
B1	O5	1.447652
B1	F4	1.408594
O5	H6	0.962932
H7	O18	0.962307
H8	O16	0.980841
H9	O20	0.981683
O10	H11	0.983359
O10	H14	0.963670
O12	H13	0.980155
O12	H15	0.963378
O16	H17	0.963442
O18	H19	0.977653
O20	H21	0.962768
O22	H23	0.969925
O22	H24	0.977439
O25	H26	0.978329
O25	H27	0.973655
O28	H29	0.981273
O28	H30	0.977911

Solvation input


CPCM Dielectric	-0.12256268Eh
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	-1010.15109144	Eh
Nuclear Repulsion	1059.11521309	Eh
Electronic Energy	-2069.26630453	Eh
One Electron Energy	-3526.39607597	Eh
Two Electron Energy	1457.12977144	Eh
Potential Energy	-2014.07340042	Eh
Kinetic Energy	1003.92230898	Eh
Virial Ratio	2.00620445

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.29508	-7.59515	1.69993
y	15.62757	-16.48877	-0.86119
z	-1.35911	-0.28145	-1.64056
μ [Debye]			6.39142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.15109144	Eh
Dispersion correction	-0.0131496	Eh
Final Single Point Energy	-1010.05751679	Eh
CPCM Dielectric	-0.12256268	Eh
Nuclear Repulsion	1059.11521309	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/water CONF15_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497790
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 )

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