/9H2O/9Agua-BF3/acidity/water CONF66

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF66_orca
B	-0.981744	-1.662899	0.137086
F	0.300474	-1.644426	-0.465637
F	-1.876145	-0.996195	-0.718257
F	-1.400984	-2.995089	0.272711
O	-0.859894	-1.003954	1.424775
H	-1.625815	-1.151428	1.990214
H	3.319564	-0.241084	0.365942
H	-0.169792	1.395704	-2.306364
H	3.000774	-0.527808	-1.818106
O	-1.750226	2.035095	-2.561695
H	-2.100118	2.146184	-1.646296
O	1.653223	2.281688	0.126513
H	1.355134	1.871369	-0.712583
H	-2.226808	1.274883	-2.909579
H	2.277045	1.626848	0.508507
O	0.732088	1.029373	-2.148696
H	0.580998	0.162877	-1.758917
O	3.319219	0.332615	1.154799
H	2.680654	-0.082936	1.768705
O	3.180263	-1.230599	-1.182851
H	2.305801	-1.591717	-0.991181
O	-0.603471	1.824505	1.558994
H	-0.664697	0.852830	1.545754
H	0.220959	2.024560	1.054025
O	-2.709394	2.267608	-0.047928
H	-1.923872	2.145348	0.542417
H	-3.192816	1.437220	0.028577
O	1.452802	-0.703845	2.940619
H	0.663409	-0.901238	2.399128
H	1.231037	0.128712	3.370363

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	1.416933
B1	F4	1.403170
B1	F3	1.405724
B1	O5	1.451619
O5	H6	0.963382
H7	O18	0.975411
H8	O16	0.986126
H9	O20	0.964199
O10	H11	0.986266
O10	H14	0.962328
O12	H15	0.981778
O12	H13	0.980459
O16	H17	0.962066
O18	H19	0.978432
O20	H21	0.965312
O22	H24	0.987269
O22	H23	0.973692
O25	H27	0.963895
O25	H26	0.990202
O28	H30	0.962814
O28	H29	0.977404

Solvation input


CPCM Dielectric	-0.13383870Eh
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	-1010.14343843	Eh
Nuclear Repulsion	1052.59389293	Eh
Electronic Energy	-2062.73733136	Eh
One Electron Energy	-3514.41314922	Eh
Two Electron Energy	1451.67581786	Eh
Potential Energy	-2014.10489516	Eh
Kinetic Energy	1003.96145673	Eh
Virial Ratio	2.00615759

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.43597	-10.31515	-1.87918
y	16.77483	-17.90489	-1.13006
z	1.78116	-1.59239	0.18877
μ [Debye]			5.59426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14343843	Eh
Dispersion correction	-0.01253446	Eh
Final Single Point Energy	-1010.05496302	Eh
CPCM Dielectric	-0.1338387	Eh
Nuclear Repulsion	1052.59389293	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF66_orca
B	-0.985036	-1.667962	0.137679
F	0.293094	-1.636223	-0.472907
F	-1.891842	-1.016287	-0.714855
F	-1.388039	-3.003867	0.278713
O	-0.864029	-1.003939	1.421568
H	-1.627205	-1.154748	1.989090
H	3.318705	-0.241139	0.367526
H	-0.170107	1.396110	-2.305764
H	3.012985	-0.532118	-1.818755
O	-1.749493	2.035150	-2.560900
H	-2.100094	2.147463	-1.645705
O	1.654990	2.284136	0.125339
H	1.356669	1.874804	-0.714146
H	-2.226379	1.274489	-2.906962
H	2.276404	1.627920	0.508085
O	0.732641	1.033012	-2.149891
H	0.583572	0.164928	-1.762037
O	3.317272	0.333722	1.155490
H	2.679192	-0.082044	1.769599
O	3.181228	-1.234246	-1.181549
H	2.303021	-1.585196	-0.994297
O	-0.600709	1.826312	1.556640
H	-0.663833	0.855261	1.543514
H	0.222758	2.023849	1.050463
O	-2.706701	2.270898	-0.047816
H	-1.922668	2.149286	0.543386
H	-3.191971	1.443572	0.032742
O	1.450638	-0.706222	2.942205
H	0.661872	-0.897417	2.399018
H	1.230719	0.124681	3.375711

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	1.416841
B1	F4	1.402478
B1	F3	1.404917
B1	O5	1.450497
O5	H6	0.962945
H7	O18	0.975374
H8	O16	0.985439
H9	O20	0.962975
O10	H11	0.986467
O10	H14	0.962177
O12	H15	0.981463
O12	H13	0.980450
O16	H17	0.962404
O18	H19	0.978334
O20	H21	0.964094
O22	H24	0.986577
O22	H23	0.973189
O25	H27	0.962520
O25	H26	0.989453
O28	H30	0.962648
O28	H29	0.976606

Solvation input


CPCM Dielectric	-0.13404257Eh
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	-1010.14330474	Eh
Nuclear Repulsion	1052.12186007	Eh
Electronic Energy	-2062.26516481	Eh
One Electron Energy	-3513.46200689	Eh
Two Electron Energy	1451.19684208	Eh
Potential Energy	-2014.12226738	Eh
Kinetic Energy	1003.97896264	Eh
Virial Ratio	2.00613991

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.47005	-10.33776	-1.86771
y	16.83397	-17.94897	-1.11500
z	1.77989	-1.58247	0.19743
μ [Debye]			5.55170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14330474	Eh
Dispersion correction	-0.01251761	Eh
Final Single Point Energy	-1010.05496988	Eh
CPCM Dielectric	-0.13404257	Eh
Nuclear Repulsion	1052.12186007	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF66_orca
B	-0.985036	-1.667962	0.137679
F	0.293094	-1.636223	-0.472907
F	-1.891842	-1.016287	-0.714855
F	-1.388039	-3.003867	0.278713
O	-0.864029	-1.003939	1.421568
H	-1.627205	-1.154748	1.989090
H	3.318705	-0.241139	0.367526
H	-0.170107	1.396110	-2.305764
H	3.012985	-0.532118	-1.818755
O	-1.749493	2.035150	-2.560900
H	-2.100094	2.147463	-1.645705
O	1.654990	2.284136	0.125339
H	1.356669	1.874804	-0.714146
H	-2.226379	1.274489	-2.906962
H	2.276404	1.627920	0.508085
O	0.732641	1.033012	-2.149891
H	0.583572	0.164928	-1.762037
O	3.317272	0.333722	1.155490
H	2.679192	-0.082044	1.769599
O	3.181228	-1.234246	-1.181549
H	2.303021	-1.585196	-0.994297
O	-0.600709	1.826312	1.556640
H	-0.663833	0.855261	1.543514
H	0.222758	2.023849	1.050463
O	-2.706701	2.270898	-0.047816
H	-1.922668	2.149286	0.543386
H	-3.191971	1.443572	0.032742
O	1.450638	-0.706222	2.942205
H	0.661872	-0.897417	2.399018
H	1.230719	0.124681	3.375711

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	1.416841
B1	F4	1.402478
B1	F3	1.404917
B1	O5	1.450497
O5	H6	0.962945
H7	O18	0.975374
H8	O16	0.985439
H9	O20	0.962975
O10	H11	0.986467
O10	H14	0.962177
O12	H15	0.981463
O12	H13	0.980450
O16	H17	0.962404
O18	H19	0.978334
O20	H21	0.964094
O22	H24	0.986577
O22	H23	0.973189
O25	H27	0.962520
O25	H26	0.989453
O28	H30	0.962648
O28	H29	0.976606

Solvation input


CPCM Dielectric	-0.13404404Eh
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	-1010.14334478	Eh
Nuclear Repulsion	1052.12186007	Eh
Electronic Energy	-2062.26520485	Eh
One Electron Energy	-3513.46441618	Eh
Two Electron Energy	1451.19921133	Eh
Potential Energy	-2014.12481169	Eh
Kinetic Energy	1003.98146690	Eh
Virial Ratio	2.00613744

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.47005	-10.33786	-1.86781
y	16.83397	-17.94901	-1.11504
z	1.77989	-1.58254	0.19735
μ [Debye]			5.55195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14334478	Eh
Dispersion correction	-0.01251761	Eh
Final Single Point Energy	-1010.05500992	Eh
CPCM Dielectric	-0.13404404	Eh
Nuclear Repulsion	1052.12186007	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/water CONF66_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497841
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