/9H2O/9Agua-BF3/acidity/water CONF131

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF131_orca
B	-0.451933	-0.951149	1.172088
F	-1.366014	-0.615572	2.184556
F	0.373048	0.162905	0.928765
F	0.353464	-2.012442	1.662065
O	-1.104578	-1.316964	-0.061249
H	-1.547117	-2.168878	0.001652
H	3.504504	-2.883996	1.394711
H	-1.675308	2.641863	0.598944
H	2.811162	0.560243	-1.096366
O	-0.232950	2.736645	-0.523007
H	-0.661916	2.363731	-1.327663
O	3.541369	0.084114	0.422571
H	3.413832	-0.886751	0.464561
H	0.195488	1.971020	-0.121480
H	2.883692	0.428403	1.035494
O	-2.464670	2.444944	1.141468
H	-2.144846	1.820920	1.800108
O	3.024822	-2.615118	0.604458
H	2.109952	-2.518419	0.905698
O	2.390226	0.852710	-1.935017
H	1.920340	1.657925	-1.697501
O	-3.283680	0.500866	-0.714716
H	-2.627378	-0.180335	-0.496294
H	-3.109444	1.198571	-0.053056
O	-1.502787	1.535007	-2.629980
H	-2.222218	1.209771	-2.053450
H	-0.903035	0.762185	-2.694606
O	0.170878	-0.676457	-2.525264
H	0.987112	-0.194541	-2.273607
H	-0.213621	-0.976565	-1.684523

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	O5	1.442528
B1	F2	1.404723
B1	F4	1.419537
B1	F3	1.407450
O5	H6	0.962058
H7	O18	0.962751
H8	O16	0.977856
H9	O20	0.982883
O10	H11	0.985164
O10	H14	0.964865
O12	H15	0.962678
O12	H13	0.980106
O16	H17	0.962029
O18	H19	0.968031
O20	H21	0.962070
O22	H24	0.977213
O22	H23	0.970812
O25	H26	0.977623
O25	H27	0.980374
O28	H30	0.971982
O28	H29	0.980720

Solvation input


CPCM Dielectric	-0.13149026Eh
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	-1010.14562559	Eh
Nuclear Repulsion	1056.58336948	Eh
Electronic Energy	-2066.72899507	Eh
One Electron Energy	-3522.02821691	Eh
Two Electron Energy	1455.29922183	Eh
Potential Energy	-2014.10436710	Eh
Kinetic Energy	1003.95874151	Eh
Virial Ratio	2.00616249

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.80608	-2.29575	1.51032
y	7.31926	-9.27564	-1.95638
z	-12.05769	14.69836	2.64067
μ [Debye]			9.19331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14562559	Eh
Dispersion correction	-0.01271314	Eh
Final Single Point Energy	-1010.05540728	Eh
CPCM Dielectric	-0.13149026	Eh
Nuclear Repulsion	1056.58336948	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF131_orca
B	-0.457605	-0.956198	1.175618
F	-1.374608	-0.627146	2.187489
F	0.364438	0.161632	0.937076
F	0.352643	-2.014096	1.662603
O	-1.105252	-1.314637	-0.063026
H	-1.545368	-2.169161	-0.008765
H	3.504321	-2.884352	1.396784
H	-1.670924	2.640340	0.596588
H	2.813189	0.561145	-1.097925
O	-0.229904	2.738698	-0.526951
H	-0.664543	2.365947	-1.328331
O	3.544148	0.084221	0.419494
H	3.409558	-0.886293	0.460249
H	0.194273	1.972069	-0.125056
H	2.890539	0.432312	1.034237
O	-2.461338	2.447507	1.140752
H	-2.142413	1.827059	1.803884
O	3.023975	-2.613778	0.607585
H	2.110905	-2.516536	0.909534
O	2.390480	0.853081	-1.935832
H	1.923866	1.660560	-1.698282
O	-3.283064	0.500113	-0.712269
H	-2.627910	-0.182683	-0.494358
H	-3.106927	1.198168	-0.051664
O	-1.503304	1.532940	-2.629026
H	-2.222623	1.209813	-2.051126
H	-0.905213	0.758460	-2.694776
O	0.172840	-0.676468	-2.526018
H	0.986205	-0.191339	-2.273694
H	-0.211999	-0.976744	-1.685458

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	O5	1.442971
B1	F2	1.404654
B1	F4	1.418733
B1	F3	1.407907
O5	H6	0.962734
H7	O18	0.962693
H8	O16	0.978802
H9	O20	0.982852
O10	H11	0.984918
O10	H14	0.963932
O12	H15	0.962435
O12	H13	0.980649
O16	H17	0.962503
O18	H19	0.966605
O20	H21	0.962383
O22	H24	0.977090
O22	H23	0.971042
O25	H26	0.977650
O25	H27	0.980742
O28	H30	0.972012
O28	H29	0.980092

Solvation input


CPCM Dielectric	-0.13162885Eh
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	-1010.14549578	Eh
Nuclear Repulsion	1056.21557602	Eh
Electronic Energy	-2066.36107179	Eh
One Electron Energy	-3521.30251027	Eh
Two Electron Energy	1454.94143848	Eh
Potential Energy	-2014.10346019	Eh
Kinetic Energy	1003.95796441	Eh
Virial Ratio	2.00616314

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.85274	-2.34183	1.51091
y	7.36151	-9.31501	-1.95350
z	-12.09123	14.72906	2.63783
μ [Debye]			9.18472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14549578	Eh
Dispersion correction	-0.01270226	Eh
Final Single Point Energy	-1010.05541565	Eh
CPCM Dielectric	-0.13162885	Eh
Nuclear Repulsion	1056.21557602	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF131_orca
B	-0.457605	-0.956198	1.175618
F	-1.374608	-0.627146	2.187489
F	0.364438	0.161632	0.937076
F	0.352643	-2.014096	1.662603
O	-1.105252	-1.314637	-0.063026
H	-1.545368	-2.169161	-0.008765
H	3.504321	-2.884352	1.396784
H	-1.670924	2.640340	0.596588
H	2.813189	0.561145	-1.097925
O	-0.229904	2.738698	-0.526951
H	-0.664543	2.365947	-1.328331
O	3.544148	0.084221	0.419494
H	3.409558	-0.886293	0.460249
H	0.194273	1.972069	-0.125056
H	2.890539	0.432312	1.034237
O	-2.461338	2.447507	1.140752
H	-2.142413	1.827059	1.803884
O	3.023975	-2.613778	0.607585
H	2.110905	-2.516536	0.909534
O	2.390480	0.853081	-1.935832
H	1.923866	1.660560	-1.698282
O	-3.283064	0.500113	-0.712269
H	-2.627910	-0.182683	-0.494358
H	-3.106927	1.198168	-0.051664
O	-1.503304	1.532940	-2.629026
H	-2.222623	1.209813	-2.051126
H	-0.905213	0.758460	-2.694776
O	0.172840	-0.676468	-2.526018
H	0.986205	-0.191339	-2.273694
H	-0.211999	-0.976744	-1.685458

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	O5	1.442971
B1	F2	1.404654
B1	F4	1.418733
B1	F3	1.407907
O5	H6	0.962734
H7	O18	0.962693
H8	O16	0.978802
H9	O20	0.982852
O10	H11	0.984918
O10	H14	0.963932
O12	H15	0.962435
O12	H13	0.980649
O16	H17	0.962503
O18	H19	0.966605
O20	H21	0.962383
O22	H24	0.977090
O22	H23	0.971042
O25	H26	0.977650
O25	H27	0.980742
O28	H30	0.972012
O28	H29	0.980092

Solvation input


CPCM Dielectric	-0.13162848Eh
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	-1010.14551561	Eh
Nuclear Repulsion	1056.21557602	Eh
Electronic Energy	-2066.36109163	Eh
One Electron Energy	-3521.30374570	Eh
Two Electron Energy	1454.94265407	Eh
Potential Energy	-2014.10479652	Eh
Kinetic Energy	1003.95928090	Eh
Virial Ratio	2.00616184

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.85274	-2.34185	1.51089
y	7.36151	-9.31514	-1.95362
z	-12.09123	14.72920	2.63798
μ [Debye]			9.18513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14551561	Eh
Dispersion correction	-0.01270226	Eh
Final Single Point Energy	-1010.05543549	Eh
CPCM Dielectric	-0.13162848	Eh
Nuclear Repulsion	1056.21557602	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/water CONF131_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497782
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