/9H2O/9Agua-BF3/acidity/water CONF29

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF29_orca
B	-0.420231	-1.342661	0.352969
F	0.538610	-1.589231	-0.669091
F	-1.687895	-1.267468	-0.264981
F	-0.430492	-2.445951	1.220763
O	-0.062310	-0.124818	1.032360
H	-0.663565	0.045874	1.790633
H	2.492561	-1.911169	-0.181257
H	-1.083842	1.790694	-1.263658
H	1.756835	1.110226	-2.195128
O	-3.374167	1.543462	0.860545
H	-2.571846	1.854552	0.394893
O	2.060691	2.347929	-0.984942
H	2.334238	1.788518	-0.225841
H	-3.638141	0.760073	0.367474
H	1.130342	2.540279	-0.800798
O	-0.927987	2.176207	-0.375036
H	-0.548354	1.427034	0.123335
O	3.373771	-1.882873	0.213163
H	3.262361	-2.339314	1.054810
O	1.495019	0.393101	-2.815657
H	1.446580	-0.388199	-2.254715
O	2.608373	0.715797	1.174155
H	1.672650	0.448985	1.247191
H	3.037196	-0.091913	0.843560
O	-1.222218	0.836190	-2.787628
H	-0.258273	0.669258	-2.876182
H	-1.563516	0.031261	-2.384538
O	-1.981500	0.351584	2.927526
H	-2.347559	-0.532185	3.033552
H	-2.555827	0.777523	2.255197

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	F4	1.403717
B1	F3	1.412264
B1	O5	1.439730
B1	F2	1.422947
O5	H6	0.982660
H7	O18	0.965867
H8	O16	0.981101
H9	O20	0.983805
O10	H14	0.962548
O10	H11	0.978431
O12	H13	0.981837
O12	H15	0.967707
O16	H17	0.976604
O18	H19	0.963909
O20	H21	0.963033
O22	H23	0.975756
O22	H24	0.972408
O25	H26	0.982292
O25	H27	0.962744
O28	H29	0.962439
O28	H30	0.981479

Solvation input


CPCM Dielectric	-0.12464317Eh
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	-1010.14851226	Eh
Nuclear Repulsion	1068.25653035	Eh
Electronic Energy	-2078.40504261	Eh
One Electron Energy	-3545.48156847	Eh
Two Electron Energy	1467.07652586	Eh
Potential Energy	-2014.08050088	Eh
Kinetic Energy	1003.93198863	Eh
Virial Ratio	2.00619218

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.65648	-4.79345	-1.13697
y	13.81213	-15.73712	-1.92499
z	-1.33484	2.24225	0.90741
μ [Debye]			6.13290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14851226	Eh
Dispersion correction	-0.01314931	Eh
Final Single Point Energy	-1010.05677072	Eh
CPCM Dielectric	-0.12464317	Eh
Nuclear Repulsion	1068.25653035	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF29_orca
B	-0.420175	-1.343321	0.354440
F	0.538663	-1.590045	-0.667906
F	-1.688379	-1.270257	-0.263148
F	-0.428382	-2.445671	1.223597
O	-0.063547	-0.124264	1.032418
H	-0.664591	0.046406	1.791023
H	2.488575	-1.911663	-0.178859
H	-1.080514	1.790955	-1.263824
H	1.756367	1.110968	-2.193808
O	-3.373781	1.543145	0.859141
H	-2.571688	1.853509	0.392697
O	2.060285	2.347982	-0.983399
H	2.333356	1.788233	-0.224157
H	-3.638645	0.759913	0.366181
H	1.129451	2.539037	-0.800550
O	-0.928886	2.175007	-0.373782
H	-0.548532	1.425733	0.124154
O	3.371393	-1.878860	0.210088
H	3.268831	-2.341560	1.048069
O	1.496023	0.393382	-2.814434
H	1.448023	-0.387835	-2.253320
O	2.607282	0.714439	1.173064
H	1.671343	0.448723	1.246898
H	3.034170	-0.092977	0.839015
O	-1.221046	0.836679	-2.787010
H	-0.256776	0.670694	-2.874514
H	-1.561886	0.031074	-2.384901
O	-1.981424	0.353697	2.926990
H	-2.348378	-0.529592	3.034353
H	-2.555622	0.779248	2.254167

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	F4	1.403808
B1	F3	1.412478
B1	O5	1.439770
B1	F2	1.423178
O5	H6	0.982784
H7	O18	0.965258
H8	O16	0.981153
H9	O20	0.983812
O10	H14	0.962608
O10	H11	0.978391
O12	H13	0.982006
O12	H15	0.967671
O16	H17	0.976740
O18	H19	0.962716
O20	H21	0.963044
O22	H23	0.975724
O22	H24	0.972493
O25	H26	0.982357
O25	H27	0.962737
O28	H29	0.962487
O28	H30	0.981574

Solvation input


CPCM Dielectric	-0.12466913Eh
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	-1010.14861255	Eh
Nuclear Repulsion	1068.45444029	Eh
Electronic Energy	-2078.60305283	Eh
One Electron Energy	-3545.88189709	Eh
Two Electron Energy	1467.27884426	Eh
Potential Energy	-2014.08453557	Eh
Kinetic Energy	1003.93592302	Eh
Virial Ratio	2.00618833

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.65746	-4.78854	-1.13108
y	13.81501	-15.74795	-1.93293
z	-1.35233	2.25478	0.90245
μ [Debye]			6.13727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14861255	Eh
Dispersion correction	-0.01315552	Eh
Final Single Point Energy	-1010.05678801	Eh
CPCM Dielectric	-0.12466913	Eh
Nuclear Repulsion	1068.45444029	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF29_orca
B	-0.420175	-1.343321	0.354440
F	0.538663	-1.590045	-0.667906
F	-1.688379	-1.270257	-0.263148
F	-0.428382	-2.445671	1.223597
O	-0.063547	-0.124264	1.032418
H	-0.664591	0.046406	1.791023
H	2.488575	-1.911663	-0.178859
H	-1.080514	1.790955	-1.263824
H	1.756367	1.110968	-2.193808
O	-3.373781	1.543145	0.859141
H	-2.571688	1.853509	0.392697
O	2.060285	2.347982	-0.983399
H	2.333356	1.788233	-0.224157
H	-3.638645	0.759913	0.366181
H	1.129451	2.539037	-0.800550
O	-0.928886	2.175007	-0.373782
H	-0.548532	1.425733	0.124154
O	3.371393	-1.878860	0.210088
H	3.268831	-2.341560	1.048069
O	1.496023	0.393382	-2.814434
H	1.448023	-0.387835	-2.253320
O	2.607282	0.714439	1.173064
H	1.671343	0.448723	1.246898
H	3.034170	-0.092977	0.839015
O	-1.221046	0.836679	-2.787010
H	-0.256776	0.670694	-2.874514
H	-1.561886	0.031074	-2.384901
O	-1.981424	0.353697	2.926990
H	-2.348378	-0.529592	3.034353
H	-2.555622	0.779248	2.254167

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	F4	1.403808
B1	F3	1.412478
B1	O5	1.439770
B1	F2	1.423178
O5	H6	0.982784
H7	O18	0.965258
H8	O16	0.981153
H9	O20	0.983812
O10	H14	0.962608
O10	H11	0.978391
O12	H13	0.982006
O12	H15	0.967671
O16	H17	0.976740
O18	H19	0.962716
O20	H21	0.963044
O22	H23	0.975724
O22	H24	0.972493
O25	H26	0.982357
O25	H27	0.962737
O28	H29	0.962487
O28	H30	0.981574

Solvation input


CPCM Dielectric	-0.12467318Eh
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	-1010.14856264	Eh
Nuclear Repulsion	1068.45444029	Eh
Electronic Energy	-2078.60300293	Eh
One Electron Energy	-3545.88083441	Eh
Two Electron Energy	1467.27783148	Eh
Potential Energy	-2014.08310576	Eh
Kinetic Energy	1003.93454312	Eh
Virial Ratio	2.00618967

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.65746	-4.78838	-1.13092
y	13.81501	-15.74842	-1.93341
z	-1.35233	2.25508	0.90275
μ [Debye]			6.13833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14856264	Eh
Dispersion correction	-0.01315552	Eh
Final Single Point Energy	-1010.0567381	Eh
CPCM Dielectric	-0.12467318	Eh
Nuclear Repulsion	1068.45444029	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/water CONF29_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497808
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