/8H2O/8h2O-BF3/water CONF110

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF110_orca
B	0.566918	-1.864510	0.412846
F	-0.486663	-2.471499	1.084533
F	1.599373	-2.760521	0.181095
F	0.101583	-1.354730	-0.814677
O	1.106739	-0.765967	1.269072
H	2.014574	-0.382862	0.956850
H	0.449423	0.053743	1.452001
H	-2.904909	-0.115484	0.666192
H	0.226983	1.067728	-1.269103
O	-0.386817	1.166454	1.612224
H	-1.306694	0.798580	1.647615
O	3.317916	0.185699	0.516651
H	3.144163	1.059080	0.080897
H	-0.299980	1.580403	0.723325
H	3.661391	-0.383403	-0.181871
O	-2.820093	0.020379	1.631275
H	-2.617116	-0.853843	1.978933
O	0.084888	1.970730	-0.964724
H	-0.766598	2.242573	-1.383502
O	-2.781618	-0.242535	-1.119525
H	-3.388762	-0.868643	-1.525549
H	-1.909202	-0.646935	-1.206440
O	2.797669	2.575288	-0.606257
H	1.847424	2.498622	-0.809929
H	2.835532	3.183078	0.139336
O	-2.360109	2.399721	-2.018434
H	-2.272275	2.380047	-2.975550
H	-2.641288	1.496710	-1.779644

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.493762
B1	F3	1.386545
B1	F4	1.408270
B1	F2	1.389112
O5	H7	1.066514
O5	H6	1.033642
H8	O16	0.978283
H9	O18	0.963457
O10	H11	0.991341
O10	H14	0.984396
O12	H13	0.991396
O12	H15	0.964254
O16	H17	0.962460
O18	H19	0.987067
O20	H22	0.965507
O20	H21	0.962024
O23	H24	0.974846
O23	H25	0.962679
O26	H27	0.961339
O26	H28	0.975454

Solvation input


CPCM Dielectric	-0.08500742Eh
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	-934.31360415	Eh
Nuclear Repulsion	928.10126791	Eh
Electronic Energy	-1862.41487206	Eh
One Electron Energy	-3143.64555446	Eh
Two Electron Energy	1281.23068240	Eh
Potential Energy	-1862.82460646	Eh
Kinetic Energy	928.51100231	Eh
Virial Ratio	2.00624936

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.72281	4.29612	-1.42670
y	20.74697	-19.45494	1.29203
z	-4.79698	1.88351	-2.91347
μ [Debye]			8.87561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31360415	Eh
Dispersion correction	-0.01151151	Eh
Final Single Point Energy	-934.23027125	Eh
CPCM Dielectric	-0.08500742	Eh
Nuclear Repulsion	928.10126791	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF110_orca
B	0.566255	-1.864040	0.412128
F	-0.485416	-2.472899	1.084513
F	1.599309	-2.758917	0.177518
F	0.098316	-1.353360	-0.814202
O	1.105931	-0.766500	1.269595
H	2.013572	-0.383723	0.956999
H	0.449420	0.053417	1.452077
H	-2.904364	-0.114123	0.667053
H	0.229251	1.069483	-1.264656
O	-0.386853	1.166908	1.611153
H	-1.305492	0.797667	1.653392
O	3.317521	0.186183	0.519005
H	3.145830	1.059513	0.083314
H	-0.305898	1.577292	0.720157
H	3.661032	-0.383368	-0.178630
O	-2.819626	0.020425	1.632212
H	-2.611510	-0.853946	1.977202
O	0.084203	1.973623	-0.963921
H	-0.766238	2.239598	-1.389319
O	-2.781110	-0.240912	-1.118340
H	-3.388490	-0.866329	-1.527866
H	-1.908012	-0.643392	-1.206065
O	2.793553	2.571084	-0.609203
H	1.841885	2.497077	-0.805748
H	2.837992	3.184083	0.131967
O	-2.362852	2.398437	-2.016048
H	-2.269520	2.382355	-2.973771
H	-2.636239	1.492263	-1.782873

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.493685
B1	F3	1.386740
B1	F4	1.408420
B1	F2	1.388821
O5	H7	1.066100
O5	H6	1.033463
H8	O16	0.978170
H9	O18	0.963820
O10	H11	0.990970
O10	H14	0.984298
O12	H13	0.990964
O12	H15	0.963889
O16	H17	0.962733
O18	H19	0.987399
O20	H22	0.965394
O20	H21	0.963207
O23	H24	0.974566
O23	H25	0.962848
O26	H27	0.962394
O26	H28	0.974814

Solvation input


CPCM Dielectric	-0.08520388Eh
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	-934.31366271	Eh
Nuclear Repulsion	928.29820591	Eh
Electronic Energy	-1862.61186862	Eh
One Electron Energy	-3144.02158296	Eh
Two Electron Energy	1281.40971434	Eh
Potential Energy	-1862.82228260	Eh
Kinetic Energy	928.50861989	Eh
Virial Ratio	2.00625201

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.70179	4.29592	-1.40587
y	20.74234	-19.45337	1.28897
z	-4.79375	1.87489	-2.91886
μ [Debye]			8.86270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31366271	Eh
Dispersion correction	-0.01151832	Eh
Final Single Point Energy	-934.23021932	Eh
CPCM Dielectric	-0.08520388	Eh
Nuclear Repulsion	928.29820591	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF110_orca
B	0.565747	-1.863567	0.410984
F	-0.484873	-2.474703	1.082325
F	1.599627	-2.757003	0.173505
F	0.096884	-1.350389	-0.814107
O	1.104861	-0.767782	1.270939
H	2.013245	-0.385645	0.960229
H	0.449371	0.052498	1.452344
H	-2.903258	-0.114060	0.668730
H	0.226219	1.070787	-1.264694
O	-0.387581	1.166515	1.611057
H	-1.306778	0.799407	1.648549
O	3.316672	0.188008	0.522458
H	3.141652	1.058462	0.082958
H	-0.302461	1.579596	0.721746
H	3.661677	-0.383530	-0.172515
O	-2.818521	0.018385	1.634178
H	-2.604412	-0.856216	1.975479
O	0.086021	1.975478	-0.962540
H	-0.767208	2.241537	-1.383155
O	-2.780408	-0.236971	-1.118155
H	-3.388059	-0.861643	-1.530002
H	-1.906996	-0.638788	-1.204911
O	2.790367	2.567661	-0.612569
H	1.838449	2.492999	-0.808320
H	2.834588	3.183783	0.126017
O	-2.360186	2.395677	-2.016568
H	-2.265876	2.376430	-2.974656
H	-2.636320	1.490954	-1.781677

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.493624
B1	F3	1.386915
B1	F4	1.408557
B1	F2	1.388520
O5	H7	1.065568
O5	H6	1.033311
H8	O16	0.978168
H9	O18	0.964063
O10	H11	0.990503
O10	H14	0.984254
O12	H13	0.990698
O12	H15	0.963676
O16	H17	0.962941
O18	H19	0.987777
O20	H22	0.965314
O20	H21	0.963884
O23	H24	0.974700
O23	H25	0.962845
O26	H27	0.962911
O26	H28	0.974652

Solvation input


CPCM Dielectric	-0.08519627Eh
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	-934.31378813	Eh
Nuclear Repulsion	928.56135083	Eh
Electronic Energy	-1862.87513896	Eh
One Electron Energy	-3144.52946480	Eh
Two Electron Energy	1281.65432584	Eh
Potential Energy	-1862.82499152	Eh
Kinetic Energy	928.51120339	Eh
Virial Ratio	2.00624934

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.69983	4.29040	-1.40943
y	20.73646	-19.44962	1.28685
z	-4.78140	1.86235	-2.91905
μ [Debye]			8.86476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31378813	Eh
Dispersion correction	-0.01152829	Eh
Final Single Point Energy	-934.23021998	Eh
CPCM Dielectric	-0.08519627	Eh
Nuclear Repulsion	928.56135083	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF110_orca
B	0.565747	-1.863567	0.410984
F	-0.484873	-2.474703	1.082325
F	1.599627	-2.757003	0.173505
F	0.096884	-1.350389	-0.814107
O	1.104861	-0.767782	1.270939
H	2.013245	-0.385645	0.960229
H	0.449371	0.052498	1.452344
H	-2.903258	-0.114060	0.668730
H	0.226219	1.070787	-1.264694
O	-0.387581	1.166515	1.611057
H	-1.306778	0.799407	1.648549
O	3.316672	0.188008	0.522458
H	3.141652	1.058462	0.082958
H	-0.302461	1.579596	0.721746
H	3.661677	-0.383530	-0.172515
O	-2.818521	0.018385	1.634178
H	-2.604412	-0.856216	1.975479
O	0.086021	1.975478	-0.962540
H	-0.767208	2.241537	-1.383155
O	-2.780408	-0.236971	-1.118155
H	-3.388059	-0.861643	-1.530002
H	-1.906996	-0.638788	-1.204911
O	2.790367	2.567661	-0.612569
H	1.838449	2.492999	-0.808320
H	2.834588	3.183783	0.126017
O	-2.360186	2.395677	-2.016568
H	-2.265876	2.376430	-2.974656
H	-2.636320	1.490954	-1.781677

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.493624
B1	F3	1.386915
B1	F4	1.408557
B1	F2	1.388520
O5	H7	1.065568
O5	H6	1.033311
H8	O16	0.978168
H9	O18	0.964063
O10	H11	0.990503
O10	H14	0.984254
O12	H13	0.990698
O12	H15	0.963676
O16	H17	0.962941
O18	H19	0.987777
O20	H22	0.965314
O20	H21	0.963884
O23	H24	0.974700
O23	H25	0.962845
O26	H27	0.962911
O26	H28	0.974652

Solvation input


CPCM Dielectric	-0.08519534Eh
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	-934.31377569	Eh
Nuclear Repulsion	928.56135083	Eh
Electronic Energy	-1862.87512652	Eh
One Electron Energy	-3144.52836566	Eh
Two Electron Energy	1281.65323915	Eh
Potential Energy	-1862.82442888	Eh
Kinetic Energy	928.51065319	Eh
Virial Ratio	2.00624993

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.69983	4.28960	-1.41024
y	20.73646	-19.45039	1.28607
z	-4.78140	1.86277	-2.91863
μ [Debye]			8.86396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31377569	Eh
Dispersion correction	-0.01152829	Eh
Final Single Point Energy	-934.23020754	Eh
CPCM Dielectric	-0.08519534	Eh
Nuclear Repulsion	928.56135083	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF110_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495831
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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 )

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