/8H2O/8h2O-BF3/water CONF78

Title:	/8H2O/8h2O-BF3/water CONF78_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495953
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF78_orca
B	1.566302	0.952781	-0.132409
F	2.127555	2.221418	-0.052706
F	0.303343	1.035126	-0.720630
F	2.379069	0.093280	-0.865336
O	1.467441	0.414168	1.262808
H	0.829234	0.942032	1.889778
H	1.304429	-0.610401	1.379574
H	0.837474	-1.641926	-2.116483
H	-1.320739	-0.906209	-2.517313
O	1.108405	-2.023951	1.618071
H	1.845055	-2.490245	1.206757
O	-0.086801	1.704753	2.741131
H	-0.919576	1.813781	2.206368
H	0.295639	-2.321617	1.119693
H	0.280597	2.592700	2.823403
O	0.022734	-2.123832	-2.297193
H	0.239337	-2.724880	-3.018122
O	-2.035695	-0.241451	-2.485124
H	-1.571393	0.601786	-2.506402
O	-2.272717	1.944824	1.261362
H	-2.429409	1.058715	0.865977
H	-1.982125	2.488323	0.521012
O	-1.018645	-2.765222	0.255077
H	-0.666214	-2.700995	-0.650017
H	-1.638415	-2.010840	0.310700
O	-2.671830	-0.510522	0.123937
H	-2.494638	-0.382452	-0.840783
H	-3.601566	-0.756594	0.180363

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	F4	1.391587
B1	O5	1.498836
B1	F2	1.389531
B1	F3	1.395654
O5	H6	1.038768
O5	H7	1.044006
H8	O16	0.963686
H9	O18	0.976781
O10	H11	0.963983
O10	H14	0.998786
O12	H13	0.995677
O12	H15	0.964469
O16	H17	0.963283
O18	H19	0.962849
O20	H22	0.963303
O20	H21	0.982889
O23	H25	0.977906
O23	H24	0.973410
O26	H28	0.963402
O26	H27	0.989183

Solvation input


CPCM Dielectric	-0.07999988Eh
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	-934.31181951	Eh
Nuclear Repulsion	936.02730377	Eh
Electronic Energy	-1870.33912328	Eh
One Electron Energy	-3160.62973165	Eh
Two Electron Energy	1290.29060837	Eh
Potential Energy	-1862.83544840	Eh
Kinetic Energy	928.52362889	Eh
Virial Ratio	2.00623376

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.55116	15.37303	-1.17813
y	-10.99460	9.68675	-1.30785
z	2.02034	-3.84835	-1.82801
μ [Debye]			6.45041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31181951	Eh
Dispersion correction	-0.01119272	Eh
Final Single Point Energy	-934.23089196	Eh
CPCM Dielectric	-0.07999988	Eh
Nuclear Repulsion	936.02730377	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF78_orca
B	1.566860	0.954222	-0.131954
F	2.131616	2.220782	-0.051003
F	0.304330	1.040850	-0.719387
F	2.376201	0.093106	-0.865600
O	1.467685	0.414749	1.262365
H	0.828998	0.942232	1.889129
H	1.304221	-0.610031	1.378349
H	0.837371	-1.645128	-2.116575
H	-1.323902	-0.909320	-2.518073
O	1.109491	-2.024041	1.616910
H	1.845259	-2.488803	1.202513
O	-0.085595	1.705070	2.742014
H	-0.922990	1.806482	2.212907
H	0.295519	-2.321171	1.120212
H	0.276395	2.595121	2.818695
O	0.021811	-2.124713	-2.297737
H	0.237674	-2.727168	-3.017274
O	-2.034399	-0.240156	-2.484706
H	-1.565181	0.600034	-2.505858
O	-2.271825	1.945148	1.262067
H	-2.430798	1.060874	0.863747
H	-1.983692	2.490892	0.523436
O	-1.018730	-2.764946	0.255341
H	-0.667901	-2.702685	-0.650627
H	-1.636685	-2.009337	0.312032
O	-2.670880	-0.509779	0.123524
H	-2.493837	-0.383254	-0.841281
H	-3.600176	-0.756472	0.180324

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	F4	1.390967
B1	O5	1.498330
B1	F2	1.389128
B1	F3	1.395193
O5	H6	1.038746
O5	H7	1.044197
H8	O16	0.963307
H9	O18	0.976576
O10	H11	0.963890
O10	H14	0.998772
O12	H13	0.995725
O12	H15	0.963902
O16	H17	0.962955
O18	H19	0.962565
O20	H22	0.962514
O20	H21	0.982788
O23	H25	0.977766
O23	H24	0.973517
O26	H28	0.963159
O26	H27	0.989041

Solvation input


CPCM Dielectric	-0.07993421Eh
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	-934.31186133	Eh
Nuclear Repulsion	936.05109770	Eh
Electronic Energy	-1870.36295903	Eh
One Electron Energy	-3160.67773771	Eh
Two Electron Energy	1290.31477868	Eh
Potential Energy	-1862.84711482	Eh
Kinetic Energy	928.53525349	Eh
Virial Ratio	2.00622120

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.56676	15.37455	-1.19221
y	-11.01628	9.69537	-1.32091
z	2.01219	-3.84439	-1.83220
μ [Debye]			6.49186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31186133	Eh
Dispersion correction	-0.01119169	Eh
Final Single Point Energy	-934.23092284	Eh
CPCM Dielectric	-0.07993421	Eh
Nuclear Repulsion	936.0510977	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF78_orca
B	1.567401	0.955684	-0.131749
F	2.132930	2.221699	-0.049937
F	0.305259	1.043755	-0.719398
F	2.376067	0.094697	-0.865846
O	1.467498	0.415403	1.262095
H	0.827955	0.942043	1.888688
H	1.304749	-0.609628	1.377367
H	0.836554	-1.647754	-2.116972
H	-1.322095	-0.909423	-2.517886
O	1.109725	-2.023793	1.615763
H	1.845574	-2.488064	1.200976
O	-0.087842	1.703698	2.741672
H	-0.921442	1.812049	2.208467
H	0.295824	-2.321260	1.119191
H	0.277882	2.591590	2.823656
O	0.020958	-2.127358	-2.297594
H	0.236303	-2.729734	-3.017247
O	-2.033121	-0.241028	-2.484559
H	-1.564597	0.599499	-2.505561
O	-2.274147	1.945015	1.262988
H	-2.429757	1.059913	0.865379
H	-1.986603	2.490977	0.524466
O	-1.019426	-2.765080	0.255972
H	-0.668572	-2.703679	-0.650029
H	-1.637369	-2.009508	0.312286
O	-2.670445	-0.509491	0.123295
H	-2.492604	-0.381829	-0.841197
H	-3.599834	-0.755831	0.179204

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	F4	1.390733
B1	O5	1.498227
B1	F2	1.388996
B1	F3	1.395023
O5	H6	1.038741
O5	H7	1.044253
H8	O16	0.963245
H9	O18	0.976433
O10	H11	0.963883
O10	H14	0.998752
O12	H13	0.995458
O12	H15	0.963757
O16	H17	0.962876
O18	H19	0.962518
O20	H22	0.962378
O20	H21	0.982707
O23	H25	0.977708
O23	H24	0.973502
O26	H28	0.963106
O26	H27	0.989025

Solvation input


CPCM Dielectric	-0.08004989Eh
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	-934.31182345	Eh
Nuclear Repulsion	935.98706430	Eh
Electronic Energy	-1870.29888774	Eh
One Electron Energy	-3160.54301349	Eh
Two Electron Energy	1290.24412575	Eh
Potential Energy	-1862.84838316	Eh
Kinetic Energy	928.53655971	Eh
Virial Ratio	2.00621975

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.56639	15.38193	-1.18446
y	-11.02805	9.70855	-1.31950
z	2.00968	-3.84346	-1.83378
μ [Debye]			6.48371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31182345	Eh
Dispersion correction	-0.01118968	Eh
Final Single Point Energy	-934.2308902	Eh
CPCM Dielectric	-0.08004989	Eh
Nuclear Repulsion	935.9870643	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF78_orca
B	1.568150	0.957057	-0.131802
F	2.132906	2.223534	-0.049785
F	0.305953	1.044636	-0.719640
F	2.377654	0.097012	-0.866258
O	1.467793	0.416119	1.261988
H	0.828044	0.942147	1.888825
H	1.305566	-0.608994	1.376858
H	0.835443	-1.650495	-2.116947
H	-1.320083	-0.909261	-2.517787
O	1.109710	-2.023321	1.614311
H	1.845532	-2.488023	1.199832
O	-0.087668	1.703490	2.742400
H	-0.922917	1.808475	2.210990
H	0.295861	-2.321014	1.117765
H	0.276177	2.592804	2.820448
O	0.019822	-2.130365	-2.297696
H	0.235293	-2.732762	-3.017476
O	-2.031372	-0.241041	-2.484742
H	-1.562782	0.599623	-2.504822
O	-2.275011	1.944836	1.264748
H	-2.432027	1.060553	0.865835
H	-1.985174	2.491431	0.527106
O	-1.020537	-2.765236	0.256463
H	-0.669131	-2.703902	-0.649235
H	-1.639018	-2.009991	0.312011
O	-2.670068	-0.508466	0.122950
H	-2.491906	-0.381109	-0.841610
H	-3.599475	-0.755213	0.178727

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	F4	1.390827
B1	O5	1.498445
B1	F2	1.389115
B1	F3	1.395122
O5	H6	1.038705
O5	H7	1.044208
H8	O16	0.963423
H9	O18	0.976495
O10	H11	0.963937
O10	H14	0.998764
O12	H13	0.995520
O12	H15	0.964030
O16	H17	0.963013
O18	H19	0.962650
O20	H22	0.962750
O20	H21	0.982722
O23	H25	0.977752
O23	H24	0.973415
O26	H28	0.963220
O26	H27	0.989109

Solvation input


CPCM Dielectric	-0.08011029Eh
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	-934.31179633	Eh
Nuclear Repulsion	935.85529354	Eh
Electronic Energy	-1870.16708988	Eh
One Electron Energy	-3160.27803201	Eh
Two Electron Energy	1290.11094213	Eh
Potential Energy	-1862.84431702	Eh
Kinetic Energy	928.53252069	Eh
Virial Ratio	2.00622410

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.57365	15.38731	-1.18634
y	-11.04312	9.71896	-1.32416
z	2.00982	-3.84546	-1.83564
μ [Debye]			6.49546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31179633	Eh
Dispersion correction	-0.01118716	Eh
Final Single Point Energy	-934.23087818	Eh
CPCM Dielectric	-0.08011029	Eh
Nuclear Repulsion	935.85529354	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF78_orca
B	1.569472	0.960015	-0.131821
F	2.136612	2.225449	-0.048517
F	0.307187	1.050564	-0.719213
F	2.377488	0.099412	-0.867223
O	1.468085	0.417615	1.261522
H	0.828728	0.943435	1.888776
H	1.304839	-0.607366	1.375607
H	0.834425	-1.657222	-2.117031
H	-1.320247	-0.911975	-2.518105
O	1.111003	-2.022560	1.611087
H	1.845805	-2.486370	1.193726
O	-0.088606	1.702245	2.743171
H	-0.924541	1.806727	2.212667
H	0.295716	-2.320152	1.116770
H	0.273717	2.592311	2.821850
O	0.017691	-2.135193	-2.298105
H	0.232329	-2.739059	-3.017028
O	-2.027728	-0.239516	-2.484414
H	-1.554235	0.598508	-2.504166
O	-2.276967	1.944337	1.267462
H	-2.432844	1.060281	0.867468
H	-1.989541	2.492943	0.530128
O	-1.021972	-2.765400	0.257361
H	-0.672221	-2.705777	-0.649067
H	-1.638905	-2.008849	0.313226
O	-2.669375	-0.507211	0.122185
H	-2.490437	-0.380685	-0.842407
H	-3.598852	-0.754008	0.177517

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	F4	1.390807
B1	O5	1.498627
B1	F2	1.389212
B1	F3	1.395203
O5	H6	1.038610
O5	H7	1.044151
H8	O16	0.963482
H9	O18	0.976660
O10	H11	0.963973
O10	H14	0.998801
O12	H13	0.995559
O12	H15	0.964202
O16	H17	0.963106
O18	H19	0.962741
O20	H22	0.962935
O20	H21	0.982776
O23	H25	0.977802
O23	H24	0.973392
O26	H28	0.963275
O26	H27	0.989174

Solvation input


CPCM Dielectric	-0.08017916Eh
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	-934.31179258	Eh
Nuclear Repulsion	935.65612701	Eh
Electronic Energy	-1869.96791959	Eh
One Electron Energy	-3159.88160362	Eh
Two Electron Energy	1289.91368402	Eh
Potential Energy	-1862.84210380	Eh
Kinetic Energy	928.53031122	Eh
Virial Ratio	2.00622649

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.58935	15.39729	-1.19207
y	-11.07596	9.74060	-1.33536
z	2.00802	-3.84596	-1.83793
μ [Debye]			6.52118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31179258	Eh
Dispersion correction	-0.01118258	Eh
Final Single Point Energy	-934.23089483	Eh
CPCM Dielectric	-0.08017916	Eh
Nuclear Repulsion	935.65612701	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF78_orca
B	1.569472	0.960015	-0.131821
F	2.136612	2.225449	-0.048517
F	0.307187	1.050564	-0.719213
F	2.377488	0.099412	-0.867223
O	1.468085	0.417615	1.261522
H	0.828728	0.943435	1.888776
H	1.304839	-0.607366	1.375607
H	0.834425	-1.657222	-2.117031
H	-1.320247	-0.911975	-2.518105
O	1.111003	-2.022560	1.611087
H	1.845805	-2.486370	1.193726
O	-0.088606	1.702245	2.743171
H	-0.924541	1.806727	2.212667
H	0.295716	-2.320152	1.116770
H	0.273717	2.592311	2.821850
O	0.017691	-2.135193	-2.298105
H	0.232329	-2.739059	-3.017028
O	-2.027728	-0.239516	-2.484414
H	-1.554235	0.598508	-2.504166
O	-2.276967	1.944337	1.267462
H	-2.432844	1.060281	0.867468
H	-1.989541	2.492943	0.530128
O	-1.021972	-2.765400	0.257361
H	-0.672221	-2.705777	-0.649067
H	-1.638905	-2.008849	0.313226
O	-2.669375	-0.507211	0.122185
H	-2.490437	-0.380685	-0.842407
H	-3.598852	-0.754008	0.177517

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	F4	1.390807
B1	O5	1.498627
B1	F2	1.389212
B1	F3	1.395203
O5	H6	1.038610
O5	H7	1.044151
H8	O16	0.963482
H9	O18	0.976660
O10	H11	0.963973
O10	H14	0.998801
O12	H13	0.995559
O12	H15	0.964202
O16	H17	0.963106
O18	H19	0.962741
O20	H22	0.962935
O20	H21	0.982776
O23	H25	0.977802
O23	H24	0.973392
O26	H28	0.963275
O26	H27	0.989174

Solvation input


CPCM Dielectric	-0.08018035Eh
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	-934.31182066	Eh
Nuclear Repulsion	935.65612701	Eh
Electronic Energy	-1869.96794767	Eh
One Electron Energy	-3159.88150256	Eh
Two Electron Energy	1289.91355489	Eh
Potential Energy	-1862.84233606	Eh
Kinetic Energy	928.53051541	Eh
Virial Ratio	2.00622630

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.58935	15.39737	-1.19198
y	-11.07596	9.74055	-1.33541
z	2.00802	-3.84630	-1.83827
μ [Debye]			6.52177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31182066	Eh
Dispersion correction	-0.01118258	Eh
Final Single Point Energy	-934.23092291	Eh
CPCM Dielectric	-0.08018035	Eh
Nuclear Repulsion	935.65612701	Eh

Report data

This HTML file

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

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