/8H2O/8h2O-BF3/water CONF50

Title:	/8H2O/8h2O-BF3/water CONF50_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495937
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 )

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF50_orca
B	0.489960	-1.793861	-0.148407
F	-0.690508	-1.458132	-0.808967
F	0.597653	-3.173613	-0.053612
F	1.588437	-1.265225	-0.821398
O	0.477634	-1.227398	1.245094
H	0.983903	-0.311154	1.388553
H	-0.462622	-1.143248	1.651208
H	0.661424	0.920534	-1.785478
H	-2.389600	-0.049341	-2.264175
O	-1.870937	-0.975019	2.179097
H	-2.365497	-1.738867	1.855961
O	1.605528	0.943979	1.644756
H	0.920016	1.595745	1.372213
H	-2.222250	-0.208894	1.665161
H	2.329709	1.076515	0.993388
O	0.150980	1.724554	-1.932273
H	-0.768015	1.410610	-2.088786
O	-2.467297	0.898385	-2.116081
H	-2.648473	0.974398	-1.160478
O	-0.321958	2.517909	0.583078
H	-0.101585	2.315024	-0.362198
H	-0.302781	3.477474	0.663471
O	3.424893	1.453346	-0.331288
H	3.513281	0.603924	-0.775545
H	2.826464	1.952818	-0.896724
O	-2.652441	1.141032	0.687229
H	-3.379297	1.656508	1.053912
H	-1.862676	1.727989	0.725394

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	F3	1.387191
B1	F4	1.392489
B1	O5	1.504286
B1	F2	1.393757
O5	H6	1.056594
O5	H7	1.027663
H8	O16	0.963613
H9	O18	0.962369
O10	H14	0.987167
O10	H11	0.965645
O12	H15	0.982998
O12	H13	0.984381
O16	H17	0.983671
O18	H19	0.975592
O20	H21	0.991601
O20	H22	0.963118
O23	H25	0.962968
O23	H24	0.962650
O26	H28	0.984735
O26	H27	0.963583

Solvation input


CPCM Dielectric	-0.08386272Eh
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	-934.31437299	Eh
Nuclear Repulsion	946.63668818	Eh
Electronic Energy	-1880.95106117	Eh
One Electron Energy	-3180.91011662	Eh
Two Electron Energy	1299.95905545	Eh
Potential Energy	-1862.82616264	Eh
Kinetic Energy	928.51178965	Eh
Virial Ratio	2.00624934

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.82920	4.80766	-2.02154
y	21.02858	-17.83415	3.19443
z	3.62198	-3.28040	0.34158
μ [Debye]			9.64801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31437299	Eh
Dispersion correction	-0.01182026	Eh
Final Single Point Energy	-934.23122692	Eh
CPCM Dielectric	-0.08386272	Eh
Nuclear Repulsion	946.63668818	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF50_orca
B	0.488759	-1.792384	-0.151291
F	-0.691135	-1.454235	-0.810649
F	0.593563	-3.173215	-0.061387
F	1.588406	-1.265097	-0.823208
O	0.477985	-1.226934	1.242249
H	0.983366	-0.310069	1.389734
H	-0.462454	-1.145024	1.648750
H	0.669451	0.934298	-1.788289
H	-2.384974	-0.054883	-2.263286
O	-1.868042	-0.971550	2.181366
H	-2.366204	-1.735579	1.868334
O	1.603061	0.945830	1.647968
H	0.917564	1.597136	1.373924
H	-2.221484	-0.208541	1.664297
H	2.326011	1.077564	0.993395
O	0.145421	1.729693	-1.931501
H	-0.768880	1.401075	-2.083237
O	-2.467602	0.892814	-2.117966
H	-2.648312	0.970869	-1.162111
O	-0.323841	2.518092	0.584694
H	-0.099946	2.314607	-0.359389
H	-0.306220	3.477698	0.664129
O	3.426760	1.445625	-0.329256
H	3.510648	0.599467	-0.780753
H	2.836528	1.954117	-0.895965
O	-2.652944	1.140981	0.685398
H	-3.379299	1.657191	1.050722
H	-1.862246	1.726441	0.726458

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	F3	1.387718
B1	F4	1.392382
B1	O5	1.503929
B1	F2	1.393287
O5	H6	1.057262
O5	H7	1.027802
H8	O16	0.963208
H9	O18	0.962328
O10	H14	0.987150
O10	H11	0.964310
O12	H15	0.984112
O12	H13	0.984482
O16	H17	0.983341
O18	H19	0.975914
O20	H21	0.991377
O20	H22	0.963049
O23	H25	0.963378
O23	H24	0.962741
O26	H28	0.984709
O26	H27	0.963081

Solvation input


CPCM Dielectric	-0.08412498Eh
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	-934.31445126	Eh
Nuclear Repulsion	946.66740085	Eh
Electronic Energy	-1880.98185210	Eh
One Electron Energy	-3180.97554932	Eh
Two Electron Energy	1299.99369721	Eh
Potential Energy	-1862.82896152	Eh
Kinetic Energy	928.51451026	Eh
Virial Ratio	2.00624647

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.80322	4.80380	-1.99942
y	21.01658	-17.82005	3.19652
z	3.65471	-3.30497	0.34973
μ [Debye]			9.62458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31445126	Eh
Dispersion correction	-0.01181917	Eh
Final Single Point Energy	-934.23132545	Eh
CPCM Dielectric	-0.08412498	Eh
Nuclear Repulsion	946.66740085	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF50_orca
B	0.482784	-1.788229	-0.160548
F	-0.697208	-1.443714	-0.814482
F	0.578486	-3.171673	-0.078517
F	1.585122	-1.267439	-0.832900
O	0.479174	-1.224767	1.232710
H	0.981668	-0.305637	1.386257
H	-0.459937	-1.146187	1.643669
H	0.683475	0.961140	-1.792873
H	-2.369288	-0.076187	-2.259873
O	-1.858500	-0.963219	2.189801
H	-2.369094	-1.726773	1.900423
O	1.599163	0.948362	1.653741
H	0.914545	1.600447	1.377864
H	-2.216502	-0.204643	1.669391
H	2.319013	1.077343	0.992532
O	0.140040	1.744722	-1.925576
H	-0.768152	1.398953	-2.076273
O	-2.459208	0.871670	-2.120379
H	-2.646169	0.954282	-1.165582
O	-0.327135	2.518662	0.591307
H	-0.111823	2.320855	-0.355822
H	-0.316145	3.478081	0.673625
O	3.431968	1.426483	-0.323480
H	3.501811	0.586670	-0.790155
H	2.863278	1.957364	-0.893620
O	-2.653268	1.138379	0.680468
H	-3.380854	1.655984	1.039833
H	-1.863316	1.725036	0.721693

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	F3	1.389174
B1	F4	1.392275
B1	O5	1.502887
B1	F2	1.392373
O5	H6	1.058715
O5	H7	1.028101
H8	O16	0.962773
H9	O18	0.962277
O10	H14	0.987132
O10	H11	0.963048
O12	H15	0.985909
O12	H13	0.984898
O16	H17	0.983401
O18	H19	0.976430
O20	H21	0.991232
O20	H22	0.963007
O23	H25	0.964522
O23	H24	0.963301
O26	H28	0.984830
O26	H27	0.962517

Solvation input


CPCM Dielectric	-0.08440568Eh
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	-934.31450414	Eh
Nuclear Repulsion	946.93884632	Eh
Electronic Energy	-1881.25335046	Eh
One Electron Energy	-3181.56494142	Eh
Two Electron Energy	1300.31159096	Eh
Potential Energy	-1862.82808085	Eh
Kinetic Energy	928.51357671	Eh
Virial Ratio	2.00624754

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.74024	4.75365	-1.98659
y	21.00446	-17.77903	3.22543
z	3.73551	-3.38263	0.35288
μ [Debye]			9.67035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31450414	Eh
Dispersion correction	-0.0118188	Eh
Final Single Point Energy	-934.23135564	Eh
CPCM Dielectric	-0.08440568	Eh
Nuclear Repulsion	946.93884632	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF50_orca
B	0.478924	-1.787848	-0.163477
F	-0.701753	-1.440742	-0.814918
F	0.570717	-3.171703	-0.080295
F	1.581664	-1.270970	-0.838264
O	0.479444	-1.224655	1.229592
H	0.982585	-0.305571	1.382914
H	-0.458197	-1.144795	1.643606
H	0.686523	0.972148	-1.794064
H	-2.361311	-0.083299	-2.259718
O	-1.854822	-0.959908	2.193775
H	-2.368149	-1.724955	1.911516
O	1.598215	0.948049	1.651332
H	0.913666	1.601059	1.376722
H	-2.214633	-0.203673	1.671382
H	2.318684	1.077627	0.991448
O	0.137944	1.752749	-1.923854
H	-0.768114	1.402383	-2.077223
O	-2.455788	0.864274	-2.121117
H	-2.643032	0.946822	-1.166568
O	-0.330220	2.519877	0.593803
H	-0.107864	2.322799	-0.352196
H	-0.320585	3.479244	0.677233
O	3.434126	1.423203	-0.322373
H	3.498178	0.582606	-0.788117
H	2.869200	1.957134	-0.892344
O	-2.653837	1.136401	0.678104
H	-3.383064	1.653690	1.035291
H	-1.864571	1.724004	0.721097

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	F3	1.389388
B1	F4	1.392313
B1	O5	1.502607
B1	F2	1.392428
O5	H6	1.058949
O5	H7	1.028084
H8	O16	0.962872
H9	O18	0.962305
O10	H14	0.987041
O10	H11	0.963572
O12	H15	0.985552
O12	H13	0.985109
O16	H17	0.983473
O18	H19	0.976237
O20	H21	0.991562
O20	H22	0.963036
O23	H25	0.963893
O23	H24	0.963132
O26	H28	0.984920
O26	H27	0.962779

Solvation input


CPCM Dielectric	-0.08445446Eh
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	-934.31451839	Eh
Nuclear Repulsion	946.97788663	Eh
Electronic Energy	-1881.29240503	Eh
One Electron Energy	-3181.64638959	Eh
Two Electron Energy	1300.35398457	Eh
Potential Energy	-1862.82604962	Eh
Kinetic Energy	928.51153123	Eh
Virial Ratio	2.00624977

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.69162	4.72384	-1.96778
y	21.00580	-17.77703	3.22877
z	3.76251	-3.40161	0.36090
μ [Debye]			9.65460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31451839	Eh
Dispersion correction	-0.01181862	Eh
Final Single Point Energy	-934.23137115	Eh
CPCM Dielectric	-0.08445446	Eh
Nuclear Repulsion	946.97788663	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF50_orca
B	0.478924	-1.787848	-0.163477
F	-0.701753	-1.440742	-0.814918
F	0.570717	-3.171703	-0.080295
F	1.581664	-1.270970	-0.838264
O	0.479444	-1.224655	1.229592
H	0.982585	-0.305571	1.382914
H	-0.458197	-1.144795	1.643606
H	0.686523	0.972148	-1.794064
H	-2.361311	-0.083299	-2.259718
O	-1.854822	-0.959908	2.193775
H	-2.368149	-1.724955	1.911516
O	1.598215	0.948049	1.651332
H	0.913666	1.601059	1.376722
H	-2.214633	-0.203673	1.671382
H	2.318684	1.077627	0.991448
O	0.137944	1.752749	-1.923854
H	-0.768114	1.402383	-2.077223
O	-2.455788	0.864274	-2.121117
H	-2.643032	0.946822	-1.166568
O	-0.330220	2.519877	0.593803
H	-0.107864	2.322799	-0.352196
H	-0.320585	3.479244	0.677233
O	3.434126	1.423203	-0.322373
H	3.498178	0.582606	-0.788117
H	2.869200	1.957134	-0.892344
O	-2.653837	1.136401	0.678104
H	-3.383064	1.653690	1.035291
H	-1.864571	1.724004	0.721097

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	F3	1.389388
B1	F4	1.392313
B1	O5	1.502607
B1	F2	1.392428
O5	H6	1.058949
O5	H7	1.028084
H8	O16	0.962872
H9	O18	0.962305
O10	H14	0.987041
O10	H11	0.963572
O12	H15	0.985552
O12	H13	0.985109
O16	H17	0.983473
O18	H19	0.976237
O20	H21	0.991562
O20	H22	0.963036
O23	H25	0.963893
O23	H24	0.963132
O26	H28	0.984920
O26	H27	0.962779

Solvation input


CPCM Dielectric	-0.08445561Eh
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	-934.31452798	Eh
Nuclear Repulsion	946.97788663	Eh
Electronic Energy	-1881.29241461	Eh
One Electron Energy	-3181.64707669	Eh
Two Electron Energy	1300.35466207	Eh
Potential Energy	-1862.82671202	Eh
Kinetic Energy	928.51218404	Eh
Virial Ratio	2.00624908

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.69162	4.72382	-1.96780
y	21.00580	-17.77693	3.22886
z	3.76251	-3.40165	0.36086
μ [Debye]			9.65482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31452798	Eh
Dispersion correction	-0.01181862	Eh
Final Single Point Energy	-934.23138073	Eh
CPCM Dielectric	-0.08445561	Eh
Nuclear Repulsion	946.97788663	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