/7H2O/7H2O-BF3/water CONF99

Title:	/7H2O/7H2O-BF3/water CONF99_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496511
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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]

25
/7H2O/7H2O-BF3/water CONF99_orca
O	0.941062	0.621694	1.817692
H	0.957615	-0.371720	2.111212
H	1.757420	0.779229	1.177489
H	-0.700521	2.259054	-0.719731
O	1.220634	-2.701282	-0.095642
H	0.626985	-2.080333	-0.536049
O	-1.207551	0.905249	0.395594
H	0.099543	0.746216	1.272310
H	0.785199	-3.555371	-0.186918
H	-1.865893	1.301547	0.979393
O	-0.346646	2.890033	-1.375415
H	-0.964666	2.841823	-2.112016
O	0.963999	-1.822318	2.430358
H	0.058766	-2.042724	2.681055
H	1.078423	-2.222607	1.531782
O	2.867092	0.964659	0.279797
H	2.478006	1.101794	-0.628629
H	3.304214	1.794360	0.502859
O	1.742513	1.315155	-2.086383
H	1.313072	0.472419	-2.267671
H	0.995646	1.923900	-1.875952
B	-1.728073	-0.277719	-0.300742
F	-2.898840	0.031733	-0.994791
F	-0.747120	-0.703540	-1.223503
F	-1.976620	-1.326218	0.594190

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.049341
O1	H2	1.036002
O1	H8	1.010496
H4	O11	0.976362
O5	H9	0.963018
O5	H6	0.965378
O7	H10	0.965032
O7	B22	1.468074
O11	H12	0.962733
O13	H15	0.990335
O13	H14	0.964818
O16	H17	0.997713
O16	H18	0.963969
O19	H21	0.986236
O19	H20	0.963062
B22	F25	1.400724
B22	F24	1.412473
B22	F23	1.395765

Solvation input


CPCM Dielectric	-0.07364187Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02277651	Eh
Nuclear Repulsion	805.10526993	Eh
Electronic Energy	-1663.12804643	Eh
One Electron Energy	-2793.26969147	Eh
Two Electron Energy	1130.14164504	Eh
Potential Energy	-1710.72971452	Eh
Kinetic Energy	852.70693801	Eh
Virial Ratio	2.00623407

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.74838	-16.21250	0.53588
y	5.01983	-4.74282	0.27701
z	4.07791	-2.99643	1.08148
μ [Debye]			3.14763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02277651	Eh
Dispersion correction	-0.00998464	Eh
Final Single Point Energy	-857.94942439	Eh
CPCM Dielectric	-0.07364187	Eh
Nuclear Repulsion	805.10526993	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF99_orca
O	0.944339	0.622397	1.816400
H	0.957023	-0.370250	2.112022
H	1.762188	0.777685	1.177006
H	-0.703211	2.255979	-0.720355
O	1.221722	-2.701585	-0.095141
H	0.634042	-2.078123	-0.540885
O	-1.207752	0.899754	0.397580
H	0.103567	0.747030	1.269001
H	0.777426	-3.551659	-0.179599
H	-1.866911	1.296003	0.980394
O	-0.346205	2.889230	-1.371992
H	-0.965916	2.848085	-2.107489
O	0.965978	-1.821450	2.430564
H	0.063386	-2.041988	2.688981
H	1.073138	-2.221720	1.531462
O	2.869891	0.966325	0.277398
H	2.479745	1.102266	-0.630641
H	3.303574	1.798079	0.499302
O	1.741742	1.311830	-2.088621
H	1.307198	0.468928	-2.256760
H	1.000182	1.925331	-1.874461
B	-1.729992	-0.279412	-0.304010
F	-2.898709	0.034955	-1.000486
F	-0.745309	-0.701668	-1.223626
F	-1.987012	-1.330804	0.584162

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.049674
O1	H2	1.035809
O1	H8	1.010978
H4	O11	0.976264
O5	H9	0.962890
O5	H6	0.965795
O7	H10	0.964975
O7	B22	1.468127
O11	H12	0.962648
O13	H15	0.989992
O13	H14	0.964411
O16	H17	0.997611
O16	H18	0.963918
O19	H21	0.985981
O19	H20	0.963111
B22	F25	1.400119
B22	F24	1.411947
B22	F23	1.396354

Solvation input


CPCM Dielectric	-0.07383409Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02281703	Eh
Nuclear Repulsion	804.92996135	Eh
Electronic Energy	-1662.95277837	Eh
One Electron Energy	-2792.90669042	Eh
Two Electron Energy	1129.95391205	Eh
Potential Energy	-1710.73055953	Eh
Kinetic Energy	852.70774250	Eh
Virial Ratio	2.00623317

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.76140	-16.22974	0.53167
y	5.03348	-4.74364	0.28985
z	4.12847	-3.02257	1.10591
μ [Debye]			3.20479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02281703	Eh
Dispersion correction	-0.00998258	Eh
Final Single Point Energy	-857.94950701	Eh
CPCM Dielectric	-0.07383409	Eh
Nuclear Repulsion	804.92996135	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF99_orca
O	0.954020	0.624952	1.809930
H	0.974274	-0.365142	2.111111
H	1.767078	0.785782	1.164606
H	-0.702363	2.250986	-0.713903
O	1.222250	-2.702389	-0.090816
H	0.653649	-2.070767	-0.551626
O	-1.209348	0.880134	0.400883
H	0.107874	0.737196	1.265811
H	0.749966	-3.539781	-0.155605
H	-1.869378	1.276308	0.982557
O	-0.342403	2.891766	-1.356132
H	-0.968217	2.866555	-2.087335
O	0.972213	-1.816903	2.434966
H	0.074673	-2.038511	2.707373
H	1.069876	-2.215796	1.534774
O	2.880551	0.973167	0.272982
H	2.490471	1.102498	-0.635613
H	3.303599	1.811773	0.490133
O	1.737588	1.300526	-2.090861
H	1.296149	0.454028	-2.224447
H	1.003491	1.920751	-1.875161
B	-1.739547	-0.284845	-0.319018
F	-2.901387	0.048602	-1.022432
F	-0.747522	-0.700608	-1.231434
F	-2.024108	-1.344171	0.549063

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.050415
O1	H2	1.035088
O1	H8	1.012239
H4	O11	0.976027
O5	H9	0.963574
O5	H6	0.966747
O7	H10	0.964851
O7	B22	1.468518
O11	H12	0.962775
O13	H15	0.989444
O13	H14	0.963791
O16	H17	0.997213
O16	H18	0.964046
O19	H21	0.984939
O19	H20	0.963988
B22	F25	1.398825
B22	F24	1.410488
B22	F23	1.398517

Solvation input


CPCM Dielectric	-0.07450918Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02260392	Eh
Nuclear Repulsion	804.07338047	Eh
Electronic Energy	-1662.09598439	Eh
One Electron Energy	-2791.15135514	Eh
Two Electron Energy	1129.05537075	Eh
Potential Energy	-1710.72265880	Eh
Kinetic Energy	852.70005488	Eh
Virial Ratio	2.00624199

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.85567	-16.30562	0.55005
y	5.06796	-4.74961	0.31835
z	4.31551	-3.14783	1.16767
μ [Debye]			3.37912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02260392	Eh
Dispersion correction	-0.00997166	Eh
Final Single Point Energy	-857.94949646	Eh
CPCM Dielectric	-0.07450918	Eh
Nuclear Repulsion	804.07338047	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF99_orca
O	0.953292	0.625703	1.806819
H	0.968574	-0.363368	2.111139
H	1.772200	0.782357	1.167938
H	-0.698379	2.252072	-0.709889
O	1.221379	-2.702768	-0.090526
H	0.653637	-2.070133	-0.549572
O	-1.211123	0.877251	0.398499
H	0.111073	0.738531	1.257380
H	0.745868	-3.538126	-0.153480
H	-1.869544	1.273133	0.982227
O	-0.339620	2.893154	-1.352211
H	-0.966589	2.869372	-2.082444
O	0.975820	-1.815096	2.435010
H	0.078550	-2.038759	2.707187
H	1.075314	-2.213971	1.534963
O	2.882397	0.976567	0.273277
H	2.491480	1.104881	-0.635054
H	3.303144	1.816383	0.490519
O	1.736810	1.296953	-2.090262
H	1.295006	0.450961	-2.221908
H	1.002991	1.917515	-1.874885
B	-1.743070	-0.286316	-0.321923
F	-2.904334	0.049276	-1.025356
F	-0.753293	-0.705201	-1.235361
F	-2.028303	-1.344041	0.547626

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.050390
O1	H2	1.034942
O1	H8	1.011902
H4	O11	0.975844
O5	H9	0.963274
O5	H6	0.966065
O7	H10	0.964873
O7	B22	1.468286
O11	H12	0.962754
O13	H15	0.989487
O13	H14	0.963950
O16	H17	0.997169
O16	H18	0.964113
O19	H21	0.984873
O19	H20	0.963444
B22	F25	1.398662
B22	F24	1.410494
B22	F23	1.398561

Solvation input


CPCM Dielectric	-0.07463864Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02255069	Eh
Nuclear Repulsion	803.89286482	Eh
Electronic Energy	-1661.91541551	Eh
One Electron Energy	-2790.78326810	Eh
Two Electron Energy	1128.86785259	Eh
Potential Energy	-1710.72975075	Eh
Kinetic Energy	852.70720005	Eh
Virial Ratio	2.00623350

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.89208	-16.33172	0.56036
y	5.08099	-4.75949	0.32149
z	4.34526	-3.16567	1.17960
μ [Debye]			3.41852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02255069	Eh
Dispersion correction	-0.00996934	Eh
Final Single Point Energy	-857.94949695	Eh
CPCM Dielectric	-0.07463864	Eh
Nuclear Repulsion	803.89286482	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF99_orca
O	0.953292	0.625703	1.806819
H	0.968574	-0.363368	2.111139
H	1.772200	0.782357	1.167938
H	-0.698379	2.252072	-0.709889
O	1.221379	-2.702768	-0.090526
H	0.653637	-2.070133	-0.549572
O	-1.211123	0.877251	0.398499
H	0.111073	0.738531	1.257380
H	0.745868	-3.538126	-0.153480
H	-1.869544	1.273133	0.982227
O	-0.339620	2.893154	-1.352211
H	-0.966589	2.869372	-2.082444
O	0.975820	-1.815096	2.435010
H	0.078550	-2.038759	2.707187
H	1.075314	-2.213971	1.534963
O	2.882397	0.976567	0.273277
H	2.491480	1.104881	-0.635054
H	3.303144	1.816383	0.490519
O	1.736810	1.296953	-2.090262
H	1.295006	0.450961	-2.221908
H	1.002991	1.917515	-1.874885
B	-1.743070	-0.286316	-0.321923
F	-2.904334	0.049276	-1.025356
F	-0.753293	-0.705201	-1.235361
F	-2.028303	-1.344041	0.547626

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.050390
O1	H2	1.034942
O1	H8	1.011902
H4	O11	0.975844
O5	H9	0.963274
O5	H6	0.966065
O7	H10	0.964873
O7	B22	1.468286
O11	H12	0.962754
O13	H15	0.989487
O13	H14	0.963950
O16	H17	0.997169
O16	H18	0.964113
O19	H21	0.984873
O19	H20	0.963444
B22	F25	1.398662
B22	F24	1.410494
B22	F23	1.398561

Solvation input


CPCM Dielectric	-0.07463792Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02252417	Eh
Nuclear Repulsion	803.89286482	Eh
Electronic Energy	-1661.91538900	Eh
One Electron Energy	-2790.78174704	Eh
Two Electron Energy	1128.86635805	Eh
Potential Energy	-1710.72796482	Eh
Kinetic Energy	852.70544065	Eh
Virial Ratio	2.00623555

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.89208	-16.33166	0.56042
y	5.08099	-4.75949	0.32150
z	4.34526	-3.16570	1.17956
μ [Debye]			3.41851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02252417	Eh
Dispersion correction	-0.00996934	Eh
Final Single Point Energy	-857.94947043	Eh
CPCM Dielectric	-0.07463792	Eh
Nuclear Repulsion	803.89286482	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