/7H2O/7H2O-BF3/water CONF106

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF106_orca
O	0.642243	1.813259	0.716415
H	1.498344	1.578476	1.263629
H	0.894651	1.739388	-0.295276
H	3.389088	1.873420	1.765737
O	3.332402	-0.981671	0.596861
H	2.445049	-1.389645	0.526742
O	-1.091649	-0.093188	1.110171
H	-0.053021	1.106652	0.899567
H	3.495750	-0.630065	-0.284933
H	-1.238435	-0.248662	2.050511
O	2.723283	1.208394	1.975058
H	3.015799	0.386529	1.497399
O	0.775822	-1.901875	0.245884
H	0.453236	-2.792726	0.417388
H	0.108797	-1.293939	0.631397
O	1.289018	1.601799	-1.688231
H	1.095098	0.661137	-1.947941
H	0.686604	2.139265	-2.215224
O	0.710414	-0.920044	-2.309173
H	0.731575	-1.355877	-1.430990
H	-0.227025	-0.862448	-2.522310
B	-2.327196	-0.210980	0.315622
F	-2.068992	0.334972	-0.944579
F	-2.694563	-1.555619	0.167549
F	-3.379284	0.479210	0.931188

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	H8	1.008082
O1	H2	1.042821
O1	H3	1.045316
H4	O11	0.964039
O5	H6	0.979160
O5	H9	0.963260
O7	H10	0.964343
O7	B22	1.473689
O11	H12	0.994578
O13	H14	0.962856
O13	H15	0.981391
O16	H17	0.994937
O16	H18	0.964103
O19	H20	0.980614
O19	H21	0.963087
B22	F24	1.401763
B22	F23	1.397440
B22	F25	1.400776

Solvation input


CPCM Dielectric	-0.08335411Eh
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	-858.02464404	Eh
Nuclear Repulsion	797.06187629	Eh
Electronic Energy	-1655.08652033	Eh
One Electron Energy	-2777.09526742	Eh
Two Electron Energy	1122.00874709	Eh
Potential Energy	-1710.73889980	Eh
Kinetic Energy	852.71425576	Eh
Virial Ratio	2.00622763

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.18364	-22.64328	3.54036
y	1.90358	-1.44905	0.45453
z	-0.89129	0.93273	0.04145
μ [Debye]			9.07336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02464404	Eh
Dispersion correction	-0.01019477	Eh
Final Single Point Energy	-857.94993133	Eh
CPCM Dielectric	-0.08335411	Eh
Nuclear Repulsion	797.06187629	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF106_orca
O	0.641719	1.814534	0.715759
H	1.496260	1.578659	1.264759
H	0.897107	1.741531	-0.295074
H	3.390088	1.873011	1.769133
O	3.330677	-0.981300	0.599342
H	2.444728	-1.391460	0.523816
O	-1.090553	-0.091939	1.108730
H	-0.054306	1.108030	0.895936
H	3.498484	-0.629868	-0.281794
H	-1.235111	-0.245784	2.049693
O	2.721943	1.209486	1.975738
H	3.014211	0.387069	1.498974
O	0.776224	-1.902332	0.244176
H	0.450892	-2.792388	0.414268
H	0.111103	-1.292923	0.630728
O	1.290411	1.599276	-1.687642
H	1.089774	0.660573	-1.948803
H	0.697354	2.142463	-2.219287
O	0.708390	-0.920743	-2.310526
H	0.729559	-1.356856	-1.432461
H	-0.228972	-0.860166	-2.522101
B	-2.327537	-0.212846	0.317217
F	-2.073603	0.332125	-0.945155
F	-2.692215	-1.559039	0.172403
F	-3.379622	0.476652	0.934548

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	H8	1.007999
O1	H2	1.042726
O1	H3	1.045149
H4	O11	0.964038
O5	H6	0.979204
O5	H9	0.963361
O7	H10	0.964353
O7	B22	1.473513
O11	H12	0.994532
O13	H14	0.962794
O13	H15	0.981421
O16	H17	0.994798
O16	H18	0.964062
O19	H20	0.980633
O19	H21	0.962850
B22	F24	1.402211
B22	F23	1.398234
B22	F25	1.401209

Solvation input


CPCM Dielectric	-0.08330740Eh
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	-858.02463085	Eh
Nuclear Repulsion	796.97238041	Eh
Electronic Energy	-1654.99701126	Eh
One Electron Energy	-2776.92331493	Eh
Two Electron Energy	1121.92630367	Eh
Potential Energy	-1710.73738660	Eh
Kinetic Energy	852.71275575	Eh
Virial Ratio	2.00622938

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.19613	-22.64543	3.55071
y	1.93155	-1.46476	0.46679
z	-0.91361	0.94699	0.03338
μ [Debye]			9.10323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02463085	Eh
Dispersion correction	-0.01019206	Eh
Final Single Point Energy	-857.94993847	Eh
CPCM Dielectric	-0.0833074	Eh
Nuclear Repulsion	796.97238041	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF106_orca
O	0.641719	1.814534	0.715759
H	1.496260	1.578659	1.264759
H	0.897107	1.741531	-0.295074
H	3.390088	1.873011	1.769133
O	3.330677	-0.981300	0.599342
H	2.444728	-1.391460	0.523816
O	-1.090553	-0.091939	1.108730
H	-0.054306	1.108030	0.895936
H	3.498484	-0.629868	-0.281794
H	-1.235111	-0.245784	2.049693
O	2.721943	1.209486	1.975738
H	3.014211	0.387069	1.498974
O	0.776224	-1.902332	0.244176
H	0.450892	-2.792388	0.414268
H	0.111103	-1.292923	0.630728
O	1.290411	1.599276	-1.687642
H	1.089774	0.660573	-1.948803
H	0.697354	2.142463	-2.219287
O	0.708390	-0.920743	-2.310526
H	0.729559	-1.356856	-1.432461
H	-0.228972	-0.860166	-2.522101
B	-2.327537	-0.212846	0.317217
F	-2.073603	0.332125	-0.945155
F	-2.692215	-1.559039	0.172403
F	-3.379622	0.476652	0.934548

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	H8	1.007999
O1	H2	1.042726
O1	H3	1.045149
H4	O11	0.964038
O5	H6	0.979204
O5	H9	0.963361
O7	H10	0.964353
O7	B22	1.473513
O11	H12	0.994532
O13	H14	0.962794
O13	H15	0.981421
O16	H17	0.994798
O16	H18	0.964062
O19	H20	0.980633
O19	H21	0.962850
B22	F24	1.402211
B22	F23	1.398234
B22	F25	1.401209

Solvation input


CPCM Dielectric	-0.08330818Eh
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	-858.02463083	Eh
Nuclear Repulsion	796.97238041	Eh
Electronic Energy	-1654.99701124	Eh
One Electron Energy	-2776.92347379	Eh
Two Electron Energy	1121.92646255	Eh
Potential Energy	-1710.73744713	Eh
Kinetic Energy	852.71281630	Eh
Virial Ratio	2.00622931

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.19613	-22.64553	3.55060
y	1.93155	-1.46475	0.46680
z	-0.91361	0.94702	0.03341
μ [Debye]			9.10296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02463083	Eh
Dispersion correction	-0.01019206	Eh
Final Single Point Energy	-857.94993845	Eh
CPCM Dielectric	-0.08330818	Eh
Nuclear Repulsion	796.97238041	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF106_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496317
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 )

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