/7H2O/7H2O-BF3/water CONF11

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF11_orca
O	0.711768	1.575026	1.146289
H	1.285927	0.761415	1.464317
H	1.133954	1.864606	0.240034
H	1.547208	-1.141082	1.978180
O	-0.354933	1.822163	-2.741225
H	-0.599963	0.955933	-2.386780
O	-1.618003	0.688800	0.564564
H	-0.216368	1.214398	0.934139
H	-1.026147	2.417081	-2.386470
H	-2.211504	0.795044	1.315605
O	2.147025	-0.388084	1.753197
H	2.484564	-0.583939	0.858341
O	0.424032	-2.379224	2.339501
H	0.082176	-2.145591	3.208112
H	-0.310213	-2.190770	1.737809
O	1.783137	2.122552	-1.065920
H	2.250124	1.273715	-1.186453
H	1.042916	2.087956	-1.714836
O	2.730739	-0.539747	-0.997790
H	1.980315	-1.015792	-1.368126
H	3.503667	-0.914360	-1.430758
B	-1.877052	-0.525868	-0.175765
F	-1.834625	-1.669128	0.662027
F	-3.128408	-0.502668	-0.801142
F	-0.873872	-0.659066	-1.160700

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	H2	1.045353
O1	H3	1.040863
O1	H8	1.018085
H4	O11	0.988637
O5	H9	0.964524
O5	H6	0.967484
O7	H10	0.963117
O7	B22	1.445895
O11	H12	0.976247
O13	H14	0.962255
O13	H15	0.967814
O16	H17	0.976283
O16	H18	0.984995
O19	H21	0.961880
O19	H20	0.962758
B22	F23	1.418005
B22	F25	1.412165
B22	F24	1.399116

Solvation input


CPCM Dielectric	-0.07631373Eh
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	-858.02392210	Eh
Nuclear Repulsion	798.26215947	Eh
Electronic Energy	-1656.28608157	Eh
One Electron Energy	-2779.63210944	Eh
Two Electron Energy	1123.34602787	Eh
Potential Energy	-1710.71649179	Eh
Kinetic Energy	852.69256969	Eh
Virial Ratio	2.00625237

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.53270	-16.65086	1.88183
y	6.71537	-6.63436	0.08101
z	3.00451	-2.49100	0.51352
μ [Debye]			4.96240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0239221	Eh
Dispersion correction	-0.00984152	Eh
Final Single Point Energy	-857.94829647	Eh
CPCM Dielectric	-0.07631373	Eh
Nuclear Repulsion	798.26215947	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF11_orca
O	0.712142	1.574712	1.143732
H	1.289885	0.764555	1.464413
H	1.134008	1.864476	0.237643
H	1.543032	-1.138943	1.972217
O	-0.354397	1.817333	-2.736364
H	-0.602749	0.955309	-2.378374
O	-1.617459	0.688591	0.563123
H	-0.214412	1.210727	0.931248
H	-1.021982	2.415712	-2.384229
H	-2.211080	0.800728	1.313390
O	2.146446	-0.388028	1.752150
H	2.486501	-0.583138	0.858223
O	0.419615	-2.376783	2.335728
H	0.079103	-2.149905	3.207293
H	-0.317275	-2.189702	1.737848
O	1.784844	2.124005	-1.066995
H	2.255195	1.277050	-1.186763
H	1.044407	2.085581	-1.715661
O	2.735393	-0.536174	-0.997682
H	1.986233	-1.013148	-1.370764
H	3.510798	-0.909860	-1.429003
B	-1.879713	-0.529048	-0.174964
F	-1.835580	-1.671767	0.662665
F	-3.135726	-0.504455	-0.790686
F	-0.880772	-0.664459	-1.162006

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	H2	1.045456
O1	H3	1.040640
O1	H8	1.017908
H4	O11	0.988135
O5	H6	0.965878
O5	H9	0.963185
O7	H10	0.963256
O7	B22	1.447824
O11	H12	0.976120
O13	H14	0.962833
O13	H15	0.967195
O16	H17	0.976170
O16	H18	0.985135
O19	H21	0.962773
O19	H20	0.963294
B22	F23	1.417525
B22	F25	1.410841
B22	F24	1.399031

Solvation input


CPCM Dielectric	-0.07627246Eh
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	-858.02398006	Eh
Nuclear Repulsion	798.25399220	Eh
Electronic Energy	-1656.27797226	Eh
One Electron Energy	-2779.61989038	Eh
Two Electron Energy	1123.34191812	Eh
Potential Energy	-1710.72267008	Eh
Kinetic Energy	852.69869002	Eh
Virial Ratio	2.00624522

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.57574	-16.67712	1.89862
y	6.74584	-6.65854	0.08729
z	2.98397	-2.47943	0.50455
μ [Debye]			4.99832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02398006	Eh
Dispersion correction	-0.00984122	Eh
Final Single Point Energy	-857.94832235	Eh
CPCM Dielectric	-0.07627246	Eh
Nuclear Repulsion	798.2539922	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF11_orca
O	0.714186	1.573363	1.139866
H	1.286980	0.759004	1.458679
H	1.136585	1.863163	0.234262
H	1.541621	-1.136631	1.970431
O	-0.353938	1.811041	-2.727107
H	-0.603423	0.950994	-2.368106
O	-1.616249	0.687786	0.562278
H	-0.215527	1.216482	0.928730
H	-1.019547	2.410553	-2.375825
H	-2.211952	0.810124	1.309444
O	2.147258	-0.388019	1.750085
H	2.486464	-0.585021	0.856392
O	0.412189	-2.374002	2.330085
H	0.072334	-2.151477	3.203399
H	-0.325576	-2.185961	1.734003
O	1.788634	2.125949	-1.069160
H	2.260809	1.280246	-1.189483
H	1.046327	2.084964	-1.715961
O	2.746061	-0.530429	-0.998115
H	1.998351	-1.007610	-1.374935
H	3.523749	-0.902825	-1.427758
B	-1.884370	-0.533850	-0.172179
F	-1.838027	-1.675753	0.665517
F	-3.145610	-0.506670	-0.776907
F	-0.890881	-0.672057	-1.161392

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	H2	1.045426
O1	H3	1.040444
O1	H8	1.017992
H4	O11	0.987810
O5	H6	0.964783
O5	H9	0.962210
O7	H10	0.963372
O7	B22	1.450417
O11	H12	0.975991
O13	H14	0.963170
O13	H15	0.966939
O16	H17	0.976033
O16	H18	0.985419
O19	H21	0.963364
O19	H20	0.963725
B22	F23	1.416977
B22	F25	1.408781
B22	F24	1.398986

Solvation input


CPCM Dielectric	-0.07632198Eh
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	-858.02402689	Eh
Nuclear Repulsion	798.19246843	Eh
Electronic Energy	-1656.21649532	Eh
One Electron Energy	-2779.49333096	Eh
Two Electron Energy	1123.27683564	Eh
Potential Energy	-1710.72641785	Eh
Kinetic Energy	852.70239096	Eh
Virial Ratio	2.00624091

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.62861	-16.72335	1.90525
y	6.79107	-6.69236	0.09871
z	2.93990	-2.45708	0.48282
μ [Debye]			5.00215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02402689	Eh
Dispersion correction	-0.0098409	Eh
Final Single Point Energy	-857.94832797	Eh
CPCM Dielectric	-0.07632198	Eh
Nuclear Repulsion	798.19246843	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF11_orca
O	0.714186	1.573363	1.139866
H	1.286980	0.759004	1.458679
H	1.136585	1.863163	0.234262
H	1.541621	-1.136631	1.970431
O	-0.353938	1.811041	-2.727107
H	-0.603423	0.950994	-2.368106
O	-1.616249	0.687786	0.562278
H	-0.215527	1.216482	0.928730
H	-1.019547	2.410553	-2.375825
H	-2.211952	0.810124	1.309444
O	2.147258	-0.388019	1.750085
H	2.486464	-0.585021	0.856392
O	0.412189	-2.374002	2.330085
H	0.072334	-2.151477	3.203399
H	-0.325576	-2.185961	1.734003
O	1.788634	2.125949	-1.069160
H	2.260809	1.280246	-1.189483
H	1.046327	2.084964	-1.715961
O	2.746061	-0.530429	-0.998115
H	1.998351	-1.007610	-1.374935
H	3.523749	-0.902825	-1.427758
B	-1.884370	-0.533850	-0.172179
F	-1.838027	-1.675753	0.665517
F	-3.145610	-0.506670	-0.776907
F	-0.890881	-0.672057	-1.161392

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	H2	1.045426
O1	H3	1.040444
O1	H8	1.017992
H4	O11	0.987810
O5	H6	0.964783
O5	H9	0.962210
O7	H10	0.963372
O7	B22	1.450417
O11	H12	0.975991
O13	H14	0.963170
O13	H15	0.966939
O16	H17	0.976033
O16	H18	0.985419
O19	H21	0.963364
O19	H20	0.963725
B22	F23	1.416977
B22	F25	1.408781
B22	F24	1.398986

Solvation input


CPCM Dielectric	-0.07632153Eh
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	-858.02401676	Eh
Nuclear Repulsion	798.19246843	Eh
Electronic Energy	-1656.21648520	Eh
One Electron Energy	-2779.49316329	Eh
Two Electron Energy	1123.27667809	Eh
Potential Energy	-1710.72574862	Eh
Kinetic Energy	852.70173186	Eh
Virial Ratio	2.00624167

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.62861	-16.72359	1.90501
y	6.79107	-6.69251	0.09856
z	2.93990	-2.45728	0.48262
μ [Debye]			5.00141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02401676	Eh
Dispersion correction	-0.0098409	Eh
Final Single Point Energy	-857.94831785	Eh
CPCM Dielectric	-0.07632153	Eh
Nuclear Repulsion	798.19246843	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF11_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496319
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 )

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