/7H2O/7H2O-BF3/water CONF68

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF68_orca
O	0.393924	1.991858	1.179242
H	0.831211	1.230495	1.731815
H	1.031460	2.185987	0.383614
H	-0.090573	-2.657323	0.797655
O	0.416539	1.513638	-2.779728
H	-0.295173	2.156928	-2.864879
O	-1.739038	0.990400	0.181966
H	-0.469114	1.612230	0.787389
H	0.009076	0.768994	-2.316826
H	-2.475038	1.205617	0.765441
O	0.652296	-3.239164	0.587401
H	0.426130	-3.606668	-0.272746
O	1.500994	0.101529	2.422169
H	0.797481	-0.471555	2.748973
H	1.895549	-0.395724	1.657617
O	1.933608	2.421480	-0.765790
H	2.660816	1.793209	-0.685939
H	1.415555	2.113041	-1.551957
O	2.409431	-1.168748	0.252635
H	1.826063	-1.958003	0.301375
H	2.004655	-0.612523	-0.421528
B	-1.679682	-0.424362	-0.138757
F	-2.888875	-0.899221	-0.649647
F	-0.664372	-0.597252	-1.103111
F	-1.347219	-1.206050	0.997722

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	1.021029
O1	H3	1.037864
O1	H2	1.037415
H4	O11	0.966747
O5	H6	0.963123
O5	H9	0.966850
O7	H10	0.963565
O7	B22	1.451874
O11	H12	0.962322
O13	H15	0.993717
O13	H14	0.964446
O16	H17	0.964330
O16	H18	0.990743
O19	H21	0.963185
O19	H20	0.982658
B22	F25	1.418856
B22	F24	1.410930
B22	F23	1.395940

Solvation input


CPCM Dielectric	-0.07769403Eh
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	-858.02292115	Eh
Nuclear Repulsion	807.79955045	Eh
Electronic Energy	-1665.82247160	Eh
One Electron Energy	-2797.74605285	Eh
Two Electron Energy	1131.92358125	Eh
Potential Energy	-1710.72751275	Eh
Kinetic Energy	852.70459160	Eh
Virial Ratio	2.00623701

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.49628	-15.11492	0.38136
y	6.55873	-5.52238	1.03635
z	1.69131	-1.82845	-0.13713
μ [Debye]			2.82844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02292115	Eh
Dispersion correction	-0.01009774	Eh
Final Single Point Energy	-857.94900936	Eh
CPCM Dielectric	-0.07769403	Eh
Nuclear Repulsion	807.79955045	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF68_orca
O	0.393890	1.992367	1.178591
H	0.831268	1.231542	1.731568
H	1.031356	2.185815	0.382819
H	-0.089380	-2.662387	0.806808
O	0.416141	1.511936	-2.780455
H	-0.295042	2.155939	-2.866405
O	-1.738257	0.989786	0.182588
H	-0.469113	1.612292	0.787815
H	0.008296	0.768496	-2.315518
H	-2.474552	1.205122	0.766135
O	0.651786	-3.242150	0.583232
H	0.422055	-3.593347	-0.283421
O	1.499817	0.102255	2.422452
H	0.794738	-0.468104	2.750525
H	1.892181	-0.398526	1.659529
O	1.933475	2.420877	-0.767039
H	2.660677	1.792696	-0.686610
H	1.415524	2.111604	-1.552905
O	2.409102	-1.168151	0.255611
H	1.825552	-1.957955	0.298772
H	2.010172	-0.611019	-0.421798
B	-1.677977	-0.424959	-0.137606
F	-2.886785	-0.899583	-0.649152
F	-0.661902	-0.599357	-1.100901
F	-1.347349	-1.206413	0.999520

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	1.020753
O1	H3	1.037804
O1	H2	1.037274
H4	O11	0.967181
O5	H6	0.963280
O5	H9	0.967061
O7	H10	0.963860
O7	B22	1.451779
O11	H12	0.962914
O13	H15	0.993369
O13	H14	0.964405
O16	H17	0.964315
O16	H18	0.990711
O19	H21	0.963548
O19	H20	0.982947
B22	F25	1.418817
B22	F24	1.410943
B22	F23	1.395766

Solvation input


CPCM Dielectric	-0.07776776Eh
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	-858.02290129	Eh
Nuclear Repulsion	807.84411414	Eh
Electronic Energy	-1665.86701542	Eh
One Electron Energy	-2797.83594147	Eh
Two Electron Energy	1131.96892605	Eh
Potential Energy	-1710.72423847	Eh
Kinetic Energy	852.70133719	Eh
Virial Ratio	2.00624083

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.48329	-15.10187	0.38143
y	6.57464	-5.52425	1.05039
z	1.68127	-1.81866	-0.13740
μ [Debye]			2.86184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02290129	Eh
Dispersion correction	-0.01009883	Eh
Final Single Point Energy	-857.94901497	Eh
CPCM Dielectric	-0.07776776	Eh
Nuclear Repulsion	807.84411414	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF68_orca
O	0.393890	1.992367	1.178591
H	0.831268	1.231542	1.731568
H	1.031356	2.185815	0.382819
H	-0.089380	-2.662387	0.806808
O	0.416141	1.511936	-2.780455
H	-0.295042	2.155939	-2.866405
O	-1.738257	0.989786	0.182588
H	-0.469113	1.612292	0.787815
H	0.008296	0.768496	-2.315518
H	-2.474552	1.205122	0.766135
O	0.651786	-3.242150	0.583232
H	0.422055	-3.593347	-0.283421
O	1.499817	0.102255	2.422452
H	0.794738	-0.468104	2.750525
H	1.892181	-0.398526	1.659529
O	1.933475	2.420877	-0.767039
H	2.660677	1.792696	-0.686610
H	1.415524	2.111604	-1.552905
O	2.409102	-1.168151	0.255611
H	1.825552	-1.957955	0.298772
H	2.010172	-0.611019	-0.421798
B	-1.677977	-0.424959	-0.137606
F	-2.886785	-0.899583	-0.649152
F	-0.661902	-0.599357	-1.100901
F	-1.347349	-1.206413	0.999520

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	1.020753
O1	H3	1.037804
O1	H2	1.037274
H4	O11	0.967181
O5	H6	0.963280
O5	H9	0.967061
O7	H10	0.963860
O7	B22	1.451779
O11	H12	0.962914
O13	H15	0.993369
O13	H14	0.964405
O16	H17	0.964315
O16	H18	0.990711
O19	H21	0.963548
O19	H20	0.982947
B22	F25	1.418817
B22	F24	1.410943
B22	F23	1.395766

Solvation input


CPCM Dielectric	-0.07776764Eh
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	-858.02291713	Eh
Nuclear Repulsion	807.84411414	Eh
Electronic Energy	-1665.86703127	Eh
One Electron Energy	-2797.83672868	Eh
Two Electron Energy	1131.96969741	Eh
Potential Energy	-1710.72524265	Eh
Kinetic Energy	852.70232551	Eh
Virial Ratio	2.00623968

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.48329	-15.10190	0.38139
y	6.57464	-5.52421	1.05042
z	1.68127	-1.81852	-0.13725
μ [Debye]			2.86186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02291713	Eh
Dispersion correction	-0.01009883	Eh
Final Single Point Energy	-857.94903081	Eh
CPCM Dielectric	-0.07776764	Eh
Nuclear Repulsion	807.84411414	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF68_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496481
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