/5H2O/5H2O-BF3/water CONF17

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF17_orca
H	1.478614	-0.350093	0.448819
O	1.071738	2.526237	-0.382200
H	0.139332	2.763606	-0.599864
O	-0.096108	-2.327791	2.562692
H	-0.163732	-2.999450	1.875110
H	1.190373	2.793364	0.536452
H	-0.795000	-1.702574	2.343104
O	1.060231	0.003798	-0.429193
H	1.083274	1.038690	-0.406882
O	-1.535345	2.970890	-1.003396
H	-1.949355	2.352606	-0.392770
H	-1.595479	2.526215	-1.855810
O	2.042473	-0.887791	1.714450
H	1.310401	-1.435271	2.085395
H	2.129590	-0.144273	2.321797
B	-0.283708	-0.586491	-0.781058
F	-0.145725	-1.966875	-0.788190
F	-1.240326	-0.203507	0.157934
F	-0.628742	-0.112303	-2.037463

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.034982
O2	H6	0.964029
O2	H3	0.986460
O4	H5	0.963570
O4	H7	0.963102
O8	H9	1.035389
O8	B16	1.509444
O10	H11	0.962571
O10	H12	0.963308
O13	H14	0.986541
O13	H15	0.963991
B16	F18	1.394095
B16	F17	1.387282
B16	F19	1.386527

Solvation input


CPCM Dielectric	-0.06571193Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43647171	Eh
Nuclear Repulsion	555.10562637	Eh
Electronic Energy	-1260.54209809	Eh
One Electron Energy	-2084.36797683	Eh
Two Electron Energy	823.82587874	Eh
Potential Energy	-1406.55285140	Eh
Kinetic Energy	701.11637969	Eh
Virial Ratio	2.00616173

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.68985	-4.82427	-0.13442
y	7.44538	-5.98641	1.45896
z	9.56065	-7.19281	2.36784
μ [Debye]			7.07757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43647171	Eh
Dispersion correction	-0.00670727	Eh
Final Single Point Energy	-705.38263088	Eh
CPCM Dielectric	-0.06571193	Eh
Nuclear Repulsion	555.10562637	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF17_orca
H	1.480225	-0.351421	0.447609
O	1.072010	2.526055	-0.382908
H	0.139313	2.762325	-0.601925
O	-0.093461	-2.328396	2.562178
H	-0.162492	-3.001344	1.876156
H	1.189067	2.794530	0.535628
H	-0.797552	-1.707558	2.346066
O	1.061557	0.003444	-0.430162
H	1.084389	1.038257	-0.407873
O	-1.531652	2.972958	-1.004070
H	-1.953953	2.359140	-0.393266
H	-1.597602	2.529548	-1.856836
O	2.041852	-0.886755	1.715408
H	1.308819	-1.435390	2.083926
H	2.127302	-0.144113	2.324050
B	-0.282730	-0.587220	-0.780388
F	-0.143918	-1.967514	-0.788765
F	-1.238181	-0.204523	0.160500
F	-0.630492	-0.113034	-2.036407

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.035227
O2	H6	0.964100
O2	H3	0.986770
O4	H5	0.963458
O4	H7	0.963270
O8	H9	1.035305
O8	B16	1.509520
O10	H11	0.963427
O10	H12	0.963417
O13	H14	0.986987
O13	H15	0.963983
B16	F18	1.394494
B16	F17	1.387282
B16	F19	1.386858

Solvation input


CPCM Dielectric	-0.06563613Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43647700	Eh
Nuclear Repulsion	555.06109274	Eh
Electronic Energy	-1260.49756974	Eh
One Electron Energy	-2084.30247719	Eh
Two Electron Energy	823.80490745	Eh
Potential Energy	-1406.54793961	Eh
Kinetic Energy	701.11146261	Eh
Virial Ratio	2.00616880

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.67136	-4.82958	-0.15822
y	7.45002	-5.99297	1.45705
z	9.55436	-7.18613	2.36823
μ [Debye]			7.07904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.436477	Eh
Dispersion correction	-0.00670388	Eh
Final Single Point Energy	-705.38265251	Eh
CPCM Dielectric	-0.06563613	Eh
Nuclear Repulsion	555.06109274	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF17_orca
H	1.479677	-0.350300	0.449042
O	1.069842	2.526228	-0.387209
H	0.135522	2.761243	-0.604345
O	-0.088895	-2.333416	2.563522
H	-0.157709	-3.006276	1.877463
H	1.188276	2.796472	0.530696
H	-0.798055	-1.716991	2.350504
O	1.063321	0.003251	-0.430731
H	1.085188	1.037959	-0.410568
O	-1.528119	2.981254	-1.005419
H	-1.956684	2.370471	-0.394913
H	-1.598186	2.539160	-1.858702
O	2.038493	-0.887639	1.716986
H	1.303127	-1.435147	2.084850
H	2.125360	-0.145730	2.326310
B	-0.280830	-0.589177	-0.779005
F	-0.139645	-1.969189	-0.787850
F	-1.235873	-0.206933	0.163297
F	-0.632310	-0.116253	-2.035036

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.035544
O2	H6	0.964162
O2	H3	0.987590
O4	H5	0.963407
O4	H7	0.963465
O8	H9	1.035135
O8	B16	1.509638
O10	H11	0.964075
O10	H12	0.963560
O13	H14	0.987852
O13	H15	0.963976
B16	F18	1.395045
B16	F17	1.387244
B16	F19	1.387375

Solvation input


CPCM Dielectric	-0.06575467Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43646191	Eh
Nuclear Repulsion	554.89248297	Eh
Electronic Energy	-1260.32894488	Eh
One Electron Energy	-2083.98532254	Eh
Two Electron Energy	823.65637765	Eh
Potential Energy	-1406.54244824	Eh
Kinetic Energy	701.10598633	Eh
Virial Ratio	2.00617663

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.64891	-4.82915	-0.18024
y	7.46908	-6.00872	1.46036
z	9.54347	-7.17422	2.36925
μ [Debye]			7.08906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43646191	Eh
Dispersion correction	-0.00669754	Eh
Final Single Point Energy	-705.3826629	Eh
CPCM Dielectric	-0.06575467	Eh
Nuclear Repulsion	554.89248297	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF17_orca
H	1.479677	-0.350300	0.449042
O	1.069842	2.526228	-0.387209
H	0.135522	2.761243	-0.604345
O	-0.088895	-2.333416	2.563522
H	-0.157709	-3.006276	1.877463
H	1.188276	2.796472	0.530696
H	-0.798055	-1.716991	2.350504
O	1.063321	0.003251	-0.430731
H	1.085188	1.037959	-0.410568
O	-1.528119	2.981254	-1.005419
H	-1.956684	2.370471	-0.394913
H	-1.598186	2.539160	-1.858702
O	2.038493	-0.887639	1.716986
H	1.303127	-1.435147	2.084850
H	2.125360	-0.145730	2.326310
B	-0.280830	-0.589177	-0.779005
F	-0.139645	-1.969189	-0.787850
F	-1.235873	-0.206933	0.163297
F	-0.632310	-0.116253	-2.035036

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.035544
O2	H6	0.964162
O2	H3	0.987590
O4	H5	0.963407
O4	H7	0.963465
O8	H9	1.035135
O8	B16	1.509638
O10	H11	0.964075
O10	H12	0.963560
O13	H14	0.987852
O13	H15	0.963976
B16	F18	1.395045
B16	F17	1.387244
B16	F19	1.387375

Solvation input


CPCM Dielectric	-0.06575530Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43648681	Eh
Nuclear Repulsion	554.89248297	Eh
Electronic Energy	-1260.32896979	Eh
One Electron Energy	-2083.98675025	Eh
Two Electron Energy	823.65778046	Eh
Potential Energy	-1406.54418620	Eh
Kinetic Energy	701.10769938	Eh
Virial Ratio	2.00617421

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.64891	-4.82916	-0.18025
y	7.46908	-6.00877	1.46031
z	9.54347	-7.17418	2.36929
μ [Debye]			7.08908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43648681	Eh
Dispersion correction	-0.00669754	Eh
Final Single Point Energy	-705.3826878	Eh
CPCM Dielectric	-0.0657553	Eh
Nuclear Repulsion	554.89248297	Eh

Report data

This HTML file

Title:	/5H2O/5H2O-BF3/water CONF17_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495481
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10BF3O5
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