/5H2O/5H2O-BF3/water CONF11

Title:	/5H2O/5H2O-BF3/water CONF11_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495473
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF11_orca
H	1.423708	-0.323580	0.267577
O	0.644019	2.593754	0.102304
H	-0.021543	2.906083	-0.557238
O	0.543976	-2.685404	2.409314
H	0.325541	-3.284736	1.686214
H	0.194411	2.644246	0.953953
H	-0.219809	-2.099890	2.462124
O	0.788450	0.130411	-0.414014
H	0.745230	1.139555	-0.193042
O	-1.224840	3.192604	-1.754321
H	-0.740933	3.368111	-2.569372
H	-1.518870	2.278902	-1.848935
O	2.309314	-0.981246	1.252274
H	2.523634	-0.316910	1.917785
H	1.726410	-1.626212	1.716131
B	-0.547373	-0.542386	-0.592174
F	-0.302902	-1.876117	-0.888414
F	-1.313132	-0.438831	0.564487
F	-1.191610	0.091279	-1.650954

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	1.036449
O2	H6	0.964367
O2	H3	0.987683
O4	H5	0.964254
O4	H7	0.963838
O8	H9	1.033958
O8	B16	1.506260
O10	H11	0.963990
O10	H12	0.964498
O13	H15	0.985354
O13	H14	0.964459
B16	F19	1.391973
B16	F18	1.391034
B16	F17	1.387935

Solvation input


CPCM Dielectric	-0.06284356Eh
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	-705.43749663	Eh
Nuclear Repulsion	550.16932483	Eh
Electronic Energy	-1255.60682146	Eh
One Electron Energy	-2074.65173855	Eh
Two Electron Energy	819.04491709	Eh
Potential Energy	-1406.55229723	Eh
Kinetic Energy	701.11480061	Eh
Virial Ratio	2.00616546

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.44180	-6.84362	0.59819
y	7.17646	-5.79898	1.37748
z	6.44389	-5.09560	1.34829
μ [Debye]			5.12988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43749663	Eh
Dispersion correction	-0.00657461	Eh
Final Single Point Energy	-705.38247925	Eh
CPCM Dielectric	-0.06284356	Eh
Nuclear Repulsion	550.16932483	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF11_orca
H	1.422832	-0.326645	0.265916
O	0.642579	2.591578	0.101025
H	-0.025310	2.909280	-0.554123
O	0.546350	-2.681806	2.407303
H	0.327123	-3.282161	1.686270
H	0.202481	2.656987	0.956695
H	-0.220739	-2.101472	2.464304
O	0.785191	0.127239	-0.414003
H	0.738262	1.136431	-0.191163
O	-1.220578	3.197907	-1.756803
H	-0.735377	3.376741	-2.569512
H	-1.520353	2.287273	-1.859638
O	2.310809	-0.978242	1.254042
H	2.522125	-0.316148	1.922313
H	1.725689	-1.626726	1.713120
B	-0.547659	-0.550395	-0.592077
F	-0.300521	-1.881663	-0.893092
F	-1.306900	-0.452285	0.569291
F	-1.202320	0.083740	-1.646165

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	1.036767
O2	H6	0.964435
O2	H3	0.988043
O4	H5	0.963522
O4	H7	0.963567
O8	H9	1.034567
O8	B16	1.505785
O10	H11	0.963274
O10	H12	0.964207
O13	H15	0.986737
O13	H14	0.964162
B16	F19	1.393488
B16	F18	1.390988
B16	F17	1.387069

Solvation input


CPCM Dielectric	-0.06270200Eh
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	-705.43748151	Eh
Nuclear Repulsion	549.99495538	Eh
Electronic Energy	-1255.43243689	Eh
One Electron Energy	-2074.33735744	Eh
Two Electron Energy	818.90492055	Eh
Potential Energy	-1406.55087080	Eh
Kinetic Energy	701.11338929	Eh
Virial Ratio	2.00616746

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.44262	-6.85110	0.59152
y	7.25062	-5.85109	1.39953
z	6.43714	-5.08632	1.35083
μ [Debye]			5.16762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43748151	Eh
Dispersion correction	-0.00656633	Eh
Final Single Point Energy	-705.38254512	Eh
CPCM Dielectric	-0.062702	Eh
Nuclear Repulsion	549.99495538	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF11_orca
H	1.418269	-0.328056	0.268671
O	0.641266	2.587242	0.096351
H	-0.028771	2.910691	-0.554547
O	0.553017	-2.678017	2.404342
H	0.330931	-3.278828	1.685329
H	0.217890	2.683682	0.958460
H	-0.218358	-2.104500	2.469932
O	0.776909	0.121725	-0.410823
H	0.723258	1.131450	-0.187999
O	-1.214951	3.210506	-1.760124
H	-0.725470	3.397838	-2.567829
H	-1.521070	2.303953	-1.878337
O	2.310782	-0.976552	1.256237
H	2.522743	-0.315215	1.924624
H	1.721149	-1.624259	1.714194
B	-0.549383	-0.566885	-0.589984
F	-0.294447	-1.892353	-0.903661
F	-1.303940	-0.483781	0.576194
F	-1.216135	0.070995	-1.637313

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	1.036995
O2	H6	0.965287
O2	H3	0.988553
O4	H5	0.962952
O4	H7	0.963454
O8	H9	1.035410
O8	B16	1.505102
O10	H11	0.962846
O10	H12	0.964117
O13	H15	0.988391
O13	H14	0.963865
B16	F19	1.395832
B16	F18	1.391486
B16	F17	1.385731

Solvation input


CPCM Dielectric	-0.06280753Eh
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	-705.43737682	Eh
Nuclear Repulsion	549.59274249	Eh
Electronic Energy	-1255.03011931	Eh
One Electron Energy	-2073.59356009	Eh
Two Electron Energy	818.56344079	Eh
Potential Energy	-1406.54790487	Eh
Kinetic Energy	701.11052806	Eh
Virial Ratio	2.00617142

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.45435	-6.86714	0.58721
y	7.41188	-5.95317	1.45871
z	6.42796	-5.06726	1.36071
μ [Debye]			5.28558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43737682	Eh
Dispersion correction	-0.00655045	Eh
Final Single Point Energy	-705.38259101	Eh
CPCM Dielectric	-0.06280753	Eh
Nuclear Repulsion	549.59274249	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF11_orca
H	1.414605	-0.328480	0.271491
O	0.641012	2.584957	0.091927
H	-0.028769	2.909390	-0.558703
O	0.558159	-2.678034	2.404602
H	0.335165	-3.278222	1.685009
H	0.224034	2.692502	0.955138
H	-0.214715	-2.106979	2.474420
O	0.771540	0.119514	-0.407379
H	0.716804	1.129716	-0.185800
O	-1.213593	3.217054	-1.761500
H	-0.721036	3.411948	-2.565868
H	-1.519049	2.311480	-1.888763
O	2.309284	-0.975683	1.257759
H	2.521047	-0.314411	1.926333
H	1.720978	-1.625020	1.715939
B	-0.551867	-0.573355	-0.588210
F	-0.292944	-1.895726	-0.910458
F	-1.305925	-0.500217	0.579389
F	-1.221038	0.069204	-1.631592

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	1.036868
O2	H6	0.964660
O2	H3	0.988526
O4	H5	0.963206
O4	H7	0.963490
O8	H9	1.035665
O8	B16	1.504717
O10	H11	0.963122
O10	H12	0.964139
O13	H15	0.988773
O13	H14	0.963906
B16	F19	1.396180
B16	F18	1.391848
B16	F17	1.385478

Solvation input


CPCM Dielectric	-0.06292243Eh
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	-705.43733987	Eh
Nuclear Repulsion	549.41744246	Eh
Electronic Energy	-1254.85478233	Eh
One Electron Energy	-2073.26326427	Eh
Two Electron Energy	818.40848194	Eh
Potential Energy	-1406.54641823	Eh
Kinetic Energy	701.10907836	Eh
Virial Ratio	2.00617345

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.47407	-6.88194	0.59214
y	7.47576	-5.99154	1.48422
z	6.41979	-5.05850	1.36129
μ [Debye]			5.33575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43733987	Eh
Dispersion correction	-0.00654372	Eh
Final Single Point Energy	-705.38260313	Eh
CPCM Dielectric	-0.06292243	Eh
Nuclear Repulsion	549.41744246	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF11_orca
H	1.414605	-0.328480	0.271491
O	0.641012	2.584957	0.091927
H	-0.028769	2.909390	-0.558703
O	0.558159	-2.678034	2.404602
H	0.335165	-3.278222	1.685009
H	0.224034	2.692502	0.955138
H	-0.214715	-2.106979	2.474420
O	0.771540	0.119514	-0.407379
H	0.716804	1.129716	-0.185800
O	-1.213593	3.217054	-1.761500
H	-0.721036	3.411948	-2.565868
H	-1.519049	2.311480	-1.888763
O	2.309284	-0.975683	1.257759
H	2.521047	-0.314411	1.926333
H	1.720978	-1.625020	1.715939
B	-0.551867	-0.573355	-0.588210
F	-0.292944	-1.895726	-0.910458
F	-1.305925	-0.500217	0.579389
F	-1.221038	0.069204	-1.631592

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	1.036868
O2	H6	0.964660
O2	H3	0.988526
O4	H5	0.963206
O4	H7	0.963490
O8	H9	1.035665
O8	B16	1.504717
O10	H11	0.963122
O10	H12	0.964139
O13	H15	0.988773
O13	H14	0.963906
B16	F19	1.396180
B16	F18	1.391848
B16	F17	1.385478

Solvation input


CPCM Dielectric	-0.06292330Eh
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	-705.43735502	Eh
Nuclear Repulsion	549.41744246	Eh
Electronic Energy	-1254.85479748	Eh
One Electron Energy	-2073.26419030	Eh
Two Electron Energy	818.40939282	Eh
Potential Energy	-1406.54741188	Eh
Kinetic Energy	701.11005686	Eh
Virial Ratio	2.00617207

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.47407	-6.88192	0.59215
y	7.47576	-5.99150	1.48426
z	6.41979	-5.05836	1.36143
μ [Debye]			5.33606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43735502	Eh
Dispersion correction	-0.00654372	Eh
Final Single Point Energy	-705.38261829	Eh
CPCM Dielectric	-0.0629233	Eh
Nuclear Repulsion	549.41744246	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