/5H2O/5H2O-BF3/water CONF18

Title:	/5H2O/5H2O-BF3/water CONF18_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495483
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF18_orca
H	-0.728703	1.104796	-0.728733
O	1.701728	1.812213	0.965583
H	2.518734	1.259034	0.914127
O	-3.581481	-0.177555	0.314431
H	-2.970971	-0.485925	0.991955
H	1.331497	1.625766	1.838322
H	-3.558260	-0.875221	-0.349550
O	0.184950	0.613419	-0.662553
H	0.787663	1.127834	-0.002358
O	-2.040908	1.760234	-0.814784
H	-2.028052	2.502835	-0.199303
H	-2.661274	1.106553	-0.415130
O	3.765099	0.113814	0.616635
H	3.227611	-0.536466	0.150647
H	3.995815	-0.318318	1.445995
B	0.081830	-0.865346	-0.396939
F	-0.831409	-1.385969	-1.296968
F	1.346998	-1.418100	-0.598054
F	-0.329595	-1.094192	0.912311

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	1.039516
O2	H6	0.966182
O2	H3	0.988005
O4	H7	0.963404
O4	H5	0.962732
O8	B16	1.505965
O8	H9	1.031379
O10	H12	0.985838
O10	H11	0.964592
O13	H15	0.963227
O13	H14	0.963796
B16	F18	1.395218
B16	F19	1.391322
B16	F17	1.383874

Solvation input


CPCM Dielectric	-0.06398870Eh
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	-705.43790124	Eh
Nuclear Repulsion	551.97959306	Eh
Electronic Energy	-1257.41749430	Eh
One Electron Energy	-2078.27200270	Eh
Two Electron Energy	820.85450840	Eh
Potential Energy	-1406.55600399	Eh
Kinetic Energy	701.11810276	Eh
Virial Ratio	2.00616130

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49444	0.29970	-0.19474
y	10.84414	-9.84091	1.00323
z	5.10896	-2.66570	2.44326
μ [Debye]			6.73165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43790124	Eh
Dispersion correction	-0.00662079	Eh
Final Single Point Energy	-705.38247401	Eh
CPCM Dielectric	-0.0639887	Eh
Nuclear Repulsion	551.97959306	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF18_orca
H	-0.730005	1.104829	-0.729795
O	1.703620	1.810120	0.964000
H	2.516403	1.250564	0.911344
O	-3.581340	-0.174062	0.310116
H	-2.977830	-0.488625	0.991897
H	1.336753	1.631059	1.837862
H	-3.561336	-0.872385	-0.353468
O	0.183677	0.614425	-0.663082
H	0.786839	1.127947	-0.001618
O	-2.043016	1.761802	-0.811154
H	-2.033902	2.502008	-0.193153
H	-2.663840	1.104443	-0.416168
O	3.769986	0.111889	0.613758
H	3.237048	-0.541628	0.146306
H	3.988187	-0.314026	1.449489
B	0.083912	-0.863915	-0.395218
F	-0.826961	-1.390570	-1.296157
F	1.350565	-1.414058	-0.594402
F	-0.327490	-1.090404	0.915096

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	1.039116
O2	H6	0.964515
O2	H3	0.988176
O4	H7	0.963535
O4	H5	0.963327
O8	B16	1.505720
O8	H9	1.032010
O10	H12	0.986690
O10	H11	0.964320
O13	H15	0.963048
O13	H14	0.964167
B16	F18	1.395257
B16	F19	1.391931
B16	F17	1.385188

Solvation input


CPCM Dielectric	-0.06403046Eh
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	-705.43787784	Eh
Nuclear Repulsion	551.90144440	Eh
Electronic Energy	-1257.33932225	Eh
One Electron Energy	-2078.12548995	Eh
Two Electron Energy	820.78616770	Eh
Potential Energy	-1406.55103853	Eh
Kinetic Energy	701.11316069	Eh
Virial Ratio	2.00616836

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.52968	0.30998	-0.21970
y	10.82995	-9.83692	0.99303
z	5.09546	-2.64601	2.44945
μ [Debye]			6.74135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43787784	Eh
Dispersion correction	-0.00661818	Eh
Final Single Point Energy	-705.38246595	Eh
CPCM Dielectric	-0.06403046	Eh
Nuclear Repulsion	551.9014444	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF18_orca
H	-0.732476	1.105167	-0.725966
O	1.705467	1.807003	0.961971
H	2.518856	1.248456	0.905204
O	-3.585620	-0.171774	0.303570
H	-2.984938	-0.488358	0.987319
H	1.343849	1.629912	1.837540
H	-3.564783	-0.869443	-0.360777
O	0.181565	0.615889	-0.662887
H	0.787518	1.128572	-0.002328
O	-2.047926	1.760096	-0.807929
H	-2.040180	2.501853	-0.192039
H	-2.667253	1.101523	-0.410237
O	3.773936	0.110390	0.612668
H	3.246092	-0.546404	0.143627
H	3.984151	-0.311659	1.452338
B	0.086534	-0.861882	-0.391985
F	-0.823857	-1.393169	-1.292511
F	1.353950	-1.410245	-0.591472
F	-0.323621	-1.086502	0.919588

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	1.038674
O2	H6	0.963717
O2	H3	0.988331
O4	H7	0.963604
O4	H5	0.963617
O8	B16	1.505399
O8	H9	1.032648
O10	H12	0.987645
O10	H11	0.964149
O13	H15	0.962996
O13	H14	0.964364
B16	F18	1.395292
B16	F19	1.392446
B16	F17	1.386371

Solvation input


CPCM Dielectric	-0.06406455Eh
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	-705.43785444	Eh
Nuclear Repulsion	551.84693990	Eh
Electronic Energy	-1257.28479434	Eh
One Electron Energy	-2078.02724643	Eh
Two Electron Energy	820.74245210	Eh
Potential Energy	-1406.54869619	Eh
Kinetic Energy	701.11084175	Eh
Virial Ratio	2.00617165

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.55322	0.33187	-0.22135
y	10.81659	-9.82582	0.99077
z	5.07000	-2.61736	2.45264
μ [Debye]			6.74705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43785444	Eh
Dispersion correction	-0.00661643	Eh
Final Single Point Energy	-705.38243932	Eh
CPCM Dielectric	-0.06406455	Eh
Nuclear Repulsion	551.8469399	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF18_orca
H	-0.735774	1.106307	-0.720370
O	1.715362	1.801968	0.953170
H	2.525895	1.239092	0.896320
O	-3.593304	-0.166577	0.290334
H	-2.999438	-0.489265	0.977355
H	1.356994	1.635123	1.832088
H	-3.576147	-0.864387	-0.374143
O	0.178814	0.618908	-0.660103
H	0.787445	1.130100	0.000813
O	-2.055287	1.758502	-0.800148
H	-2.054150	2.495200	-0.178222
H	-2.676792	1.093283	-0.412470
O	3.785213	0.107612	0.609852
H	3.261239	-0.552146	0.140754
H	3.981456	-0.307774	1.456407
B	0.090057	-0.857731	-0.384832
F	-0.818630	-1.394962	-1.285675
F	1.358791	-1.403427	-0.582796
F	-0.320500	-1.080372	0.927450

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	1.038105
O2	H6	0.963723
O2	H3	0.988446
O4	H7	0.963723
O4	H5	0.963744
O8	B16	1.504698
O8	H9	1.033711
O10	H12	0.989484
O10	H11	0.964115
O13	H15	0.963178
O13	H14	0.964304
B16	F18	1.395228
B16	F19	1.392914
B16	F17	1.387749

Solvation input


CPCM Dielectric	-0.06426043Eh
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	-705.43795803	Eh
Nuclear Repulsion	551.76531837	Eh
Electronic Energy	-1257.20327640	Eh
One Electron Energy	-2077.88659438	Eh
Two Electron Energy	820.68331798	Eh
Potential Energy	-1406.54789887	Eh
Kinetic Energy	701.10994084	Eh
Virial Ratio	2.00617309

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.59901	0.35199	-0.24702
y	10.78150	-9.80682	0.97468
z	5.01720	-2.55404	2.46317
μ [Debye]			6.76243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43795803	Eh
Dispersion correction	-0.0066127	Eh
Final Single Point Energy	-705.38250915	Eh
CPCM Dielectric	-0.06426043	Eh
Nuclear Repulsion	551.76531837	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF18_orca
H	-0.739508	1.108146	-0.711462
O	1.726034	1.798552	0.942891
H	2.535824	1.234377	0.882919
O	-3.603219	-0.165042	0.274697
H	-3.019742	-0.495504	0.967092
H	1.374392	1.639053	1.826662
H	-3.588133	-0.861947	-0.390808
O	0.175567	0.621767	-0.656466
H	0.791619	1.134038	-0.001244
O	-2.061489	1.757351	-0.791702
H	-2.065646	2.489449	-0.164319
H	-2.682804	1.086642	-0.410748
O	3.797892	0.105232	0.610580
H	3.283310	-0.558014	0.135931
H	3.975347	-0.303430	1.465168
B	0.089818	-0.853753	-0.377602
F	-0.818934	-1.396179	-1.275517
F	1.359427	-1.396856	-0.575713
F	-0.318528	-1.074393	0.935529

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	1.037763
O2	H6	0.964439
O2	H3	0.988762
O4	H7	0.963743
O4	H5	0.963878
O8	B16	1.504087
O8	H9	1.035016
O10	H12	0.990459
O10	H11	0.964155
O13	H15	0.963751
O13	H14	0.964356
B16	F18	1.395033
B16	F19	1.392746
B16	F17	1.387915

Solvation input


CPCM Dielectric	-0.06439187Eh
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	-705.43792786	Eh
Nuclear Repulsion	551.64051393	Eh
Electronic Energy	-1257.07844180	Eh
One Electron Energy	-2077.67324966	Eh
Two Electron Energy	820.59480786	Eh
Potential Energy	-1406.54736037	Eh
Kinetic Energy	701.10943251	Eh
Virial Ratio	2.00617378

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61030	0.35213	-0.25817
y	10.74835	-9.78447	0.96388
z	4.95757	-2.49139	2.46617
μ [Debye]			6.76219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43792786	Eh
Dispersion correction	-0.00660545	Eh
Final Single Point Energy	-705.38251732	Eh
CPCM Dielectric	-0.06439187	Eh
Nuclear Repulsion	551.64051393	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF18_orca
H	-0.739508	1.108146	-0.711462
O	1.726034	1.798552	0.942891
H	2.535824	1.234377	0.882919
O	-3.603219	-0.165042	0.274697
H	-3.019742	-0.495504	0.967092
H	1.374392	1.639053	1.826662
H	-3.588133	-0.861947	-0.390808
O	0.175567	0.621767	-0.656466
H	0.791619	1.134038	-0.001244
O	-2.061489	1.757351	-0.791702
H	-2.065646	2.489449	-0.164319
H	-2.682804	1.086642	-0.410748
O	3.797892	0.105232	0.610580
H	3.283310	-0.558014	0.135931
H	3.975347	-0.303430	1.465168
B	0.089818	-0.853753	-0.377602
F	-0.818934	-1.396179	-1.275517
F	1.359427	-1.396856	-0.575713
F	-0.318528	-1.074393	0.935529

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	1.037763
O2	H6	0.964439
O2	H3	0.988762
O4	H7	0.963743
O4	H5	0.963878
O8	B16	1.504087
O8	H9	1.035016
O10	H12	0.990459
O10	H11	0.964155
O13	H15	0.963751
O13	H14	0.964356
B16	F18	1.395033
B16	F19	1.392746
B16	F17	1.387915

Solvation input


CPCM Dielectric	-0.06439158Eh
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	-705.43790098	Eh
Nuclear Repulsion	551.64051393	Eh
Electronic Energy	-1257.07841491	Eh
One Electron Energy	-2077.67182950	Eh
Two Electron Energy	820.59341459	Eh
Potential Energy	-1406.54561529	Eh
Kinetic Energy	701.10771431	Eh
Virial Ratio	2.00617621

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61030	0.35234	-0.25796
y	10.74835	-9.78452	0.96384
z	4.95757	-2.49151	2.46606
μ [Debye]			6.76183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43790098	Eh
Dispersion correction	-0.00660545	Eh
Final Single Point Energy	-705.38249044	Eh
CPCM Dielectric	-0.06439158	Eh
Nuclear Repulsion	551.64051393	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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances