/7H2O/7H2O-BF3/water CONF42

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF42_orca
O	0.626453	1.495074	1.387696
H	1.376460	0.731827	1.417640
H	0.816749	2.099764	0.584627
H	2.429947	-0.569038	0.504654
O	0.808512	0.798997	-2.311947
H	-0.092030	0.519468	-2.086585
O	-1.607537	0.262683	1.022347
H	-0.258507	1.028387	1.220067
H	0.824053	0.874652	-3.272224
H	-2.315424	0.906987	1.131065
O	2.310231	-0.301173	1.451545
H	1.809651	-1.050241	1.851073
O	0.671951	-2.300131	2.335938
H	0.115632	-2.223683	1.548662
H	0.152281	-1.876836	3.027544
O	1.121179	2.934622	-0.662801
H	1.039835	2.252086	-1.364992
H	0.374127	3.526658	-0.804421
O	2.451914	-1.085424	-1.114211
H	1.911787	-1.881343	-1.070697
H	1.888632	-0.438171	-1.582818
B	-1.849117	-0.638670	-0.087003
F	-0.856013	-1.636939	-0.058630
F	-3.111063	-1.231593	-0.006611
F	-1.762697	0.023267	-1.341131

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	1.014421
O1	H2	1.070492
O1	H3	1.023124
H4	O11	0.991305
O5	H9	0.963378
O5	H6	0.969485
O7	H10	0.963354
O7	B22	1.449640
O11	H12	0.985548
O13	H15	0.963096
O13	H14	0.967026
O16	H17	0.982621
O16	H18	0.963665
O19	H20	0.962870
O19	H21	0.977658
B22	F24	1.396613
B22	F25	1.420727
B22	F23	1.408404

Solvation input


CPCM Dielectric	-0.07668467Eh
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	-858.02788645	Eh
Nuclear Repulsion	807.46272537	Eh
Electronic Energy	-1665.49061183	Eh
One Electron Energy	-2797.85109779	Eh
Two Electron Energy	1132.36048597	Eh
Potential Energy	-1710.73472254	Eh
Kinetic Energy	852.70683609	Eh
Virial Ratio	2.00624019

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.08078	-17.11647	-0.03569
y	8.21383	-5.85247	2.36136
z	2.07569	-3.29054	-1.21485
μ [Debye]			6.75045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02788645	Eh
Dispersion correction	-0.0100803	Eh
Final Single Point Energy	-857.95078951	Eh
CPCM Dielectric	-0.07668467	Eh
Nuclear Repulsion	807.46272537	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF42_orca
O	0.625798	1.494600	1.388476
H	1.376071	0.731297	1.418532
H	0.816171	2.099052	0.585257
H	2.428270	-0.573019	0.504316
O	0.809054	0.800406	-2.313500
H	-0.090907	0.519040	-2.087859
O	-1.608893	0.263639	1.021591
H	-0.259097	1.028025	1.220438
H	0.823728	0.877405	-3.273710
H	-2.316302	0.909526	1.127004
O	2.309694	-0.301654	1.450656
H	1.809419	-1.049333	1.853346
O	0.672892	-2.301376	2.336433
H	0.112630	-2.223814	1.552669
H	0.157393	-1.877641	3.030705
O	1.120883	2.933928	-0.662137
H	1.040334	2.252529	-1.365460
H	0.375539	3.527627	-0.804501
O	2.451029	-1.085849	-1.115808
H	1.904765	-1.877490	-1.073283
H	1.893591	-0.433967	-1.585279
B	-1.848552	-0.639932	-0.086421
F	-0.856043	-1.639171	-0.053406
F	-3.111471	-1.231440	-0.007208
F	-1.759013	0.018860	-1.342048

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	1.014381
O1	H2	1.070721
O1	H3	1.023115
H4	O11	0.991594
O5	H9	0.963404
O5	H6	0.969541
O7	H10	0.963696
O7	B22	1.449678
O11	H12	0.985626
O13	H15	0.962966
O13	H14	0.966538
O16	H17	0.982576
O16	H18	0.963475
O19	H20	0.962761
O19	H21	0.977799
B22	F24	1.396825
B22	F25	1.420783
B22	F23	1.408773

Solvation input


CPCM Dielectric	-0.07665100Eh
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	-858.02786326	Eh
Nuclear Repulsion	807.40437359	Eh
Electronic Energy	-1665.43223685	Eh
One Electron Energy	-2797.73834077	Eh
Two Electron Energy	1132.30610391	Eh
Potential Energy	-1710.73300793	Eh
Kinetic Energy	852.70514466	Eh
Virial Ratio	2.00624216

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.07431	-17.10989	-0.03558
y	8.23614	-5.86181	2.37433
z	2.06895	-3.28307	-1.21412
μ [Debye]			6.77893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02786326	Eh
Dispersion correction	-0.01007759	Eh
Final Single Point Energy	-857.9507557	Eh
CPCM Dielectric	-0.076651	Eh
Nuclear Repulsion	807.40437359	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF42_orca
O	0.625966	1.494592	1.388761
H	1.375916	0.730795	1.418705
H	0.816523	2.098801	0.585336
H	2.427899	-0.570774	0.503918
O	0.809002	0.801390	-2.314661
H	-0.091431	0.521050	-2.089488
O	-1.608659	0.263702	1.021707
H	-0.259227	1.028559	1.220874
H	0.824505	0.877830	-3.274907
H	-2.316381	0.909378	1.127061
O	2.308998	-0.302199	1.451051
H	1.808890	-1.051242	1.851426
O	0.672424	-2.301491	2.338514
H	0.115433	-2.223870	1.552425
H	0.154573	-1.877049	3.030505
O	1.121442	2.933809	-0.662026
H	1.041267	2.252324	-1.365286
H	0.375868	3.527161	-0.804288
O	2.449699	-1.084101	-1.115970
H	1.907757	-1.878604	-1.071521
H	1.888013	-0.436253	-1.585693
B	-1.847828	-0.640101	-0.086124
F	-0.854586	-1.638848	-0.052987
F	-3.110475	-1.232360	-0.006802
F	-1.758611	0.018756	-1.341719

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	1.014367
O1	H2	1.070844
O1	H3	1.023168
H4	O11	0.991630
O5	H9	0.963408
O5	H6	0.969574
O7	H10	0.963778
O7	B22	1.449604
O11	H12	0.985634
O13	H15	0.962898
O13	H14	0.966540
O16	H17	0.982560
O16	H18	0.963424
O19	H20	0.962763
O19	H21	0.977670
B22	F24	1.396904
B22	F25	1.420764
B22	F23	1.408944

Solvation input


CPCM Dielectric	-0.07668687Eh
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	-858.02786417	Eh
Nuclear Repulsion	807.42677290	Eh
Electronic Energy	-1665.45463707	Eh
One Electron Energy	-2797.78092837	Eh
Two Electron Energy	1132.32629129	Eh
Potential Energy	-1710.73262031	Eh
Kinetic Energy	852.70475613	Eh
Virial Ratio	2.00624262

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.06748	-17.10327	-0.03579
y	8.23509	-5.86474	2.37035
z	2.06233	-3.28269	-1.22036
μ [Debye]			6.77718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02786417	Eh
Dispersion correction	-0.01007855	Eh
Final Single Point Energy	-857.95075966	Eh
CPCM Dielectric	-0.07668687	Eh
Nuclear Repulsion	807.4267729	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF42_orca
O	0.625966	1.494592	1.388761
H	1.375916	0.730795	1.418705
H	0.816523	2.098801	0.585336
H	2.427899	-0.570774	0.503918
O	0.809002	0.801390	-2.314661
H	-0.091431	0.521050	-2.089488
O	-1.608659	0.263702	1.021707
H	-0.259227	1.028559	1.220874
H	0.824505	0.877830	-3.274907
H	-2.316381	0.909378	1.127061
O	2.308998	-0.302199	1.451051
H	1.808890	-1.051242	1.851426
O	0.672424	-2.301491	2.338514
H	0.115433	-2.223870	1.552425
H	0.154573	-1.877049	3.030505
O	1.121442	2.933809	-0.662026
H	1.041267	2.252324	-1.365286
H	0.375868	3.527161	-0.804288
O	2.449699	-1.084101	-1.115970
H	1.907757	-1.878604	-1.071521
H	1.888013	-0.436253	-1.585693
B	-1.847828	-0.640101	-0.086124
F	-0.854586	-1.638848	-0.052987
F	-3.110475	-1.232360	-0.006802
F	-1.758611	0.018756	-1.341719

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	1.014367
O1	H2	1.070844
O1	H3	1.023168
H4	O11	0.991630
O5	H9	0.963408
O5	H6	0.969574
O7	H10	0.963778
O7	B22	1.449604
O11	H12	0.985634
O13	H15	0.962898
O13	H14	0.966540
O16	H17	0.982560
O16	H18	0.963424
O19	H20	0.962763
O19	H21	0.977670
B22	F24	1.396904
B22	F25	1.420764
B22	F23	1.408944

Solvation input


CPCM Dielectric	-0.07668695Eh
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	-858.02788623	Eh
Nuclear Repulsion	807.42677290	Eh
Electronic Energy	-1665.45465913	Eh
One Electron Energy	-2797.78113046	Eh
Two Electron Energy	1132.32647133	Eh
Potential Energy	-1710.73291327	Eh
Kinetic Energy	852.70502704	Eh
Virial Ratio	2.00624232

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.06748	-17.10326	-0.03578
y	8.23509	-5.86469	2.37040
z	2.06233	-3.28262	-1.22029
μ [Debye]			6.77722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02788623	Eh
Dispersion correction	-0.01007855	Eh
Final Single Point Energy	-857.95078171	Eh
CPCM Dielectric	-0.07668695	Eh
Nuclear Repulsion	807.4267729	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF42_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496433
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