/9H2O/9Agua-BF3/water CONF252

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF252_orca
B	-0.821536	-1.903117	-0.715152
F	-2.126729	-1.649165	-1.124025
F	-0.680666	-1.553892	0.638739
F	-0.507479	-3.244131	-0.879098
O	0.094417	-1.100343	-1.575974
H	1.109470	-1.273024	-1.470033
H	-0.075951	-0.053427	-1.670394
H	0.988151	0.890428	2.355845
H	-3.180049	0.652092	-1.132976
H	2.743532	-0.047046	1.326315
O	-0.279959	1.317056	-1.863322
H	-1.193678	1.495896	-1.556829
O	2.563085	-1.500054	-1.377314
H	2.687169	-2.431906	-1.165330
H	0.318261	1.833830	-1.263534
H	2.924525	-1.000592	-0.596474
O	-2.839923	1.522581	-0.893906
H	-3.467361	2.152741	-1.266320
O	1.398083	0.001132	2.374877
H	0.762572	-0.555916	1.911358
O	3.507606	-0.189955	0.716645
H	3.811836	0.688265	0.466381
O	1.352781	2.704555	-0.260736
H	2.095873	2.105299	-0.142793
H	0.900494	2.698135	0.609673
O	-2.285300	1.287006	1.822580
H	-2.538875	1.431419	0.890979
H	-2.008792	0.364767	1.850950
O	0.110384	2.421369	2.138817
H	-0.812599	2.076153	2.043225
H	0.097522	3.046392	2.870248

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.387021
B1	F3	1.405284
B1	F2	1.391114
B1	O5	1.491452
O5	H7	1.064882
O5	H6	1.035072
H8	O19	0.979415
H9	O17	0.964672
H10	O21	0.987891
O11	H12	0.980206
O11	H15	0.992304
O13	H16	0.994893
O13	H14	0.963682
O17	H18	0.964091
O19	H20	0.963860
O21	H22	0.962527
O23	H24	0.961875
O23	H25	0.980926
O26	H27	0.976236
O26	H28	0.963217
O29	H31	0.962190
O29	H30	0.990055

Solvation input


CPCM Dielectric	-0.09392032Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60364190	Eh
Nuclear Repulsion	1072.32257380	Eh
Electronic Energy	-2082.92621571	Eh
One Electron Energy	-3536.85167237	Eh
Two Electron Energy	1453.92545667	Eh
Potential Energy	-2014.93635271	Eh
Kinetic Energy	1004.33271080	Eh
Virial Ratio	2.00624388

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.10020	-9.66693	-0.56673
y	22.20456	-18.80736	3.39721
z	6.34863	-5.48443	0.86420
μ [Debye]			9.02573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.6036419	Eh
Dispersion correction	-0.01287515	Eh
Final Single Point Energy	-1010.51421692	Eh
CPCM Dielectric	-0.09392032	Eh
Nuclear Repulsion	1072.3225738	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF252_orca
B	-0.819642	-1.902631	-0.713963
F	-2.125815	-1.651301	-1.122266
F	-0.679336	-1.552017	0.640168
F	-0.503415	-3.243911	-0.877152
O	0.094697	-1.099525	-1.575517
H	1.109841	-1.272861	-1.469304
H	-0.075645	-0.052707	-1.669288
H	0.990233	0.891700	2.351561
H	-3.187718	0.655288	-1.133846
H	2.745415	-0.053847	1.328317
O	-0.280596	1.317062	-1.863455
H	-1.194246	1.496083	-1.557267
O	2.563711	-1.499635	-1.376561
H	2.689675	-2.431449	-1.165639
H	0.316728	1.835370	-1.264314
H	2.925470	-1.000792	-0.595219
O	-2.840607	1.522160	-0.893753
H	-3.465080	2.156718	-1.262604
O	1.396655	0.001011	2.373722
H	0.762764	-0.556256	1.908650
O	3.508934	-0.192075	0.717721
H	3.806137	0.688196	0.468497
O	1.352007	2.705956	-0.260596
H	2.097114	2.107688	-0.147367
H	0.903041	2.695246	0.611089
O	-2.286603	1.286382	1.822325
H	-2.540063	1.431507	0.890784
H	-2.011867	0.363707	1.849660
O	0.110368	2.420048	2.137550
H	-0.812686	2.075134	2.042320
H	0.097381	3.046300	2.868175

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.387682
B1	F3	1.405805
B1	F2	1.391390
B1	O5	1.491063
O5	H7	1.064724
O5	H6	1.035299
H8	O19	0.979284
H9	O17	0.964157
H10	O21	0.987368
O11	H12	0.980080
O11	H15	0.992174
O13	H16	0.995093
O13	H14	0.963656
O17	H18	0.963681
O19	H20	0.963668
O21	H22	0.961935
O23	H24	0.962252
O23	H25	0.980571
O26	H27	0.976254
O26	H28	0.963097
O29	H31	0.962379
O29	H30	0.989981

Solvation input


CPCM Dielectric	-0.09400895Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60361578	Eh
Nuclear Repulsion	1072.36705911	Eh
Electronic Energy	-2082.97067489	Eh
One Electron Energy	-3536.94320291	Eh
Two Electron Energy	1453.97252803	Eh
Potential Energy	-2014.93832000	Eh
Kinetic Energy	1004.33470422	Eh
Virial Ratio	2.00624185

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.08218	-9.65176	-0.56958
y	22.20712	-18.80187	3.40525
z	6.33136	-5.47573	0.85563
μ [Debye]			9.04117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60361578	Eh
Dispersion correction	-0.01287558	Eh
Final Single Point Energy	-1010.51420194	Eh
CPCM Dielectric	-0.09400895	Eh
Nuclear Repulsion	1072.36705911	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF252_orca
B	-0.816277	-1.901860	-0.712076
F	-2.123511	-1.652169	-1.118757
F	-0.675906	-1.551121	0.642704
F	-0.498499	-3.243558	-0.875555
O	0.096003	-1.097890	-1.574026
H	1.111295	-1.272099	-1.468059
H	-0.074948	-0.051144	-1.667345
H	0.987109	0.891024	2.351129
H	-3.191931	0.659659	-1.133162
H	2.743830	-0.057225	1.325046
O	-0.282077	1.317801	-1.862972
H	-1.195258	1.497290	-1.555773
O	2.565259	-1.499382	-1.376313
H	2.691850	-2.431042	-1.165249
H	0.315320	1.836693	-1.264715
H	2.927286	-1.001031	-0.594446
O	-2.843578	1.525438	-0.892130
H	-3.467864	2.159886	-1.260459
O	1.396244	0.001649	2.368955
H	0.763466	-0.558882	1.906647
O	3.510522	-0.197909	0.720090
H	3.808274	0.682209	0.472504
O	1.353267	2.708491	-0.262502
H	2.097112	2.108764	-0.147713
H	0.901157	2.696909	0.607464
O	-2.289152	1.285557	1.822259
H	-2.543725	1.430583	0.890953
H	-2.014724	0.362811	1.848435
O	0.110569	2.418786	2.133373
H	-0.812484	2.073636	2.039609
H	0.098228	3.044660	2.864503

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.388475
B1	F3	1.406467
B1	F2	1.391616
B1	O5	1.490497
O5	H7	1.064711
O5	H6	1.035565
H8	O19	0.979131
H9	O17	0.963857
H10	O21	0.986702
O11	H12	0.980044
O11	H15	0.991990
O13	H16	0.995356
O13	H14	0.963620
O17	H18	0.963288
O19	H20	0.963500
O21	H22	0.961542
O23	H24	0.962369
O23	H25	0.980499
O26	H27	0.976305
O26	H28	0.963045
O29	H31	0.962508
O29	H30	0.989923

Solvation input


CPCM Dielectric	-0.09407708Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60363246	Eh
Nuclear Repulsion	1072.40554299	Eh
Electronic Energy	-2083.00917545	Eh
One Electron Energy	-3537.01726111	Eh
Two Electron Energy	1454.00808566	Eh
Potential Energy	-2014.93991726	Eh
Kinetic Energy	1004.33628480	Eh
Virial Ratio	2.00624029

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.04617	-9.62750	-0.58133
y	22.20216	-18.79596	3.40620
z	6.31324	-5.45834	0.85490
μ [Debye]			9.04788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60363246	Eh
Dispersion correction	-0.01287634	Eh
Final Single Point Energy	-1010.51421514	Eh
CPCM Dielectric	-0.09407708	Eh
Nuclear Repulsion	1072.40554299	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF252_orca
B	-0.816277	-1.901860	-0.712076
F	-2.123511	-1.652169	-1.118757
F	-0.675906	-1.551121	0.642704
F	-0.498499	-3.243558	-0.875555
O	0.096003	-1.097890	-1.574026
H	1.111295	-1.272099	-1.468059
H	-0.074948	-0.051144	-1.667345
H	0.987109	0.891024	2.351129
H	-3.191931	0.659659	-1.133162
H	2.743830	-0.057225	1.325046
O	-0.282077	1.317801	-1.862972
H	-1.195258	1.497290	-1.555773
O	2.565259	-1.499382	-1.376313
H	2.691850	-2.431042	-1.165249
H	0.315320	1.836693	-1.264715
H	2.927286	-1.001031	-0.594446
O	-2.843578	1.525438	-0.892130
H	-3.467864	2.159886	-1.260459
O	1.396244	0.001649	2.368955
H	0.763466	-0.558882	1.906647
O	3.510522	-0.197909	0.720090
H	3.808274	0.682209	0.472504
O	1.353267	2.708491	-0.262502
H	2.097112	2.108764	-0.147713
H	0.901157	2.696909	0.607464
O	-2.289152	1.285557	1.822259
H	-2.543725	1.430583	0.890953
H	-2.014724	0.362811	1.848435
O	0.110569	2.418786	2.133373
H	-0.812484	2.073636	2.039609
H	0.098228	3.044660	2.864503

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.388475
B1	F3	1.406467
B1	F2	1.391616
B1	O5	1.490497
O5	H7	1.064711
O5	H6	1.035565
H8	O19	0.979131
H9	O17	0.963857
H10	O21	0.986702
O11	H12	0.980044
O11	H15	0.991990
O13	H16	0.995356
O13	H14	0.963620
O17	H18	0.963288
O19	H20	0.963500
O21	H22	0.961542
O23	H24	0.962369
O23	H25	0.980499
O26	H27	0.976305
O26	H28	0.963045
O29	H31	0.962508
O29	H30	0.989923

Solvation input


CPCM Dielectric	-0.09408879Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60361973	Eh
Nuclear Repulsion	1072.40554299	Eh
Electronic Energy	-2083.00916272	Eh
One Electron Energy	-3537.01686366	Eh
Two Electron Energy	1454.00770094	Eh
Potential Energy	-2014.93988662	Eh
Kinetic Energy	1004.33626689	Eh
Virial Ratio	2.00624029

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.04617	-9.62744	-0.58126
y	22.20216	-18.79483	3.40733
z	6.31324	-5.45900	0.85424
μ [Debye]			9.05018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60361973	Eh
Dispersion correction	-0.01287634	Eh
Final Single Point Energy	-1010.5142024	Eh
CPCM Dielectric	-0.09408879	Eh
Nuclear Repulsion	1072.40554299	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/water CONF252_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497978
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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