/9H2O/9Agua-BF3/water CONF81

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF81_orca
B	0.812637	-1.710896	-1.421251
F	0.821194	-2.069436	-0.077082
F	1.947060	-0.935483	-1.711623
F	0.810072	-2.849136	-2.215875
O	-0.407463	-0.903992	-1.719604
H	-0.246836	-0.002756	-2.197045
H	-1.147581	-0.785087	-0.959136
H	-0.638267	2.696102	-0.291971
H	2.910325	1.481460	0.724411
H	1.244365	0.435615	1.892200
O	-2.157038	-0.592954	-0.017445
H	-2.185362	0.371159	0.184729
O	-0.043934	1.308401	-2.865416
H	0.823280	1.278543	-3.285219
H	-1.880049	-1.032366	0.824065
H	0.050678	1.956200	-2.113748
O	2.020178	1.181462	0.511284
H	2.133686	0.533131	-0.195195
O	0.185711	2.914548	-0.772673
H	0.876496	2.424298	-0.292829
O	0.749367	0.099392	2.672270
H	1.408002	-0.052642	3.358039
O	-1.287531	-1.737992	2.270988
H	-0.879882	-2.552487	1.960274
H	-0.533185	-1.139197	2.441655
O	-1.328755	1.817872	3.153259
H	-1.992727	1.220381	3.512283
H	-0.532412	1.253001	3.049241
O	-2.057200	2.051472	0.593468
H	-2.872231	2.560474	0.537946
H	-1.818528	2.014915	1.555236

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	F2	1.391192
B1	F3	1.404456
B1	F4	1.388173
B1	O5	1.492901
O5	H6	1.032462
O5	H7	1.067813
H8	O19	0.978638
H9	O17	0.963215
H10	O21	0.983147
O11	H12	0.985490
O11	H15	0.988911
O13	H16	0.996795
O13	H14	0.963943
O17	H18	0.965572
O19	H20	0.973540
O21	H22	0.962909
O23	H24	0.962353
O23	H25	0.978121
O26	H28	0.981866
O26	H27	0.962680
O29	H31	0.991614
O29	H30	0.962518

Solvation input


CPCM Dielectric	-0.08905947Eh
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	-1010.60882129	Eh
Nuclear Repulsion	1086.71497520	Eh
Electronic Energy	-2097.32379648	Eh
One Electron Energy	-3566.26719568	Eh
Two Electron Energy	1468.94339920	Eh
Potential Energy	-2014.93172782	Eh
Kinetic Energy	1004.32290654	Eh
Virial Ratio	2.00625886

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.07779	10.17399	1.09620
y	19.78535	-17.28470	2.50065
z	16.02446	-12.66387	3.36059
μ [Debye]			11.00585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60882129	Eh
Dispersion correction	-0.01334215	Eh
Final Single Point Energy	-1010.51427906	Eh
CPCM Dielectric	-0.08905947	Eh
Nuclear Repulsion	1086.7149752	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF81_orca
B	0.813813	-1.710395	-1.424773
F	0.820842	-2.073475	-0.082653
F	1.947947	-0.934290	-1.712737
F	0.812663	-2.846645	-2.223583
O	-0.407898	-0.904348	-1.722243
H	-0.248575	-0.001952	-2.198665
H	-1.148062	-0.786021	-0.961164
H	-0.636337	2.694780	-0.291068
H	2.909978	1.479950	0.722438
H	1.241712	0.435278	1.895035
O	-2.157206	-0.594909	-0.020217
H	-2.184050	0.368876	0.185082
O	-0.045141	1.309083	-2.866017
H	0.822997	1.277004	-3.283241
H	-1.879486	-1.034772	0.821208
H	0.049768	1.956838	-2.114399
O	2.019069	1.179408	0.511938
H	2.131929	0.532445	-0.195734
O	0.187077	2.914290	-0.772506
H	0.878609	2.423992	-0.293378
O	0.748339	0.100200	2.675623
H	1.406857	-0.049346	3.361507
O	-1.286516	-1.736693	2.270322
H	-0.878272	-2.553016	1.964864
H	-0.532061	-1.139317	2.444184
O	-1.326898	1.821955	3.153849
H	-1.995685	1.234764	3.521682
H	-0.537012	1.248969	3.053549
O	-2.054248	2.049573	0.593709
H	-2.871285	2.555616	0.536448
H	-1.818765	2.016189	1.556137

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	F2	1.390382
B1	F3	1.404109
B1	F4	1.388943
B1	O5	1.493579
O5	H6	1.032802
O5	H7	1.068216
H8	O19	0.978763
H9	O17	0.963512
H10	O21	0.982350
O11	H12	0.985774
O11	H15	0.989244
O13	H16	0.996757
O13	H14	0.963726
O17	H18	0.965452
O19	H20	0.973741
O21	H22	0.962521
O23	H24	0.962471
O23	H25	0.977900
O26	H28	0.980965
O26	H27	0.963001
O29	H31	0.991380
O29	H30	0.962761

Solvation input


CPCM Dielectric	-0.08916008Eh
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	-1010.60877648	Eh
Nuclear Repulsion	1086.50587252	Eh
Electronic Energy	-2097.11464901	Eh
One Electron Energy	-3565.86195184	Eh
Two Electron Energy	1468.74730284	Eh
Potential Energy	-2014.93249399	Eh
Kinetic Energy	1004.32371751	Eh
Virial Ratio	2.00625800

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.09541	10.17773	1.08233
y	19.78465	-17.28346	2.50118
z	16.07745	-12.68813	3.38932
μ [Debye]			11.05459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60877648	Eh
Dispersion correction	-0.01333418	Eh
Final Single Point Energy	-1010.5142816	Eh
CPCM Dielectric	-0.08916008	Eh
Nuclear Repulsion	1086.50587252	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF81_orca
B	0.813813	-1.710395	-1.424773
F	0.820842	-2.073475	-0.082653
F	1.947947	-0.934290	-1.712737
F	0.812663	-2.846645	-2.223583
O	-0.407898	-0.904348	-1.722243
H	-0.248575	-0.001952	-2.198665
H	-1.148062	-0.786021	-0.961164
H	-0.636337	2.694780	-0.291068
H	2.909978	1.479950	0.722438
H	1.241712	0.435278	1.895035
O	-2.157206	-0.594909	-0.020217
H	-2.184050	0.368876	0.185082
O	-0.045141	1.309083	-2.866017
H	0.822997	1.277004	-3.283241
H	-1.879486	-1.034772	0.821208
H	0.049768	1.956838	-2.114399
O	2.019069	1.179408	0.511938
H	2.131929	0.532445	-0.195734
O	0.187077	2.914290	-0.772506
H	0.878609	2.423992	-0.293378
O	0.748339	0.100200	2.675623
H	1.406857	-0.049346	3.361507
O	-1.286516	-1.736693	2.270322
H	-0.878272	-2.553016	1.964864
H	-0.532061	-1.139317	2.444184
O	-1.326898	1.821955	3.153849
H	-1.995685	1.234764	3.521682
H	-0.537012	1.248969	3.053549
O	-2.054248	2.049573	0.593709
H	-2.871285	2.555616	0.536448
H	-1.818765	2.016189	1.556137

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	F2	1.390382
B1	F3	1.404109
B1	F4	1.388943
B1	O5	1.493579
O5	H6	1.032802
O5	H7	1.068216
H8	O19	0.978763
H9	O17	0.963512
H10	O21	0.982350
O11	H12	0.985774
O11	H15	0.989244
O13	H16	0.996757
O13	H14	0.963726
O17	H18	0.965452
O19	H20	0.973741
O21	H22	0.962521
O23	H24	0.962471
O23	H25	0.977900
O26	H28	0.980965
O26	H27	0.963001
O29	H31	0.991380
O29	H30	0.962761

Solvation input


CPCM Dielectric	-0.08916052Eh
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	-1010.60878185	Eh
Nuclear Repulsion	1086.50587252	Eh
Electronic Energy	-2097.11465437	Eh
One Electron Energy	-3565.86228908	Eh
Two Electron Energy	1468.74763471	Eh
Potential Energy	-2014.93288884	Eh
Kinetic Energy	1004.32410700	Eh
Virial Ratio	2.00625762

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.09541	10.17774	1.08233
y	19.78465	-17.28350	2.50115
z	16.07745	-12.68811	3.38934
μ [Debye]			11.05457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60878185	Eh
Dispersion correction	-0.01333418	Eh
Final Single Point Energy	-1010.51428696	Eh
CPCM Dielectric	-0.08916052	Eh
Nuclear Repulsion	1086.50587252	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/water CONF81_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498059
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 )

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