/9H2O/9Agua-BF3/water CONF134

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF134_orca
B	-0.077055	-2.018303	-0.005659
F	0.688921	-3.172713	0.011724
F	-1.431004	-2.314319	0.069123
F	0.276462	-1.205804	1.097112
O	0.178918	-1.301719	-1.282185
H	-0.325653	-0.372661	-1.440768
H	1.166989	-1.241231	-1.582199
H	-1.250814	-0.050354	1.897372
H	3.290295	0.955402	-0.093211
H	-0.500236	2.937115	0.536029
O	2.564555	-1.216771	-2.060935
H	3.079447	-0.501635	-1.596745
O	-1.014352	0.811356	-1.671488
H	-1.902329	0.689729	-1.252411
H	2.965724	-2.045188	-1.776380
H	-0.573862	1.525884	-1.154087
O	3.903273	0.692480	-0.821996
H	3.899883	1.439441	-1.428444
O	-2.065503	0.437225	2.071936
H	-2.478284	-0.003458	2.819383
O	0.183324	2.699050	-0.141289
H	0.413416	3.519907	-0.589419
O	-1.701030	3.144309	1.701938
H	-1.845829	2.211810	1.955598
H	-2.478593	3.368484	1.181397
O	-3.358330	0.398772	-0.391772
H	-2.988555	0.384175	0.512617
H	-3.549687	-0.524608	-0.585919
O	2.170656	1.323574	1.131584
H	1.493224	1.870886	0.680509
H	1.725857	0.482996	1.282057

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	1.414649
B1	O5	1.486114
B1	F2	1.385527
B1	F3	1.387947
O5	H7	1.034385
O5	H6	1.069060
H8	O19	0.965362
H9	O17	0.987926
H10	O21	0.991307
O11	H15	0.963422
O11	H12	0.995995
O13	H16	0.986045
O13	H14	0.989405
O17	H18	0.962155
O19	H20	0.960868
O21	H22	0.963104
O23	H24	0.977172
O23	H25	0.962196
O26	H28	0.962778
O26	H27	0.977172
O29	H31	0.962839
O29	H30	0.980782

Solvation input


CPCM Dielectric	-0.08593842Eh
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	-1010.60524329	Eh
Nuclear Repulsion	1072.12506732	Eh
Electronic Energy	-2082.73031061	Eh
One Electron Energy	-3536.66004956	Eh
Two Electron Energy	1453.92973895	Eh
Potential Energy	-2014.95304787	Eh
Kinetic Energy	1004.34780458	Eh
Virial Ratio	2.00623035

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.38564	-1.63368	-1.24804
y	22.88506	-20.06716	2.81791
z	-1.60168	2.17180	0.57012
μ [Debye]			7.96651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60524329	Eh
Dispersion correction	-0.01289954	Eh
Final Single Point Energy	-1010.51372838	Eh
CPCM Dielectric	-0.08593842	Eh
Nuclear Repulsion	1072.12506732	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF134_orca
B	-0.077128	-2.017292	-0.006223
F	0.688835	-3.172241	0.012245
F	-1.431140	-2.313856	0.067763
F	0.275677	-1.204749	1.096695
O	0.180180	-1.301195	-1.282575
H	-0.325220	-0.372282	-1.441949
H	1.168552	-1.241342	-1.582735
H	-1.251146	-0.053740	1.897111
H	3.291496	0.953729	-0.090756
H	-0.500816	2.936260	0.534920
O	2.565277	-1.216024	-2.061560
H	3.079989	-0.502764	-1.593899
O	-1.014469	0.810239	-1.673225
H	-1.902175	0.688796	-1.253255
H	2.966972	-2.045662	-1.780423
H	-0.574715	1.525007	-1.155390
O	3.903166	0.692121	-0.821147
H	3.899565	1.441079	-1.425524
O	-2.064647	0.436079	2.071806
H	-2.475712	-0.002630	2.823671
O	0.182073	2.697663	-0.142508
H	0.412440	3.518297	-0.590683
O	-1.699530	3.145354	1.701697
H	-1.848358	2.212627	1.952315
H	-2.478682	3.376253	1.185243
O	-3.358493	0.398564	-0.390438
H	-2.988862	0.383211	0.514003
H	-3.550806	-0.524609	-0.584399
O	2.169520	1.323295	1.132653
H	1.493990	1.871370	0.679818
H	1.723997	0.482268	1.280292

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	1.414611
B1	O5	1.485960
B1	F2	1.385983
B1	F3	1.388082
O5	H7	1.034678
O5	H6	1.069443
H8	O19	0.965518
H9	O17	0.987952
H10	O21	0.991047
O11	H15	0.963689
O11	H12	0.996180
O13	H16	0.986119
O13	H14	0.989518
O17	H18	0.962405
O19	H20	0.962674
O21	H22	0.963000
O23	H24	0.977210
O23	H25	0.962869
O26	H28	0.962732
O26	H27	0.977178
O29	H31	0.963127
O29	H30	0.980707

Solvation input


CPCM Dielectric	-0.08592715Eh
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	-1010.60524753	Eh
Nuclear Repulsion	1072.13435605	Eh
Electronic Energy	-2082.73960358	Eh
One Electron Energy	-3536.69469093	Eh
Two Electron Energy	1453.95508735	Eh
Potential Energy	-2014.94335490	Eh
Kinetic Energy	1004.33810737	Eh
Virial Ratio	2.00624007

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.38593	-1.63380	-1.24787
y	22.88089	-20.05682	2.82406
z	-1.59470	2.16750	0.57280
μ [Debye]			7.98165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60524753	Eh
Dispersion correction	-0.01289816	Eh
Final Single Point Energy	-1010.51371507	Eh
CPCM Dielectric	-0.08592715	Eh
Nuclear Repulsion	1072.13435605	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF134_orca
B	-0.076983	-2.016010	-0.007991
F	0.688765	-3.171875	0.011695
F	-1.431185	-2.312923	0.064533
F	0.274550	-1.204012	1.095708
O	0.182472	-1.300093	-1.283510
H	-0.324782	-0.371467	-1.444199
H	1.171377	-1.241070	-1.584028
H	-1.251607	-0.055656	1.897097
H	3.289030	0.952466	-0.089157
H	-0.502485	2.935805	0.532914
O	2.566291	-1.215874	-2.062967
H	3.081068	-0.500619	-1.597665
O	-1.015113	0.808036	-1.676013
H	-1.902217	0.687017	-1.254550
H	2.970678	-2.044505	-1.782154
H	-0.576134	1.523274	-1.157773
O	3.902697	0.689445	-0.817147
H	3.903486	1.439702	-1.420237
O	-2.063704	0.436390	2.073497
H	-2.472082	-0.002743	2.828088
O	0.179294	2.695204	-0.144791
H	0.410610	3.514975	-0.593893
O	-1.698777	3.149534	1.701300
H	-1.846274	2.216433	1.951306
H	-2.480154	3.381838	1.188228
O	-3.358809	0.398618	-0.387589
H	-2.988798	0.383384	0.516799
H	-3.551629	-0.524663	-0.580453
O	2.166987	1.321866	1.134569
H	1.492285	1.870758	0.681793
H	1.720973	0.480575	1.280299

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	1.414591
B1	O5	1.485531
B1	F2	1.386644
B1	F3	1.388265
O5	H7	1.035243
O5	H6	1.070268
H8	O19	0.965778
H9	O17	0.987794
H10	O21	0.990957
O11	H15	0.963854
O11	H12	0.996540
O13	H16	0.986327
O13	H14	0.989561
O17	H18	0.962603
O19	H20	0.963856
O21	H22	0.962925
O23	H24	0.977208
O23	H25	0.963202
O26	H28	0.962717
O26	H27	0.977271
O29	H31	0.963294
O29	H30	0.980567

Solvation input


CPCM Dielectric	-0.08595544Eh
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	-1010.60524476	Eh
Nuclear Repulsion	1072.11594930	Eh
Electronic Energy	-2082.72119406	Eh
One Electron Energy	-3536.67398039	Eh
Two Electron Energy	1453.95278633	Eh
Potential Energy	-2014.93801654	Eh
Kinetic Energy	1004.33277178	Eh
Virial Ratio	2.00624541

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.39236	-1.62921	-1.23685
y	22.87737	-20.04144	2.83593
z	-1.58140	2.15088	0.56947
μ [Debye]			7.99621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60524476	Eh
Dispersion correction	-0.01289612	Eh
Final Single Point Energy	-1010.51372257	Eh
CPCM Dielectric	-0.08595544	Eh
Nuclear Repulsion	1072.1159493	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF134_orca
B	-0.076983	-2.016010	-0.007991
F	0.688765	-3.171875	0.011695
F	-1.431185	-2.312923	0.064533
F	0.274550	-1.204012	1.095708
O	0.182472	-1.300093	-1.283510
H	-0.324782	-0.371467	-1.444199
H	1.171377	-1.241070	-1.584028
H	-1.251607	-0.055656	1.897097
H	3.289030	0.952466	-0.089157
H	-0.502485	2.935805	0.532914
O	2.566291	-1.215874	-2.062967
H	3.081068	-0.500619	-1.597665
O	-1.015113	0.808036	-1.676013
H	-1.902217	0.687017	-1.254550
H	2.970678	-2.044505	-1.782154
H	-0.576134	1.523274	-1.157773
O	3.902697	0.689445	-0.817147
H	3.903486	1.439702	-1.420237
O	-2.063704	0.436390	2.073497
H	-2.472082	-0.002743	2.828088
O	0.179294	2.695204	-0.144791
H	0.410610	3.514975	-0.593893
O	-1.698777	3.149534	1.701300
H	-1.846274	2.216433	1.951306
H	-2.480154	3.381838	1.188228
O	-3.358809	0.398618	-0.387589
H	-2.988798	0.383384	0.516799
H	-3.551629	-0.524663	-0.580453
O	2.166987	1.321866	1.134569
H	1.492285	1.870758	0.681793
H	1.720973	0.480575	1.280299

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	1.414591
B1	O5	1.485531
B1	F2	1.386644
B1	F3	1.388265
O5	H7	1.035243
O5	H6	1.070268
H8	O19	0.965778
H9	O17	0.987794
H10	O21	0.990957
O11	H15	0.963854
O11	H12	0.996540
O13	H16	0.986327
O13	H14	0.989561
O17	H18	0.962603
O19	H20	0.963856
O21	H22	0.962925
O23	H24	0.977208
O23	H25	0.963202
O26	H28	0.962717
O26	H27	0.977271
O29	H31	0.963294
O29	H30	0.980567

Solvation input


CPCM Dielectric	-0.08595525Eh
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	-1010.60526048	Eh
Nuclear Repulsion	1072.11594930	Eh
Electronic Energy	-2082.72120978	Eh
One Electron Energy	-3536.67481175	Eh
Two Electron Energy	1453.95360197	Eh
Potential Energy	-2014.93913758	Eh
Kinetic Energy	1004.33387710	Eh
Virial Ratio	2.00624432

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.39236	-1.62905	-1.23669
y	22.87737	-20.04116	2.83621
z	-1.58140	2.15068	0.56928
μ [Debye]			7.99661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60526048	Eh
Dispersion correction	-0.01289612	Eh
Final Single Point Energy	-1010.51373829	Eh
CPCM Dielectric	-0.08595525	Eh
Nuclear Repulsion	1072.1159493	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/water CONF134_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497950
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