/8H2O/8h2O-BF3/water CONF6

Title:	/8H2O/8h2O-BF3/water CONF6_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495943
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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]

28
/8H2O/8h2O-BF3/water CONF6_orca
B	0.745493	-1.824042	0.599436
F	-0.075779	-1.421840	-0.451337
F	0.157680	-2.882062	1.281651
F	2.002784	-2.161017	0.127760
O	0.921131	-0.691709	1.585430
H	0.046236	-0.460813	2.093173
H	1.288473	0.180653	1.178470
H	-1.015252	2.458270	0.281986
H	-2.275255	-0.678252	-1.533623
O	1.794708	1.426257	0.518817
H	2.414648	1.918670	1.069274
O	-1.238692	-0.153742	2.745876
H	-1.712483	-0.989343	2.835335
H	1.028104	2.040726	0.324010
H	-1.730220	0.353192	2.052671
O	-0.261228	2.912838	-0.142268
H	-0.318914	2.624213	-1.073631
O	-2.561320	0.232654	-1.638973
H	-1.801739	0.678159	-2.064449
O	-2.349782	1.317665	0.815363
H	-3.187667	1.740475	1.029933
H	-2.483933	0.875753	-0.059974
O	2.093849	0.563906	-2.180333
H	2.007519	-0.391381	-2.098286
H	2.162952	0.871590	-1.259637
O	-0.379650	1.604884	-2.623739
H	-0.389486	2.052109	-3.475921
H	0.507352	1.182799	-2.546459

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	1.392975
B1	F3	1.389370
B1	F4	1.384489
B1	O5	1.511691
O5	H7	1.030326
O5	H6	1.037573
H8	O16	0.977331
H9	O18	0.960563
O10	H14	1.001601
O10	H11	0.964261
O12	H13	0.964733
O12	H15	0.989502
O16	H17	0.976765
O18	H19	0.977992
O20	H21	0.962736
O20	H22	0.989696
O23	H25	0.973204
O23	H24	0.962683
O26	H27	0.962456
O26	H28	0.985343

Solvation input


CPCM Dielectric	-0.07119679Eh
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	-934.31822095	Eh
Nuclear Repulsion	946.58676854	Eh
Electronic Energy	-1880.90498950	Eh
One Electron Energy	-3181.29366820	Eh
Two Electron Energy	1300.38867870	Eh
Potential Energy	-1862.83185977	Eh
Kinetic Energy	928.51363882	Eh
Virial Ratio	2.00625148

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.21912	6.67268	-1.54644
y	21.72624	-19.14548	2.58076
z	-4.76693	4.52582	-0.24111
μ [Debye]			7.67183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31822095	Eh
Dispersion correction	-0.01176386	Eh
Final Single Point Energy	-934.23249795	Eh
CPCM Dielectric	-0.07119679	Eh
Nuclear Repulsion	946.58676854	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF6_orca
B	0.745069	-1.824737	0.598441
F	-0.080973	-1.421907	-0.447977
F	0.163544	-2.885913	1.278680
F	2.000736	-2.159262	0.118146
O	0.919488	-0.693965	1.585073
H	0.044671	-0.465906	2.095203
H	1.287019	0.177994	1.178593
H	-1.016006	2.460541	0.281420
H	-2.266291	-0.679618	-1.530666
O	1.791520	1.425302	0.519242
H	2.414000	1.919346	1.064753
O	-1.239000	-0.149213	2.747532
H	-1.712853	-0.984221	2.835919
H	1.023342	2.038852	0.326332
H	-1.730105	0.359445	2.055397
O	-0.262147	2.914548	-0.143200
H	-0.321081	2.625579	-1.074234
O	-2.558376	0.230881	-1.636510
H	-1.801370	0.681158	-2.063854
O	-2.348708	1.317816	0.815083
H	-3.188504	1.738845	1.026279
H	-2.479809	0.873549	-0.059919
O	2.094849	0.565394	-2.179745
H	2.006239	-0.389944	-2.102360
H	2.159569	0.870636	-1.257873
O	-0.378031	1.605776	-2.622261
H	-0.383851	2.049813	-3.475839
H	0.506595	1.179819	-2.541164

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	1.392698
B1	F3	1.388161
B1	F4	1.385384
B1	O5	1.510798
O5	H7	1.029863
O5	H6	1.038050
H8	O16	0.977102
H9	O18	0.962042
O10	H14	1.001876
O10	H11	0.963921
O12	H13	0.964151
O12	H15	0.989428
O16	H17	0.976627
O18	H19	0.978995
O20	H21	0.962874
O20	H22	0.990045
O23	H25	0.973247
O23	H24	0.962554
O26	H27	0.962184
O26	H28	0.985180

Solvation input


CPCM Dielectric	-0.07115321Eh
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	-934.31836928	Eh
Nuclear Repulsion	946.77233634	Eh
Electronic Energy	-1881.09070562	Eh
One Electron Energy	-3181.65120536	Eh
Two Electron Energy	1300.56049974	Eh
Potential Energy	-1862.83299089	Eh
Kinetic Energy	928.51462161	Eh
Virial Ratio	2.00625057

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.21526	6.66769	-1.54757
y	21.72735	-19.15358	2.57377
z	-4.74727	4.50972	-0.23755
μ [Debye]			7.65738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31836928	Eh
Dispersion correction	-0.01177066	Eh
Final Single Point Energy	-934.23255036	Eh
CPCM Dielectric	-0.07115321	Eh
Nuclear Repulsion	946.77233634	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF6_orca
B	0.744150	-1.825473	0.597988
F	-0.084940	-1.423034	-0.446220
F	0.168647	-2.889060	1.277230
F	2.000467	-2.155874	0.113618
O	0.916524	-0.695575	1.584495
H	0.041428	-0.466229	2.094134
H	1.286178	0.174796	1.177953
H	-1.017444	2.461549	0.280876
H	-2.260210	-0.680550	-1.525683
O	1.788687	1.423566	0.518307
H	2.413298	1.918362	1.060367
O	-1.240267	-0.146672	2.748641
H	-1.714099	-0.981336	2.837592
H	1.021773	2.038471	0.323497
H	-1.729977	0.361219	2.054876
O	-0.263504	2.915769	-0.143064
H	-0.322006	2.626745	-1.074131
O	-2.553455	0.229939	-1.634053
H	-1.795483	0.680004	-2.060988
O	-2.348232	1.317501	0.815200
H	-3.188537	1.738402	1.024883
H	-2.478332	0.874127	-0.060847
O	2.093782	0.565182	-2.178936
H	2.004635	-0.390201	-2.104372
H	2.157777	0.869567	-1.256631
O	-0.376851	1.606342	-2.620702
H	-0.383252	2.050317	-3.474155
H	0.508789	1.182757	-2.539432

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	1.392737
B1	F3	1.387008
B1	F4	1.386402
B1	O5	1.509827
O5	H7	1.029304
O5	H6	1.038328
H8	O16	0.976968
H9	O18	0.962667
O10	H14	1.002106
O10	H11	0.963738
O12	H13	0.963895
O12	H15	0.989484
O16	H17	0.976649
O18	H19	0.979466
O20	H21	0.962932
O20	H22	0.990437
O23	H25	0.973341
O23	H24	0.962426
O26	H27	0.962048
O26	H28	0.985082

Solvation input


CPCM Dielectric	-0.07112085Eh
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	-934.31846207	Eh
Nuclear Repulsion	947.04963264	Eh
Electronic Energy	-1881.36809471	Eh
One Electron Energy	-3182.19920684	Eh
Two Electron Energy	1300.83111213	Eh
Potential Energy	-1862.83577047	Eh
Kinetic Energy	928.51730840	Eh
Virial Ratio	2.00624776

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.21059	6.66587	-1.54472
y	21.73236	-19.15784	2.57453
z	-4.74243	4.50049	-0.24194
μ [Debye]			7.65621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31846207	Eh
Dispersion correction	-0.01177922	Eh
Final Single Point Energy	-934.23253191	Eh
CPCM Dielectric	-0.07112085	Eh
Nuclear Repulsion	947.04963264	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF6_orca
B	0.743898	-1.825989	0.597514
F	-0.086055	-1.424793	-0.446797
F	0.171855	-2.890625	1.276306
F	2.002134	-2.152828	0.113415
O	0.913940	-0.696520	1.583654
H	0.038409	-0.464944	2.092079
H	1.284924	0.172422	1.176610
H	-1.018452	2.464014	0.281331
H	-2.248622	-0.680384	-1.522905
O	1.786548	1.421425	0.514259
H	2.411962	1.916202	1.055323
O	-1.241501	-0.146298	2.748592
H	-1.717301	-0.980069	2.836112
H	1.018134	2.035715	0.323005
H	-1.731357	0.365502	2.057342
O	-0.264051	2.917478	-0.142776
H	-0.323516	2.628859	-1.074005
O	-2.546638	0.228677	-1.628809
H	-1.792196	0.682645	-2.058439
O	-2.347243	1.318501	0.815963
H	-3.189264	1.737475	1.022684
H	-2.474919	0.871707	-0.059210
O	2.090819	0.564448	-2.179370
H	2.003110	-0.391084	-2.105863
H	2.155107	0.869087	-1.257018
O	-0.376558	1.609038	-2.618646
H	-0.380220	2.051214	-3.473118
H	0.506610	1.179734	-2.536817

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	1.392970
B1	F3	1.386161
B1	F4	1.387203
B1	O5	1.509002
O5	H7	1.028773
O5	H6	1.038594
H8	O16	0.977045
H9	O18	0.962508
O10	H14	1.002193
O10	H11	0.963689
O12	H13	0.963960
O12	H15	0.989810
O16	H17	0.976742
O18	H19	0.979720
O20	H21	0.962950
O20	H22	0.990885
O23	H25	0.973484
O23	H24	0.962360
O26	H27	0.962110
O26	H28	0.985385

Solvation input


CPCM Dielectric	-0.07104413Eh
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	-934.31861533	Eh
Nuclear Repulsion	947.40426462	Eh
Electronic Energy	-1881.72287995	Eh
One Electron Energy	-3182.90405468	Eh
Two Electron Energy	1301.18117472	Eh
Potential Energy	-1862.83776157	Eh
Kinetic Energy	928.51914624	Eh
Virial Ratio	2.00624593

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.21835	6.66727	-1.55108
y	21.73309	-19.16263	2.57047
z	-4.74174	4.49523	-0.24650
μ [Debye]			7.65664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31861533	Eh
Dispersion correction	-0.01179097	Eh
Final Single Point Energy	-934.2325454	Eh
CPCM Dielectric	-0.07104413	Eh
Nuclear Repulsion	947.40426462	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF6_orca
B	0.743898	-1.825989	0.597514
F	-0.086055	-1.424793	-0.446797
F	0.171855	-2.890625	1.276306
F	2.002134	-2.152828	0.113415
O	0.913940	-0.696520	1.583654
H	0.038409	-0.464944	2.092079
H	1.284924	0.172422	1.176610
H	-1.018452	2.464014	0.281331
H	-2.248622	-0.680384	-1.522905
O	1.786548	1.421425	0.514259
H	2.411962	1.916202	1.055323
O	-1.241501	-0.146298	2.748592
H	-1.717301	-0.980069	2.836112
H	1.018134	2.035715	0.323005
H	-1.731357	0.365502	2.057342
O	-0.264051	2.917478	-0.142776
H	-0.323516	2.628859	-1.074005
O	-2.546638	0.228677	-1.628809
H	-1.792196	0.682645	-2.058439
O	-2.347243	1.318501	0.815963
H	-3.189264	1.737475	1.022684
H	-2.474919	0.871707	-0.059210
O	2.090819	0.564448	-2.179370
H	2.003110	-0.391084	-2.105863
H	2.155107	0.869087	-1.257018
O	-0.376558	1.609038	-2.618646
H	-0.380220	2.051214	-3.473118
H	0.506610	1.179734	-2.536817

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	1.392970
B1	F3	1.386161
B1	F4	1.387203
B1	O5	1.509002
O5	H7	1.028773
O5	H6	1.038594
H8	O16	0.977045
H9	O18	0.962508
O10	H14	1.002193
O10	H11	0.963689
O12	H13	0.963960
O12	H15	0.989810
O16	H17	0.976742
O18	H19	0.979720
O20	H21	0.962950
O20	H22	0.990885
O23	H25	0.973484
O23	H24	0.962360
O26	H27	0.962110
O26	H28	0.985385

Solvation input


CPCM Dielectric	-0.07105537Eh
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	-934.31863633	Eh
Nuclear Repulsion	947.40426462	Eh
Electronic Energy	-1881.72290095	Eh
One Electron Energy	-3182.90334044	Eh
Two Electron Energy	1301.18043948	Eh
Potential Energy	-1862.83691217	Eh
Kinetic Energy	928.51827584	Eh
Virial Ratio	2.00624690

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.21835	6.66709	-1.55126
y	21.73309	-19.16285	2.57024
z	-4.74174	4.49566	-0.24607
μ [Debye]			7.65629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31863633	Eh
Dispersion correction	-0.01179097	Eh
Final Single Point Energy	-934.2325664	Eh
CPCM Dielectric	-0.07105537	Eh
Nuclear Repulsion	947.40426462	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