/6H2O/6Agua-BF3/water CONF7

Title:	/6H2O/6Agua-BF3/water CONF7_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498145
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12BF3O6
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]

22
/6H2O/6Agua-BF3/water CONF7_orca
B	1.612002	0.434819	0.032038
F	1.822007	-0.370811	1.149202
F	0.717359	1.459366	0.334779
F	2.815239	0.968163	-0.412256
O	1.053257	-0.423304	-1.072973
H	0.533723	-1.273209	-0.776332
H	0.440288	0.076531	-1.747071
H	-2.075172	1.912609	-0.361374
H	-1.887355	-0.740553	1.459287
H	-0.981265	0.726877	2.758993
O	-0.513611	0.733809	-2.650412
H	-0.140458	1.579321	-2.919931
O	-0.298571	-2.442035	-0.441938
H	-1.102043	-2.026304	-0.043177
H	-1.278184	0.960715	-2.060924
H	0.129846	-2.910773	0.278474
O	-2.313025	-1.034973	0.619933
H	-3.119971	-1.492421	0.876034
O	-2.494507	1.257289	-0.922317
H	-2.505800	0.448583	-0.372273
O	-0.969297	-0.228841	2.814004
H	-0.070212	-0.461439	2.566480

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	F3	1.393461
B1	F4	1.389112
B1	O5	1.506526
B1	F2	1.393269
O5	H7	1.039218
O5	H6	1.039351
H8	O19	0.959137
H9	O17	0.986100
H10	O21	0.957375
O11	H15	0.991743
O11	H12	0.962691
O13	H16	0.960338
O13	H14	0.988640
O17	H18	0.962293
O19	H20	0.978101
O21	H22	0.961106

Solvation input


CPCM Dielectric	-0.06991179Eh
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	-781.73222104	Eh
Nuclear Repulsion	682.70284470	Eh
Electronic Energy	-1464.43506574	Eh
One Electron Energy	-2444.02952543	Eh
Two Electron Energy	979.59445969	Eh
Potential Energy	-1558.67653638	Eh
Kinetic Energy	776.94431533	Eh
Virial Ratio	2.00616248

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.39155	15.57310	-2.81845
y	-5.54980	5.00582	-0.54398
z	-1.09167	2.38099	1.28933
μ [Debye]			7.99835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.73222104	Eh
Dispersion correction	-0.00855191	Eh
Final Single Point Energy	-781.66700574	Eh
CPCM Dielectric	-0.06991179	Eh
Nuclear Repulsion	682.7028447	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF7_orca
B	1.614967	0.434148	0.031746
F	1.827903	-0.373730	1.146487
F	0.724713	1.458937	0.340845
F	2.816817	0.965054	-0.417861
O	1.051479	-0.423022	-1.070632
H	0.532221	-1.271925	-0.774681
H	0.439971	0.077891	-1.745826
H	-2.082864	1.916768	-0.355288
H	-1.887731	-0.747849	1.457875
H	-0.984882	0.730850	2.758356
O	-0.514133	0.735509	-2.650460
H	-0.139780	1.582456	-2.917721
O	-0.297830	-2.442162	-0.437166
H	-1.102716	-2.025414	-0.042591
H	-1.280128	0.960648	-2.061160
H	0.131198	-2.907261	0.289443
O	-2.317293	-1.035678	0.617208
H	-3.124524	-1.493710	0.873929
O	-2.494260	1.257152	-0.922827
H	-2.502743	0.444678	-0.376665
O	-0.968833	-0.230406	2.807837
H	-0.067300	-0.459510	2.557389

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	F3	1.392224
B1	F4	1.388687
B1	O5	1.505821
B1	F2	1.393074
O5	H7	1.039588
O5	H6	1.038197
H8	O19	0.962518
H9	O17	0.986960
H10	O21	0.962662
O11	H15	0.992326
O11	H12	0.963788
O13	H16	0.963505
O13	H14	0.988539
O17	H18	0.962975
O19	H20	0.979019
O21	H22	0.963314

Solvation input


CPCM Dielectric	-0.07004684Eh
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	-781.73235911	Eh
Nuclear Repulsion	682.62184919	Eh
Electronic Energy	-1464.35420830	Eh
One Electron Energy	-2443.89817233	Eh
Two Electron Energy	979.54396403	Eh
Potential Energy	-1558.65483721	Eh
Kinetic Energy	776.92247810	Eh
Virial Ratio	2.00619094

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.42923	15.59909	-2.83014
y	-5.53029	5.00018	-0.53011
z	-1.08134	2.38293	1.30159
μ [Debye]			8.03178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.73235911	Eh
Dispersion correction	-0.0085515	Eh
Final Single Point Energy	-781.66706367	Eh
CPCM Dielectric	-0.07004684	Eh
Nuclear Repulsion	682.62184919	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF7_orca
B	1.618298	0.432985	0.031214
F	1.837834	-0.376615	1.143570
F	0.730146	1.455852	0.347866
F	2.816866	0.964889	-0.425214
O	1.049289	-0.423006	-1.068560
H	0.531192	-1.271424	-0.772329
H	0.438708	0.078216	-1.744465
H	-2.090981	1.918617	-0.352456
H	-1.891171	-0.745694	1.452935
H	-0.988042	0.729746	2.755944
O	-0.515045	0.738241	-2.648837
H	-0.137515	1.584309	-2.915672
O	-0.296450	-2.443864	-0.430345
H	-1.103732	-2.027281	-0.040667
H	-1.279054	0.965830	-2.057237
H	0.132826	-2.901778	0.302069
O	-2.321335	-1.037406	0.613239
H	-3.128572	-1.494461	0.872682
O	-2.494306	1.255089	-0.923099
H	-2.501741	0.441976	-0.377079
O	-0.967881	-0.233459	2.799201
H	-0.065080	-0.457333	2.545467

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	F3	1.391165
B1	F4	1.388457
B1	O5	1.505322
B1	F2	1.393192
O5	H7	1.039654
O5	H6	1.037300
H8	O19	0.963625
H9	O17	0.987535
H10	O21	0.964387
O11	H15	0.992722
O11	H12	0.964137
O13	H16	0.964569
O13	H14	0.988481
O17	H18	0.963245
O19	H20	0.979462
O21	H22	0.964132

Solvation input


CPCM Dielectric	-0.07016578Eh
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	-781.73243501	Eh
Nuclear Repulsion	682.66137600	Eh
Electronic Energy	-1464.39381102	Eh
One Electron Energy	-2443.97192482	Eh
Two Electron Energy	979.57811380	Eh
Potential Energy	-1558.63713860	Eh
Kinetic Energy	776.90470359	Eh
Virial Ratio	2.00621406

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.46965	15.62623	-2.84342
y	-5.50225	4.99774	-0.50451
z	-1.06781	2.38375	1.31594
μ [Debye]			8.06647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.73243501	Eh
Dispersion correction	-0.00855481	Eh
Final Single Point Energy	-781.66709118	Eh
CPCM Dielectric	-0.07016578	Eh
Nuclear Repulsion	682.661376	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF7_orca
B	1.620650	0.432053	0.030869
F	1.847120	-0.378867	1.141137
F	0.731687	1.451519	0.353349
F	2.815654	0.967411	-0.430490
O	1.048325	-0.423390	-1.067177
H	0.531084	-1.271300	-0.770066
H	0.438330	0.078156	-1.743322
H	-2.092128	1.918311	-0.350428
H	-1.893285	-0.748534	1.450248
H	-0.986692	0.729987	2.746714
O	-0.514848	0.741235	-2.646475
H	-0.137874	1.588611	-2.909939
O	-0.295691	-2.445031	-0.423581
H	-1.103761	-2.028479	-0.035635
H	-1.280781	0.965567	-2.055299
H	0.134195	-2.898351	0.311347
O	-2.325305	-1.036883	0.609909
H	-3.132695	-1.493797	0.869249
O	-2.493833	1.255211	-0.922398
H	-2.502739	0.441179	-0.377279
O	-0.967770	-0.233063	2.790916
H	-0.065384	-0.458116	2.536567

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	F3	1.390525
B1	F4	1.388342
B1	O5	1.505006
B1	F2	1.393404
O5	H7	1.039622
O5	H6	1.036709
H8	O19	0.963441
H9	O17	0.987905
H10	O21	0.964250
O11	H15	0.993211
O11	H12	0.964141
O13	H16	0.964583
O13	H14	0.988430
O17	H18	0.963279
O19	H20	0.979736
O21	H22	0.964180

Solvation input


CPCM Dielectric	-0.07018902Eh
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	-781.73248652	Eh
Nuclear Repulsion	682.79102348	Eh
Electronic Energy	-1464.52351000	Eh
One Electron Energy	-2444.22661493	Eh
Two Electron Energy	979.70310494	Eh
Potential Energy	-1558.64349528	Eh
Kinetic Energy	776.91100876	Eh
Virial Ratio	2.00620596

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.49487	15.64538	-2.84950
y	-5.49339	4.99078	-0.50262
z	-1.06051	2.38337	1.32286
μ [Debye]			8.08685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.73248652	Eh
Dispersion correction	-0.00856105	Eh
Final Single Point Energy	-781.66710908	Eh
CPCM Dielectric	-0.07018902	Eh
Nuclear Repulsion	682.79102348	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF7_orca
B	1.620650	0.432053	0.030869
F	1.847120	-0.378867	1.141137
F	0.731687	1.451519	0.353349
F	2.815654	0.967411	-0.430490
O	1.048325	-0.423390	-1.067177
H	0.531084	-1.271300	-0.770066
H	0.438330	0.078156	-1.743322
H	-2.092128	1.918311	-0.350428
H	-1.893285	-0.748534	1.450248
H	-0.986692	0.729987	2.746714
O	-0.514848	0.741235	-2.646475
H	-0.137874	1.588611	-2.909939
O	-0.295691	-2.445031	-0.423581
H	-1.103761	-2.028479	-0.035635
H	-1.280781	0.965567	-2.055299
H	0.134195	-2.898351	0.311347
O	-2.325305	-1.036883	0.609909
H	-3.132695	-1.493797	0.869249
O	-2.493833	1.255211	-0.922398
H	-2.502739	0.441179	-0.377279
O	-0.967770	-0.233063	2.790916
H	-0.065384	-0.458116	2.536567

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	F3	1.390525
B1	F4	1.388342
B1	O5	1.505006
B1	F2	1.393404
O5	H7	1.039622
O5	H6	1.036709
H8	O19	0.963441
H9	O17	0.987905
H10	O21	0.964250
O11	H15	0.993211
O11	H12	0.964141
O13	H16	0.964583
O13	H14	0.988430
O17	H18	0.963279
O19	H20	0.979736
O21	H22	0.964180

Solvation input


CPCM Dielectric	-0.07018769Eh
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	-781.73246422	Eh
Nuclear Repulsion	682.79102348	Eh
Electronic Energy	-1464.52348770	Eh
One Electron Energy	-2444.22519863	Eh
Two Electron Energy	979.70171093	Eh
Potential Energy	-1558.64203986	Eh
Kinetic Energy	776.90957564	Eh
Virial Ratio	2.00620779

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.49487	15.64532	-2.84955
y	-5.49339	4.99075	-0.50264
z	-1.06051	2.38338	1.32287
μ [Debye]			8.08699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.73246422	Eh
Dispersion correction	-0.00856105	Eh
Final Single Point Energy	-781.66708678	Eh
CPCM Dielectric	-0.07018769	Eh
Nuclear Repulsion	682.79102348	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