/6H2O/6Agua-BF3/basicity/water CONF54

Title:	/6H2O/6Agua-BF3/basicity/water CONF54_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498294
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13BF3O6
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF54_orca
B	-0.273041	-0.201477	-0.687566
F	-1.143105	0.371145	0.233231
F	0.625614	0.805568	-1.167047
F	0.481990	-1.201487	-0.073580
O	-1.054564	-0.704132	-1.812160
H	-2.260290	-1.352904	-1.601093
H	1.941141	1.341465	-0.377874
H	3.340627	-0.420671	2.258896
H	2.982549	4.058752	1.707370
H	-3.776062	-2.040913	1.490394
O	2.767589	1.569649	0.119691
H	2.551779	2.313196	0.804086
O	-3.198881	-1.833230	-1.424522
H	-3.849180	-1.459743	-2.039889
H	3.051842	0.711664	0.630160
H	-3.510015	-1.615781	-0.455484
O	2.301676	3.382821	1.808955
H	1.478033	3.833471	1.589304
O	3.414790	-0.553057	1.305645
H	2.703529	-1.170169	1.091275
O	-3.918701	-1.280078	0.914698
H	-3.298105	-0.613296	1.233886
H	-0.528601	-1.192012	-2.456777

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F4	1.395375
B1	F2	1.390243
B1	O5	1.458819
B1	F3	1.432349
O5	H23	0.964466
H6	O13	1.069039
H7	O11	0.991290
H8	O19	0.965253
H9	O17	0.964775
H10	O21	0.964698
O11	H12	1.033360
O11	H15	1.038035
O13	H16	1.040732
O13	H14	0.970081
O17	H18	0.964220
O19	H20	0.965750
O21	H22	0.965204

Solvation input


CPCM Dielectric	-0.14362078Eh
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	-782.16309792	Eh
Nuclear Repulsion	648.06179244	Eh
Electronic Energy	-1430.22489036	Eh
One Electron Energy	-2362.15411995	Eh
Two Electron Energy	931.92922959	Eh
Potential Energy	-1559.39940124	Eh
Kinetic Energy	777.23630332	Eh
Virial Ratio	2.00633886

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.91131	-1.46060	-0.54929
y	1.98016	-1.30488	0.67528
z	5.50053	-4.11946	1.38107
μ [Debye]			4.14950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16309792	Eh
Dispersion correction	-0.00732371	Eh
Final Single Point Energy	-782.10102983	Eh
CPCM Dielectric	-0.14362078	Eh
Nuclear Repulsion	648.06179244	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF54_orca
B	-0.274983	-0.204409	-0.687458
F	-1.141622	0.373100	0.232570
F	0.630576	0.795624	-1.167534
F	0.471295	-1.211102	-0.074001
O	-1.059144	-0.702712	-1.812430
H	-2.265165	-1.351796	-1.600356
H	1.943819	1.340890	-0.371840
H	3.335819	-0.416146	2.262291
H	2.981435	4.062858	1.706070
H	-3.763165	-2.046039	1.486211
O	2.771228	1.571269	0.120983
H	2.556321	2.315391	0.805555
O	-3.203918	-1.832206	-1.425218
H	-3.852569	-1.457258	-2.040141
H	3.059717	0.714125	0.630011
H	-3.516533	-1.611096	-0.458102
O	2.303610	3.383723	1.807955
H	1.476779	3.830351	1.589160
O	3.416741	-0.549675	1.309869
H	2.707604	-1.166911	1.090220
O	-3.916404	-1.283032	0.915525
H	-3.296005	-0.613513	1.229881
H	-0.534717	-1.192372	-2.457510

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F4	1.395239
B1	F2	1.389616
B1	O5	1.459033
B1	F3	1.431983
O5	H23	0.964841
H6	O13	1.068983
H7	O11	0.990230
H8	O19	0.965135
H9	O17	0.964910
H10	O21	0.965062
O11	H12	1.033703
O11	H15	1.037801
O13	H16	1.040159
O13	H14	0.969260
O17	H18	0.964882
O19	H20	0.965454
O21	H22	0.965386

Solvation input


CPCM Dielectric	-0.14385896Eh
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	-782.16301726	Eh
Nuclear Repulsion	647.90918067	Eh
Electronic Energy	-1430.07219794	Eh
One Electron Energy	-2361.83961339	Eh
Two Electron Energy	931.76741545	Eh
Potential Energy	-1559.40223645	Eh
Kinetic Energy	777.23921919	Eh
Virial Ratio	2.00633498

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.92700	-1.46604	-0.53904
y	2.02632	-1.32786	0.69846
z	5.49743	-4.11866	1.37877
μ [Debye]			4.16064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16301726	Eh
Dispersion correction	-0.00732192	Eh
Final Single Point Energy	-782.10100057	Eh
CPCM Dielectric	-0.14385896	Eh
Nuclear Repulsion	647.90918067	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF54_orca
B	-0.278168	-0.214369	-0.686573
F	-1.136608	0.372461	0.233160
F	0.640949	0.772230	-1.166692
F	0.451321	-1.234359	-0.074122
O	-1.070204	-0.700478	-1.813088
H	-2.280147	-1.346955	-1.607526
H	1.959453	1.344152	-0.367858
H	3.334924	-0.409199	2.269460
H	2.978851	4.071529	1.705225
H	-3.742845	-2.053431	1.478093
O	2.783113	1.574903	0.126665
H	2.566302	2.326274	0.804926
O	-3.217432	-1.829646	-1.432351
H	-3.870653	-1.440362	-2.032173
H	3.062480	0.719915	0.642934
H	-3.518307	-1.619034	-0.459801
O	2.305728	3.386897	1.803731
H	1.474324	3.827108	1.585628
O	3.421459	-0.543785	1.317868
H	2.713915	-1.160128	1.092481
O	-3.909395	-1.287915	0.913573
H	-3.288140	-0.615087	1.219867
H	-0.549960	-1.191002	-2.461514

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F4	1.395575
B1	F2	1.388235
B1	O5	1.460363
B1	F3	1.431317
O5	H23	0.965258
H6	O13	1.068728
H7	O11	0.988036
H8	O19	0.964950
H9	O17	0.965152
H10	O21	0.965628
O11	H12	1.035183
O11	H15	1.037104
O13	H16	1.039585
O13	H14	0.968517
O17	H18	0.965706
O19	H20	0.965037
O21	H22	0.965646

Solvation input


CPCM Dielectric	-0.14444743Eh
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	-782.16286111	Eh
Nuclear Repulsion	647.46493155	Eh
Electronic Energy	-1429.62779265	Eh
One Electron Energy	-2360.95416078	Eh
Two Electron Energy	931.32636812	Eh
Potential Energy	-1559.40836173	Eh
Kinetic Energy	777.24550062	Eh
Virial Ratio	2.00632665

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.94487	-1.47026	-0.52539
y	2.15787	-1.39120	0.76666
z	5.49255	-4.09701	1.39554
μ [Debye]			4.26184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16286111	Eh
Dispersion correction	-0.00731513	Eh
Final Single Point Energy	-782.10100394	Eh
CPCM Dielectric	-0.14444743	Eh
Nuclear Repulsion	647.46493155	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF54_orca
B	-0.278424	-0.226027	-0.686842
F	-1.127210	0.370753	0.234621
F	0.652365	0.748185	-1.168090
F	0.438314	-1.256448	-0.075028
O	-1.080825	-0.699991	-1.813402
H	-2.293611	-1.344348	-1.610531
H	1.974494	1.347069	-0.363575
H	3.327786	-0.401695	2.277340
H	2.974948	4.082018	1.700281
H	-3.717655	-2.063178	1.472285
O	2.794317	1.581629	0.132854
H	2.570189	2.328933	0.815905
O	-3.232937	-1.824215	-1.439266
H	-3.886105	-1.422786	-2.031871
H	3.078564	0.725021	0.644176
H	-3.528353	-1.617710	-0.463704
O	2.306206	3.393296	1.800339
H	1.471567	3.826504	1.580983
O	3.421653	-0.538985	1.326748
H	2.714209	-1.153668	1.095834
O	-3.901685	-1.295157	0.916094
H	-3.280140	-0.618793	1.213985
H	-0.566366	-1.189748	-2.466922

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F4	1.396351
B1	F2	1.387688
B1	O5	1.462062
B1	F3	1.430754
O5	H23	0.965204
H6	O13	1.068615
H7	O11	0.986696
H8	O19	0.965031
H9	O17	0.965176
H10	O21	0.965956
O11	H12	1.036945
O11	H15	1.037316
O13	H16	1.040017
O13	H14	0.968997
O17	H18	0.965613
O19	H20	0.965212
O21	H22	0.965674

Solvation input


CPCM Dielectric	-0.14483542Eh
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	-782.16267889	Eh
Nuclear Repulsion	646.89812649	Eh
Electronic Energy	-1429.06080538	Eh
One Electron Energy	-2359.82819049	Eh
Two Electron Energy	930.76738511	Eh
Potential Energy	-1559.40194480	Eh
Kinetic Energy	777.23926591	Eh
Virial Ratio	2.00633449

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.93511	-1.45068	-0.51557
y	2.28825	-1.46347	0.82478
z	5.48412	-4.09199	1.39213
μ [Debye]			4.31665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16267889	Eh
Dispersion correction	-0.00730635	Eh
Final Single Point Energy	-782.10099329	Eh
CPCM Dielectric	-0.14483542	Eh
Nuclear Repulsion	646.89812649	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF54_orca
B	-0.274620	-0.232333	-0.688785
F	-1.117482	0.368595	0.236131
F	0.658435	0.737352	-1.173233
F	0.440612	-1.265100	-0.078724
O	-1.084164	-0.702387	-1.812496
H	-2.299040	-1.343472	-1.609523
H	1.980010	1.348046	-0.363214
H	3.322086	-0.401445	2.282502
H	2.970477	4.086638	1.698881
H	-3.703013	-2.068682	1.471914
O	2.798783	1.583362	0.134459
H	2.573988	2.336070	0.813266
O	-3.241726	-1.818140	-1.441797
H	-3.891868	-1.412293	-2.035415
H	3.078329	0.727861	0.651223
H	-3.537472	-1.611174	-0.465743
O	2.304870	3.394959	1.798484
H	1.468882	3.824901	1.580086
O	3.420030	-0.537474	1.332094
H	2.712981	-1.151894	1.097920
O	-3.897887	-1.300082	0.920716
H	-3.276601	-0.621917	1.214451
H	-0.574009	-1.189920	-2.470710

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F4	1.396545
B1	F2	1.388164
B1	O5	1.462545
B1	F3	1.430234
O5	H23	0.964983
H6	O13	1.068690
H7	O11	0.986631
H8	O19	0.965076
H9	O17	0.965077
H10	O21	0.965682
O11	H12	1.038211
O11	H15	1.037821
O13	H16	1.040664
O13	H14	0.969422
O17	H18	0.965103
O19	H20	0.965540
O21	H22	0.965497

Solvation input


CPCM Dielectric	-0.14504206Eh
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	-782.16259551	Eh
Nuclear Repulsion	646.64052432	Eh
Electronic Energy	-1428.80311982	Eh
One Electron Energy	-2359.32044729	Eh
Two Electron Energy	930.51732746	Eh
Potential Energy	-1559.39496103	Eh
Kinetic Energy	777.23236552	Eh
Virial Ratio	2.00634332

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.88860	-1.41615	-0.52755
y	2.35623	-1.49631	0.85992
z	5.49531	-4.10764	1.38767
μ [Debye]			4.36079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16259551	Eh
Dispersion correction	-0.00730108	Eh
Final Single Point Energy	-782.10099689	Eh
CPCM Dielectric	-0.14504206	Eh
Nuclear Repulsion	646.64052432	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF54_orca
B	-0.274620	-0.232333	-0.688785
F	-1.117482	0.368595	0.236131
F	0.658435	0.737352	-1.173233
F	0.440612	-1.265100	-0.078724
O	-1.084164	-0.702387	-1.812496
H	-2.299040	-1.343472	-1.609523
H	1.980010	1.348046	-0.363214
H	3.322086	-0.401445	2.282502
H	2.970477	4.086638	1.698881
H	-3.703013	-2.068682	1.471914
O	2.798783	1.583362	0.134459
H	2.573988	2.336070	0.813266
O	-3.241726	-1.818140	-1.441797
H	-3.891868	-1.412293	-2.035415
H	3.078329	0.727861	0.651223
H	-3.537472	-1.611174	-0.465743
O	2.304870	3.394959	1.798484
H	1.468882	3.824901	1.580086
O	3.420030	-0.537474	1.332094
H	2.712981	-1.151894	1.097920
O	-3.897887	-1.300082	0.920716
H	-3.276601	-0.621917	1.214451
H	-0.574009	-1.189920	-2.470710

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F4	1.396545
B1	F2	1.388164
B1	O5	1.462545
B1	F3	1.430234
O5	H23	0.964983
H6	O13	1.068690
H7	O11	0.986631
H8	O19	0.965076
H9	O17	0.965077
H10	O21	0.965682
O11	H12	1.038211
O11	H15	1.037821
O13	H16	1.040664
O13	H14	0.969422
O17	H18	0.965103
O19	H20	0.965540
O21	H22	0.965497

Solvation input


CPCM Dielectric	-0.14504141Eh
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	-782.16261192	Eh
Nuclear Repulsion	646.64052432	Eh
Electronic Energy	-1428.80313623	Eh
One Electron Energy	-2359.32174544	Eh
Two Electron Energy	930.51860921	Eh
Potential Energy	-1559.39619296	Eh
Kinetic Energy	777.23358105	Eh
Virial Ratio	2.00634176

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.88860	-1.41600	-0.52740
y	2.35623	-1.49607	0.86016
z	5.49531	-4.10739	1.38792
μ [Debye]			4.36149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16261192	Eh
Dispersion correction	-0.00730108	Eh
Final Single Point Energy	-782.1010133	Eh
CPCM Dielectric	-0.14504141	Eh
Nuclear Repulsion	646.64052432	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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances