/6H2O/6Agua-BF3/basicity/gas CONF17

Title:	/6H2O/6Agua-BF3/basicity/gas CONF17_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498383
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 )

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF17_orca
B	-0.055180	0.124350	-0.774217
F	-1.185288	-0.364619	-1.382246
F	-0.037212	1.507731	-0.760175
F	0.061490	-0.356585	0.548023
O	1.146114	-0.412766	-1.512769
H	-1.352801	-0.089201	1.414815
H	2.183486	-0.124849	-1.214845
H	5.194378	-1.733993	0.957975
H	-4.284794	-1.985022	0.657922
H	-2.378073	3.293501	1.430607
O	3.384276	0.150037	-0.875071
H	3.545376	1.076734	-0.670353
O	-2.265115	0.195956	1.662358
H	-2.935308	-0.396569	1.144437
H	3.756602	-0.408204	-0.134492
H	-2.367637	1.190178	1.371206
O	-3.849633	-1.197637	0.318288
H	-3.535640	-1.392235	-0.571163
O	4.357064	-1.276084	1.070420
H	3.797028	-1.849100	1.600402
O	-2.434504	2.542550	0.831748
H	-1.784368	2.678136	0.131474
H	1.035587	-0.493697	-2.467631

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	F3	1.383569
B1	F4	1.411818
B1	O5	1.508993
B1	F2	1.373293
O5	H23	0.964639
O5	H7	1.117048
H6	O13	0.987375
H7	O11	1.277852
H8	O19	0.960947
H9	O17	0.961609
H10	O21	0.962156
O11	H15	0.999358
O11	H12	0.962616
O13	H16	1.041037
O13	H14	1.033676
O17	H18	0.963111
O19	H20	0.960660
O21	H22	0.965113

Total SCF energy

	Value	Units
Total Energy	-782.04730643	Eh
Nuclear Repulsion	659.79315875	Eh
Electronic Energy	-1441.84046518	Eh
One Electron Energy	-2385.26416014	Eh
Two Electron Energy	943.42369496	Eh
Potential Energy	-1559.37893706	Eh
Kinetic Energy	777.33163063	Eh
Virial Ratio	2.00606649

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.75148	-1.97250	0.77898
y	-1.83803	1.09491	-0.74312
z	6.05646	-5.18266	0.87381
μ [Debye]			3.52437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04730643	Eh
Dispersion correction	-0.00749617	Eh
Final Single Point Energy	-781.98431832	Eh
Nuclear Repulsion	659.79315875	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF17_orca
B	-0.054572	0.126431	-0.773263
F	-1.186208	-0.360883	-1.379046
F	-0.033678	1.509636	-0.760521
F	0.063016	-0.353796	0.549428
O	1.144906	-0.414001	-1.512335
H	-1.350363	-0.090110	1.413537
H	2.182208	-0.126901	-1.213876
H	5.192819	-1.732454	0.954054
H	-4.283952	-1.984317	0.659477
H	-2.385162	3.292972	1.425451
O	3.383347	0.149082	-0.874195
H	3.540943	1.075007	-0.665549
O	-2.262751	0.194960	1.662096
H	-2.933831	-0.395993	1.144297
H	3.756024	-0.409787	-0.135142
H	-2.365115	1.188689	1.371214
O	-3.849672	-1.197492	0.318116
H	-3.536535	-1.393706	-0.570619
O	4.355570	-1.276157	1.070537
H	3.798603	-1.851262	1.600464
O	-2.433757	2.540314	0.828745
H	-1.781063	2.677690	0.131383
H	1.035072	-0.489306	-2.467558

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	F3	1.383421
B1	F4	1.412075
B1	O5	1.508987
B1	F2	1.372971
O5	H23	0.964461
O5	H7	1.116915
H6	O13	0.987673
H7	O11	1.278391
H8	O19	0.960605
H9	O17	0.961364
H10	O21	0.961724
O11	H15	0.998710
O11	H12	0.962137
O13	H16	1.040475
O13	H14	1.033291
O17	H18	0.962499
O19	H20	0.960094
O21	H22	0.964985

Total SCF energy

	Value	Units
Total Energy	-782.04736164	Eh
Nuclear Repulsion	659.98730315	Eh
Electronic Energy	-1442.03466479	Eh
One Electron Energy	-2385.63923169	Eh
Two Electron Energy	943.60456690	Eh
Potential Energy	-1559.38743742	Eh
Kinetic Energy	777.34007578	Eh
Virial Ratio	2.00605563

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.73968	-1.96515	0.77453
y	-1.85687	1.11177	-0.74509
z	6.04599	-5.17473	0.87126
μ [Debye]			3.51665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04736164	Eh
Dispersion correction	-0.0075008	Eh
Final Single Point Energy	-781.98433237	Eh
Nuclear Repulsion	659.98730315	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF17_orca
B	-0.052600	0.132743	-0.770320
F	-1.189625	-0.349571	-1.368463
F	-0.023465	1.515561	-0.761387
F	0.068476	-0.345021	0.553789
O	1.140823	-0.417534	-1.512442
H	-1.340825	-0.089086	1.411033
H	2.177903	-0.131998	-1.213867
H	5.192789	-1.730274	0.943540
H	-4.283450	-1.983025	0.664341
H	-2.405903	3.293142	1.409983
O	3.379054	0.146584	-0.870651
H	3.527455	1.071612	-0.651610
O	-2.254900	0.191904	1.661125
H	-2.924338	-0.400021	1.144403
H	3.747899	-0.414171	-0.131833
H	-2.362156	1.183234	1.367763
O	-3.849834	-1.197641	0.319291
H	-3.541519	-1.396542	-0.570178
O	4.354709	-1.278596	1.070623
H	3.805333	-1.859606	1.601696
O	-2.431154	2.534673	0.819069
H	-1.770901	2.677284	0.129985
H	1.032101	-0.475030	-2.469282

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	F3	1.383154
B1	F4	1.412863
B1	O5	1.509241
B1	F2	1.372307
O5	H23	0.964712
O5	H7	1.116339
H6	O13	0.988451
H7	O11	1.279910
H8	O19	0.960490
H9	O17	0.961203
H10	O21	0.961817
O11	H15	0.998171
O11	H12	0.962122
O13	H16	1.039375
O13	H14	1.032242
O17	H18	0.962172
O19	H20	0.959909
O21	H22	0.964940

Total SCF energy

	Value	Units
Total Energy	-782.04752019	Eh
Nuclear Repulsion	660.45091050	Eh
Electronic Energy	-1442.49843069	Eh
One Electron Energy	-2386.54515283	Eh
Two Electron Energy	944.04672214	Eh
Potential Energy	-1559.39266336	Eh
Kinetic Energy	777.34514316	Eh
Virial Ratio	2.00604928

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.69989	-1.94403	0.75586
y	-1.91344	1.16373	-0.74971
z	6.01062	-5.14983	0.86079
μ [Debye]			3.47991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04752019	Eh
Dispersion correction	-0.00751279	Eh
Final Single Point Energy	-781.98434915	Eh
Nuclear Repulsion	660.4509105	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF17_orca
B	-0.052113	0.136191	-0.768550
F	-1.192381	-0.343577	-1.362319
F	-0.018486	1.518911	-0.762009
F	0.071674	-0.339934	0.556233
O	1.138000	-0.419501	-1.512280
H	-1.337246	-0.092247	1.408058
H	2.174017	-0.134545	-1.210643
H	5.195173	-1.731227	0.940269
H	-4.282395	-1.984657	0.666755
H	-2.418089	3.294383	1.399909
O	3.375509	0.146527	-0.868071
H	3.520224	1.071401	-0.644543
O	-2.250344	0.190638	1.660573
H	-2.923113	-0.397555	1.144423
H	3.748435	-0.416199	-0.131877
H	-2.354979	1.182427	1.368684
O	-3.848313	-1.199612	0.321069
H	-3.544220	-1.397705	-0.570459
O	4.355486	-1.282746	1.069458
H	3.809082	-1.866222	1.601522
O	-2.431700	2.532189	0.813371
H	-1.769135	2.677614	0.127206
H	1.030797	-0.465921	-2.470207

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	F3	1.383144
B1	F4	1.413177
B1	O5	1.509403
B1	F2	1.372206
O5	H23	0.965024
O5	H7	1.116027
H6	O13	0.988704
H7	O11	1.280601
H8	O19	0.960676
H9	O17	0.961364
H10	O21	0.961848
O11	H15	0.998857
O11	H12	0.962444
O13	H16	1.039131
O13	H14	1.031988
O17	H18	0.962567
O19	H20	0.960257
O21	H22	0.964864

Total SCF energy

	Value	Units
Total Energy	-782.04759654	Eh
Nuclear Repulsion	660.64552721	Eh
Electronic Energy	-1442.69312375	Eh
One Electron Energy	-2386.93469197	Eh
Two Electron Energy	944.24156822	Eh
Potential Energy	-1559.38798390	Eh
Kinetic Energy	777.34038736	Eh
Virial Ratio	2.00605553

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.68401	-1.93550	0.74850
y	-1.94089	1.19398	-0.74691
z	5.98961	-5.13519	0.85442
μ [Debye]			3.45551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04759654	Eh
Dispersion correction	-0.00751767	Eh
Final Single Point Energy	-781.98435218	Eh
Nuclear Repulsion	660.64552721	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF17_orca
B	-0.052113	0.136191	-0.768550
F	-1.192381	-0.343577	-1.362319
F	-0.018486	1.518911	-0.762009
F	0.071674	-0.339934	0.556233
O	1.138000	-0.419501	-1.512280
H	-1.337246	-0.092247	1.408058
H	2.174017	-0.134545	-1.210643
H	5.195173	-1.731227	0.940269
H	-4.282395	-1.984657	0.666755
H	-2.418089	3.294383	1.399909
O	3.375509	0.146527	-0.868071
H	3.520224	1.071401	-0.644543
O	-2.250344	0.190638	1.660573
H	-2.923113	-0.397555	1.144423
H	3.748435	-0.416199	-0.131877
H	-2.354979	1.182427	1.368684
O	-3.848313	-1.199612	0.321069
H	-3.544220	-1.397705	-0.570459
O	4.355486	-1.282746	1.069458
H	3.809082	-1.866222	1.601522
O	-2.431700	2.532189	0.813371
H	-1.769135	2.677614	0.127206
H	1.030797	-0.465921	-2.470207

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	F3	1.383144
B1	F4	1.413177
B1	O5	1.509403
B1	F2	1.372206
O5	H23	0.965024
O5	H7	1.116027
H6	O13	0.988704
H7	O11	1.280601
H8	O19	0.960676
H9	O17	0.961364
H10	O21	0.961848
O11	H15	0.998857
O11	H12	0.962444
O13	H16	1.039131
O13	H14	1.031988
O17	H18	0.962567
O19	H20	0.960257
O21	H22	0.964864

Total SCF energy

	Value	Units
Total Energy	-782.04758930	Eh
Nuclear Repulsion	660.64552721	Eh
Electronic Energy	-1442.69311651	Eh
One Electron Energy	-2386.93427376	Eh
Two Electron Energy	944.24115725	Eh
Potential Energy	-1559.38751531	Eh
Kinetic Energy	777.33992601	Eh
Virial Ratio	2.00605612

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.68401	-1.93550	0.74850
y	-1.94089	1.19399	-0.74690
z	5.98961	-5.13520	0.85441
μ [Debye]			3.45547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.0475893	Eh
Dispersion correction	-0.00751767	Eh
Final Single Point Energy	-781.98434494	Eh
Nuclear Repulsion	660.64552721	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results