/6H2O/6Agua-BF3/basicity/gas CONF8

Title:	/6H2O/6Agua-BF3/basicity/gas CONF8_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498460
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/gas CONF8_orca
B	0.097485	-0.518871	-0.578311
F	-0.715353	-1.355009	0.169305
F	-0.729887	0.317427	-1.382548
F	0.921349	0.247163	0.211797
O	0.958282	-1.319988	-1.503101
H	-1.912510	1.020794	-0.696637
H	2.089082	-1.530644	-1.285973
H	3.005096	-0.454219	1.684643
H	-0.735979	3.654385	0.985586
H	-4.076322	-0.788352	1.515311
O	3.255276	-1.758715	-1.040740
H	3.864192	-1.321735	-1.646542
O	-2.617203	1.421707	-0.110802
H	-2.249876	2.260427	0.337733
H	3.492702	-1.488812	-0.097210
H	-2.911971	0.710729	0.579156
O	-1.686026	3.505393	0.987963
H	-2.105379	4.351879	0.805955
O	3.742551	-0.969687	1.344861
H	3.999603	-1.585108	2.037349
O	-3.212489	-0.366792	1.541299
H	-2.549220	-1.064389	1.480863
H	0.515572	-2.045766	-1.957651

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	F2	1.385194
B1	F4	1.374711
B1	O5	1.495993
B1	F3	1.425039
O5	H7	1.170568
O5	H23	0.964034
H6	O13	1.000263
H7	O11	1.213328
H8	O19	0.961769
H9	O17	0.961662
H10	O21	0.961559
O11	H12	0.963704
O11	H15	1.009687
O13	H14	1.019590
O13	H16	1.033644
O17	H18	0.962041
O19	H20	0.961436
O21	H22	0.964479

Total SCF energy

	Value	Units
Total Energy	-782.04819175	Eh
Nuclear Repulsion	659.83657158	Eh
Electronic Energy	-1441.88476333	Eh
One Electron Energy	-2385.35476315	Eh
Two Electron Energy	943.46999981	Eh
Potential Energy	-1559.38113697	Eh
Kinetic Energy	777.33294522	Eh
Virial Ratio	2.00606593

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.88741	-0.77519	0.11222
y	3.27441	-2.73387	0.54054
z	4.99293	-4.24067	0.75226
μ [Debye]			2.37174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04819175	Eh
Dispersion correction	-0.00745336	Eh
Final Single Point Energy	-781.98484798	Eh
Nuclear Repulsion	659.83657158	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF8_orca
B	0.098260	-0.521529	-0.575417
F	-0.712615	-1.359009	0.173865
F	-0.730427	0.313377	-1.378872
F	0.922206	0.244427	0.214339
O	0.958048	-1.320866	-1.502455
H	-1.914843	1.020222	-0.696712
H	2.088619	-1.530784	-1.285459
H	3.008922	-0.450895	1.686004
H	-0.736416	3.653640	0.988196
H	-4.076476	-0.787109	1.509708
O	3.255070	-1.758168	-1.041888
H	3.863512	-1.321652	-1.648489
O	-2.619237	1.422930	-0.112320
H	-2.250849	2.262614	0.334238
H	3.492181	-1.486840	-0.098660
H	-2.912038	0.713437	0.580565
O	-1.686185	3.504782	0.986974
H	-2.105564	4.351718	0.809868
O	3.743044	-0.969890	1.343980
H	4.001233	-1.585534	2.035133
O	-3.212795	-0.364799	1.539415
H	-2.549187	-1.061513	1.475921
H	0.514506	-2.046743	-1.955602

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	F2	1.385754
B1	F4	1.374515
B1	O5	1.495852
B1	F3	1.424546
O5	H7	1.170190
O5	H23	0.963830
H6	O13	0.999929
H7	O11	1.213111
H8	O19	0.961910
H9	O17	0.961364
H10	O21	0.961859
O11	H12	0.963697
O11	H15	1.009713
O13	H14	1.019899
O13	H16	1.034022
O17	H18	0.961533
O19	H20	0.960922
O21	H22	0.964270

Total SCF energy

	Value	Units
Total Energy	-782.04822687	Eh
Nuclear Repulsion	659.86135085	Eh
Electronic Energy	-1441.90957772	Eh
One Electron Energy	-2385.40379111	Eh
Two Electron Energy	943.49421339	Eh
Potential Energy	-1559.38571152	Eh
Kinetic Energy	777.33748465	Eh
Virial Ratio	2.00606010

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.88137	-0.76945	0.11192
y	3.30646	-2.75267	0.55379
z	4.96657	-4.21657	0.75000
μ [Debye]			2.38674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04822687	Eh
Dispersion correction	-0.00745399	Eh
Final Single Point Energy	-781.98487998	Eh
Nuclear Repulsion	659.86135085	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF8_orca
B	0.098856	-0.525929	-0.569785
F	-0.710251	-1.363554	0.182885
F	-0.731148	0.307063	-1.372463
F	0.923483	0.239952	0.218899
O	0.956567	-1.324625	-1.499285
H	-1.918578	1.022671	-0.698469
H	2.087319	-1.534399	-1.284821
H	3.016698	-0.446326	1.687338
H	-0.737550	3.653519	0.993661
H	-4.074805	-0.785333	1.499797
O	3.255252	-1.757056	-1.043512
H	3.861813	-1.319870	-1.651484
O	-2.622769	1.427248	-0.116199
H	-2.249973	2.263074	0.334629
H	3.492072	-1.484424	-0.100649
H	-2.917967	0.715239	0.574497
O	-1.687100	3.504289	0.987028
H	-2.107457	4.351901	0.816622
O	3.746496	-0.968937	1.341760
H	4.006153	-1.586331	2.030491
O	-3.212330	-0.360518	1.534005
H	-2.546683	-1.055206	1.467336
H	0.510903	-2.050664	-1.949943

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	F2	1.386644
B1	O5	1.495845
B1	F4	1.374266
B1	F3	1.423754
O5	H7	1.169872
O5	H23	0.963764
H6	O13	0.999303
H7	O11	1.213208
H8	O19	0.961848
H9	O17	0.961228
H10	O21	0.962030
O11	H15	1.009655
O11	H12	0.963679
O13	H14	1.020210
O13	H16	1.034968
O17	H18	0.961345
O19	H20	0.960702
O21	H22	0.964428

Total SCF energy

	Value	Units
Total Energy	-782.04826979	Eh
Nuclear Repulsion	659.87692998	Eh
Electronic Energy	-1441.92519977	Eh
One Electron Energy	-2385.43438401	Eh
Two Electron Energy	943.50918424	Eh
Potential Energy	-1559.38657717	Eh
Kinetic Energy	777.33830737	Eh
Virial Ratio	2.00605909

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.87510	-0.76580	0.10930
y	3.34758	-2.78299	0.56459
z	4.91574	-4.17078	0.74496
μ [Debye]			2.39209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04826979	Eh
Dispersion correction	-0.00745498	Eh
Final Single Point Energy	-781.98490028	Eh
Nuclear Repulsion	659.87692998	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF8_orca
B	0.097759	-0.529056	-0.564751
F	-0.710968	-1.365901	0.189993
F	-0.732313	0.302587	-1.367903
F	0.922871	0.237276	0.222850
O	0.954621	-1.329257	-1.493966
H	-1.920790	1.026457	-0.699283
H	2.086300	-1.536583	-1.282379
H	3.023158	-0.444862	1.686485
H	-0.738584	3.651160	0.997831
H	-4.072713	-0.786470	1.488991
O	3.255562	-1.756929	-1.044327
H	3.859568	-1.319286	-1.654471
O	-2.626446	1.431101	-0.119514
H	-2.255850	2.269595	0.328547
H	3.494424	-1.483102	-0.102383
H	-2.918493	0.719863	0.574498
O	-1.688447	3.503473	0.989054
H	-2.107822	4.352818	0.823579
O	3.751934	-0.967426	1.339238
H	4.012015	-1.586474	2.026634
O	-3.211634	-0.359353	1.527136
H	-2.543337	-1.051829	1.459445
H	0.508234	-2.056057	-1.942959

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	F2	1.387079
B1	O5	1.495986
B1	F4	1.374187
B1	F3	1.423272
O5	H7	1.169808
O5	H23	0.963895
H6	O13	0.998909
H7	O11	1.213423
H8	O19	0.961649
H9	O17	0.961316
H10	O21	0.961946
O11	H15	1.009601
O11	H12	0.963655
O13	H14	1.020378
O13	H16	1.035762
O17	H18	0.961584
O19	H20	0.960924
O21	H22	0.964741

Total SCF energy

	Value	Units
Total Energy	-782.04831563	Eh
Nuclear Repulsion	659.86461190	Eh
Electronic Energy	-1441.91292752	Eh
One Electron Energy	-2385.41100483	Eh
Two Electron Energy	943.49807731	Eh
Potential Energy	-1559.38542510	Eh
Kinetic Energy	777.33710948	Eh
Virial Ratio	2.00606070

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.88528	-0.77292	0.11236
y	3.37851	-2.80197	0.57655
z	4.87204	-4.13415	0.73789
μ [Debye]			2.39727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04831563	Eh
Dispersion correction	-0.00745573	Eh
Final Single Point Energy	-781.98490906	Eh
Nuclear Repulsion	659.8646119	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF8_orca
B	0.095071	-0.531925	-0.558957
F	-0.713949	-1.367966	0.196606
F	-0.733677	0.298848	-1.363951
F	0.920636	0.235002	0.227613
O	0.951888	-1.335484	-1.485634
H	-1.923435	1.031208	-0.701142
H	2.085049	-1.537729	-1.277796
H	3.031176	-0.444695	1.684450
H	-0.740733	3.651285	1.002776
H	-4.070293	-0.790053	1.476654
O	3.255544	-1.757568	-1.045219
H	3.855835	-1.319602	-1.658786
O	-2.629443	1.436271	-0.122569
H	-2.258091	2.273382	0.327663
H	3.498971	-1.482055	-0.104864
H	-2.921706	0.723310	0.570643
O	-1.690764	3.504652	0.992586
H	-2.108955	4.354996	0.829521
O	3.760096	-0.966195	1.335781
H	4.020448	-1.585986	2.022489
O	-3.211799	-0.358152	1.518108
H	-2.538873	-1.046179	1.449376
H	0.506128	-2.063684	-1.933021

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	F2	1.387211
B1	O5	1.496186
B1	F4	1.374200
B1	F3	1.423033
O5	H7	1.169681
O5	H23	0.963915
H6	O13	0.998634
H7	O11	1.213458
H8	O19	0.961695
H9	O17	0.961334
H10	O21	0.961909
O11	H15	1.009669
O11	H12	0.963653
O13	H14	1.020473
O13	H16	1.036472
O17	H18	0.961540
O19	H20	0.960985
O21	H22	0.964850

Total SCF energy

	Value	Units
Total Energy	-782.04836713	Eh
Nuclear Repulsion	659.81309942	Eh
Electronic Energy	-1441.86146655	Eh
One Electron Energy	-2385.30282459	Eh
Two Electron Energy	943.44135804	Eh
Potential Energy	-1559.38488208	Eh
Kinetic Energy	777.33651496	Eh
Virial Ratio	2.00606153

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.90944	-0.78923	0.12021
y	3.40377	-2.82082	0.58295
z	4.82478	-4.09634	0.72844
μ [Debye]			2.39105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04836713	Eh
Dispersion correction	-0.00745657	Eh
Final Single Point Energy	-781.98491139	Eh
Nuclear Repulsion	659.81309942	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF8_orca
B	0.095071	-0.531925	-0.558957
F	-0.713949	-1.367966	0.196606
F	-0.733677	0.298848	-1.363951
F	0.920636	0.235002	0.227613
O	0.951888	-1.335484	-1.485634
H	-1.923435	1.031208	-0.701142
H	2.085049	-1.537729	-1.277796
H	3.031176	-0.444695	1.684450
H	-0.740733	3.651285	1.002776
H	-4.070293	-0.790053	1.476654
O	3.255544	-1.757568	-1.045219
H	3.855835	-1.319602	-1.658786
O	-2.629443	1.436271	-0.122569
H	-2.258091	2.273382	0.327663
H	3.498971	-1.482055	-0.104864
H	-2.921706	0.723310	0.570643
O	-1.690764	3.504652	0.992586
H	-2.108955	4.354996	0.829521
O	3.760096	-0.966195	1.335781
H	4.020448	-1.585986	2.022489
O	-3.211799	-0.358152	1.518108
H	-2.538873	-1.046179	1.449376
H	0.506128	-2.063684	-1.933021

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	F2	1.387211
B1	O5	1.496186
B1	F4	1.374200
B1	F3	1.423033
O5	H7	1.169681
O5	H23	0.963915
H6	O13	0.998634
H7	O11	1.213458
H8	O19	0.961695
H9	O17	0.961334
H10	O21	0.961909
O11	H15	1.009669
O11	H12	0.963653
O13	H14	1.020473
O13	H16	1.036472
O17	H18	0.961540
O19	H20	0.960985
O21	H22	0.964850

Total SCF energy

	Value	Units
Total Energy	-782.04837242	Eh
Nuclear Repulsion	659.81309942	Eh
Electronic Energy	-1441.86147184	Eh
One Electron Energy	-2385.30311139	Eh
Two Electron Energy	943.44163955	Eh
Potential Energy	-1559.38522233	Eh
Kinetic Energy	777.33684991	Eh
Virial Ratio	2.00606111

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.90944	-0.78929	0.12015
y	3.40377	-2.82086	0.58291
z	4.82478	-4.09638	0.72840
μ [Debye]			2.39090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04837242	Eh
Dispersion correction	-0.00745657	Eh
Final Single Point Energy	-781.98491668	Eh
Nuclear Repulsion	659.81309942	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

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