/6H2O/6Agua-BF3/basicity/gas CONF56

Title:	/6H2O/6Agua-BF3/basicity/gas CONF56_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498440
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF56_orca
B	0.226911	-0.425066	0.778991
F	0.158465	0.583436	-0.213151
F	0.138640	0.130206	2.039377
F	-0.759651	-1.352892	0.549701
O	1.577272	-1.086692	0.662792
H	-1.310811	1.332316	-0.250259
H	2.132265	-1.244177	-0.279861
H	4.648001	0.595073	-2.989827
H	-1.578822	1.333632	2.826125
H	-3.039098	-1.301688	-0.368557
O	2.834009	-1.480322	-1.340383
H	2.513029	-2.182461	-1.913087
O	-2.251412	1.562877	-0.042871
H	-2.307771	1.729420	0.978801
H	3.139007	-0.715802	-1.898709
H	-2.824994	0.745035	-0.304953
O	-2.307865	1.836364	2.442632
H	-2.305370	2.706876	2.851267
O	3.718702	0.519753	-2.761071
H	3.233471	1.084465	-3.365603
O	-3.489883	-0.516924	-0.696569
H	-4.435598	-0.652246	-0.590083
H	2.144340	-1.033524	1.439087

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	1.380106
B1	F2	1.416371
B1	O5	1.508219
B1	F4	1.373586
O5	H7	1.105176
O5	H23	0.962822
H6	O13	0.990403
H7	O11	1.293413
H8	O19	0.960000
H9	O17	0.965044
H10	O21	0.962628
O11	H15	0.994607
O11	H12	0.961258
O13	H14	1.036690
O13	H16	1.032739
O17	H18	0.961655
O19	H20	0.959066
O21	H22	0.961264

Total SCF energy

	Value	Units
Total Energy	-782.04704515	Eh
Nuclear Repulsion	660.56813260	Eh
Electronic Energy	-1442.61517776	Eh
One Electron Energy	-2386.85107578	Eh
Two Electron Energy	944.23589803	Eh
Potential Energy	-1559.38290119	Eh
Kinetic Energy	777.33585604	Eh
Virial Ratio	2.00606069

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.51436	-0.11361	0.40075
y	3.22236	-2.64966	0.57269
z	-7.52560	6.35583	-1.16977
μ [Debye]			3.46370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04704515	Eh
Dispersion correction	-0.00747681	Eh
Final Single Point Energy	-781.98291227	Eh
Nuclear Repulsion	660.5681326	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF56_orca
B	0.226233	-0.425175	0.777568
F	0.156339	0.583398	-0.214819
F	0.137560	0.131237	2.037818
F	-0.759534	-1.354134	0.547813
O	1.577813	-1.085185	0.662797
H	-1.311285	1.334364	-0.249182
H	2.133416	-1.243352	-0.279723
H	4.650492	0.591518	-2.989611
H	-1.580425	1.330350	2.825303
H	-3.038692	-1.301699	-0.369607
O	2.834886	-1.480226	-1.340201
H	2.513065	-2.182144	-1.912896
O	-2.252313	1.564077	-0.043733
H	-2.309616	1.729494	0.978264
H	3.139356	-0.715657	-1.898970
H	-2.825505	0.745866	-0.306618
O	-2.308640	1.835096	2.442800
H	-2.304340	2.705004	2.853332
O	3.720781	0.519029	-2.761259
H	3.236409	1.084577	-3.366723
O	-3.491671	-0.516006	-0.694814
H	-4.436689	-0.652093	-0.583666
H	2.145186	-1.030677	1.439878

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	1.380466
B1	F2	1.416664
B1	O5	1.508494
B1	F4	1.373859
O5	H7	1.105466
O5	H23	0.963711
H6	O13	0.990208
H7	O11	1.293361
H8	O19	0.960084
H9	O17	0.965077
H10	O21	0.963464
O11	H15	0.994731
O11	H12	0.961373
O13	H14	1.036882
O13	H16	1.033018
O17	H18	0.961923
O19	H20	0.959712
O21	H22	0.961214

Total SCF energy

	Value	Units
Total Energy	-782.04705057	Eh
Nuclear Repulsion	660.48359136	Eh
Electronic Energy	-1442.53064194	Eh
One Electron Energy	-2386.68489160	Eh
Two Electron Energy	944.15424967	Eh
Potential Energy	-1559.37336324	Eh
Kinetic Energy	777.32631267	Eh
Virial Ratio	2.00607305

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.52428	-0.11815	0.40613
y	3.22041	-2.65176	0.56864
z	-7.51021	6.34403	-1.16618
μ [Debye]			3.45560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04705057	Eh
Dispersion correction	-0.00747644	Eh
Final Single Point Energy	-781.98291978	Eh
Nuclear Repulsion	660.48359136	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF56_orca
B	0.225465	-0.424876	0.775546
F	0.153351	0.583731	-0.217057
F	0.135077	0.132106	2.035792
F	-0.757851	-1.356409	0.544900
O	1.578704	-1.081873	0.662248
H	-1.313241	1.335744	-0.250129
H	2.134697	-1.241771	-0.280102
H	4.654836	0.585178	-2.989522
H	-1.583445	1.324862	2.823477
H	-3.038383	-1.300137	-0.371825
O	2.836249	-1.479782	-1.339926
H	2.513192	-2.181321	-1.912465
O	-2.254231	1.565637	-0.044721
H	-2.309671	1.731845	0.977208
H	3.140701	-0.715467	-1.899274
H	-2.827749	0.746352	-0.304568
O	-2.310723	1.832442	2.442875
H	-2.303916	2.700930	2.856532
O	3.724676	0.517674	-2.761331
H	3.242620	1.083769	-3.368309
O	-3.494835	-0.514231	-0.692315
H	-4.438719	-0.651732	-0.572827
H	2.145990	-1.025003	1.439477

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	1.380804
B1	F2	1.416951
B1	O5	1.508555
B1	F4	1.373995
O5	H7	1.105766
O5	H23	0.963915
H6	O13	0.990205
H7	O11	1.293078
H8	O19	0.960117
H9	O17	0.965106
H10	O21	0.963696
O11	H15	0.994856
O11	H12	0.961418
O13	H14	1.036840
O13	H16	1.033282
O17	H18	0.961993
O19	H20	0.959825
O21	H22	0.961302

Total SCF energy

	Value	Units
Total Energy	-782.04705067	Eh
Nuclear Repulsion	660.40432634	Eh
Electronic Energy	-1442.45137701	Eh
One Electron Energy	-2386.52453099	Eh
Two Electron Energy	944.07315398	Eh
Potential Energy	-1559.37130516	Eh
Kinetic Energy	777.32425449	Eh
Virial Ratio	2.00607571

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.53805	-0.12303	0.41502
y	3.21758	-2.65444	0.56314
z	-7.48815	6.32704	-1.16112
μ [Debye]			3.44558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04705067	Eh
Dispersion correction	-0.00747671	Eh
Final Single Point Energy	-781.98292361	Eh
Nuclear Repulsion	660.40432634	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF56_orca
B	0.223986	-0.424401	0.771435
F	0.147674	0.584489	-0.220982
F	0.129294	0.132528	2.031772
F	-0.753905	-1.361212	0.538994
O	1.580626	-1.074411	0.660421
H	-1.317084	1.338843	-0.249913
H	2.137319	-1.237510	-0.281560
H	4.664705	0.573303	-2.989139
H	-1.586950	1.314993	2.819968
H	-3.038566	-1.295712	-0.372049
O	2.838694	-1.478847	-1.339719
H	2.513137	-2.179821	-1.911572
O	-2.258424	1.569125	-0.045917
H	-2.315901	1.730925	0.976291
H	3.144405	-0.715639	-1.900198
H	-2.832557	0.750475	-0.308442
O	-2.313978	1.826269	2.443800
H	-2.303112	2.692628	2.861805
O	3.733803	0.513975	-2.761661
H	3.256427	1.081270	-3.371032
O	-3.501236	-0.510796	-0.685823
H	-4.443009	-0.650191	-0.550425
H	2.147380	-1.012606	1.437479

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	1.381154
B1	F2	1.417242
B1	O5	1.508413
B1	F4	1.374014
O5	H7	1.106271
O5	H23	0.963768
H6	O13	0.990336
H7	O11	1.292235
H8	O19	0.960127
H9	O17	0.965130
H10	O21	0.963645
O11	H15	0.995029
O11	H12	0.961440
O13	H14	1.036529
O13	H16	1.033797
O17	H18	0.961990
O19	H20	0.959711
O21	H22	0.961613

Total SCF energy

	Value	Units
Total Energy	-782.04706301	Eh
Nuclear Repulsion	660.29198359	Eh
Electronic Energy	-1442.33904660	Eh
One Electron Energy	-2386.29213507	Eh
Two Electron Energy	943.95308847	Eh
Potential Energy	-1559.36927339	Eh
Kinetic Energy	777.32221039	Eh
Virial Ratio	2.00607837

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.56250	-0.13305	0.42945
y	3.21747	-2.66060	0.55687
z	-7.44829	6.29181	-1.15648
μ [Debye]			3.44034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04706301	Eh
Dispersion correction	-0.0074776	Eh
Final Single Point Energy	-781.98292896	Eh
Nuclear Repulsion	660.29198359	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF56_orca
B	0.220553	-0.423547	0.761384
F	0.133954	0.585747	-0.230218
F	0.115658	0.132339	2.021775
F	-0.744591	-1.372689	0.526230
O	1.585330	-1.055869	0.654857
H	-1.327703	1.344085	-0.253208
H	2.143008	-1.226989	-0.286447
H	4.689523	0.546909	-2.988578
H	-1.596382	1.293648	2.812999
H	-3.040292	-1.286250	-0.373581
O	2.843676	-1.477056	-1.340330
H	2.512539	-2.177099	-1.910208
O	-2.268366	1.576277	-0.047153
H	-2.324040	1.734119	0.974856
H	3.154622	-0.717148	-1.903017
H	-2.844703	0.757233	-0.307004
O	-2.323145	1.812382	2.446285
H	-2.305377	2.673722	2.874337
O	3.757386	0.505021	-2.761576
H	3.289946	1.074040	-3.376986
O	-3.516852	-0.503176	-0.671555
H	-4.453319	-0.646143	-0.501040
H	2.151142	-0.981859	1.431333

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	1.381520
B1	F2	1.417550
B1	O5	1.507911
B1	F4	1.373925
O5	H7	1.107402
O5	H23	0.963606
H6	O13	0.990565
H7	O11	1.290015
H8	O19	0.960294
H9	O17	0.965271
H10	O21	0.963900
O11	H15	0.995371
O11	H12	0.961495
O13	H14	1.035624
O13	H16	1.034659
O17	H18	0.962004
O19	H20	0.959694
O21	H22	0.962541

Total SCF energy

	Value	Units
Total Energy	-782.04707230	Eh
Nuclear Repulsion	660.01722785	Eh
Electronic Energy	-1442.06430015	Eh
One Electron Energy	-2385.73016357	Eh
Two Electron Energy	943.66586342	Eh
Potential Energy	-1559.36767894	Eh
Kinetic Energy	777.32060664	Eh
Virial Ratio	2.00608046

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.62196	-0.15709	0.46487
y	3.22387	-2.67688	0.54700
z	-7.35428	6.21051	-1.14377
μ [Debye]			3.43239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.0470723	Eh
Dispersion correction	-0.00747861	Eh
Final Single Point Energy	-781.98292582	Eh
Nuclear Repulsion	660.01722785	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF56_orca
B	0.220191	-0.423251	0.759831
F	0.132357	0.585683	-0.231799
F	0.114342	0.132150	2.020202
F	-0.743555	-1.373616	0.524910
O	1.585663	-1.053454	0.653202
H	-1.329389	1.344282	-0.253628
H	2.142947	-1.226336	-0.288147
H	4.693417	0.545282	-2.988401
H	-1.597185	1.293531	2.813488
H	-3.042194	-1.286190	-0.371605
O	2.843799	-1.477295	-1.341285
H	2.512431	-2.177284	-1.911011
O	-2.269654	1.576546	-0.045937
H	-2.324071	1.735009	0.975974
H	3.156780	-0.717993	-1.903657
H	-2.846125	0.757239	-0.304208
O	-2.324564	1.811549	2.447267
H	-2.308098	2.672541	2.875736
O	3.761526	0.503869	-2.761028
H	3.294458	1.072153	-3.377266
O	-3.518192	-0.503191	-0.669468
H	-4.453860	-0.645587	-0.499431
H	2.151514	-0.977946	1.429358

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	1.381380
B1	F2	1.417389
B1	O5	1.507660
B1	F4	1.373750
O5	H7	1.107516
O5	H23	0.963487
H6	O13	0.990545
H7	O11	1.289680
H8	O19	0.960122
H9	O17	0.965164
H10	O21	0.963527
O11	H15	0.995369
O11	H12	0.961445
O13	H14	1.035555
O13	H16	1.034547
O17	H18	0.961854
O19	H20	0.959609
O21	H22	0.961594

Total SCF energy

	Value	Units
Total Energy	-782.04706776	Eh
Nuclear Repulsion	660.00680770	Eh
Electronic Energy	-1442.05387545	Eh
One Electron Energy	-2385.70908977	Eh
Two Electron Energy	943.65521432	Eh
Potential Energy	-1559.37386613	Eh
Kinetic Energy	777.32679838	Eh
Virial Ratio	2.00607244

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.62698	-0.16042	0.46655
y	3.22573	-2.67685	0.54888
z	-7.34233	6.19943	-1.14289
μ [Debye]			3.43392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04706776	Eh
Dispersion correction	-0.00747819	Eh
Final Single Point Energy	-781.98292985	Eh
Nuclear Repulsion	660.0068077	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF56_orca
B	0.220191	-0.423251	0.759831
F	0.132357	0.585683	-0.231799
F	0.114342	0.132150	2.020202
F	-0.743555	-1.373616	0.524910
O	1.585663	-1.053454	0.653202
H	-1.329389	1.344282	-0.253628
H	2.142947	-1.226336	-0.288147
H	4.693417	0.545282	-2.988401
H	-1.597185	1.293531	2.813488
H	-3.042194	-1.286190	-0.371605
O	2.843799	-1.477295	-1.341285
H	2.512431	-2.177284	-1.911011
O	-2.269654	1.576546	-0.045937
H	-2.324071	1.735009	0.975974
H	3.156780	-0.717993	-1.903657
H	-2.846125	0.757239	-0.304208
O	-2.324564	1.811549	2.447267
H	-2.308098	2.672541	2.875736
O	3.761526	0.503869	-2.761028
H	3.294458	1.072153	-3.377266
O	-3.518192	-0.503191	-0.669468
H	-4.453860	-0.645587	-0.499431
H	2.151514	-0.977946	1.429358

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	1.381380
B1	F2	1.417389
B1	O5	1.507660
B1	F4	1.373750
O5	H7	1.107516
O5	H23	0.963487
H6	O13	0.990545
H7	O11	1.289680
H8	O19	0.960122
H9	O17	0.965164
H10	O21	0.963527
O11	H15	0.995369
O11	H12	0.961445
O13	H14	1.035555
O13	H16	1.034547
O17	H18	0.961854
O19	H20	0.959609
O21	H22	0.961594

Total SCF energy

	Value	Units
Total Energy	-782.04705868	Eh
Nuclear Repulsion	660.00680770	Eh
Electronic Energy	-1442.05386638	Eh
One Electron Energy	-2385.70853178	Eh
Two Electron Energy	943.65466540	Eh
Potential Energy	-1559.37328022	Eh
Kinetic Energy	777.32622154	Eh
Virial Ratio	2.00607317

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.62698	-0.16043	0.46655
y	3.22573	-2.67684	0.54889
z	-7.34233	6.19942	-1.14291
μ [Debye]			3.43396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04705868	Eh
Dispersion correction	-0.00747819	Eh
Final Single Point Energy	-781.98292078	Eh
Nuclear Repulsion	660.0068077	Eh

Report data

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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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges