/6H2O/6Agua-BF3/basicity/gas CONF41

Title:	/6H2O/6Agua-BF3/basicity/gas CONF41_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498428
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 CONF41_orca
B	0.028366	-0.526051	0.036715
F	0.594437	-0.368245	-1.249372
F	0.974683	-1.069859	0.882338
F	-0.462784	0.677245	0.497408
O	-1.146323	-1.456333	-0.096807
H	-2.134811	-1.240662	0.398058
H	1.973389	0.490016	-1.272357
H	4.797726	-0.821715	0.420038
H	0.825670	2.709324	0.556704
H	-6.071992	-0.555202	-0.462501
O	2.745454	1.050048	-1.000393
H	2.358677	1.884117	-0.529666
O	-3.260326	-1.033969	0.940203
H	-3.990171	-0.703262	0.343617
H	3.314626	0.497711	-0.336148
H	-3.208419	-0.449611	1.703947
O	1.684280	2.973419	0.207739
H	1.578074	3.835692	-0.204368
O	4.018489	-0.315896	0.667616
H	3.433234	-0.899880	1.161751
O	-5.205291	-0.150928	-0.547491
H	-5.102312	0.090672	-1.471080
H	-0.940750	-2.397763	-0.132767

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	1.413987
B1	F4	1.378908
B1	O5	1.504376
B1	F3	1.380696
O5	H23	0.964284
O5	H6	1.126283
H6	O13	1.266265
H7	O11	0.991809
H8	O19	0.961435
H9	O17	0.963708
H10	O21	0.960121
O11	H15	1.034531
O11	H12	1.032885
O13	H14	0.998977
O13	H16	0.963054
O17	H18	0.961575
O19	H20	0.963187
O21	H22	0.960204

Total SCF energy

	Value	Units
Total Energy	-782.04809087	Eh
Nuclear Repulsion	654.81624124	Eh
Electronic Energy	-1436.86433211	Eh
One Electron Energy	-2375.37734146	Eh
Two Electron Energy	938.51300934	Eh
Potential Energy	-1559.38380810	Eh
Kinetic Energy	777.33571723	Eh
Virial Ratio	2.00606221

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.01094	2.75575	-1.25519
y	3.43781	-3.32677	0.11104
z	-0.26770	-0.08072	-0.34842
μ [Debye]			3.32309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04809087	Eh
Dispersion correction	-0.00744024	Eh
Final Single Point Energy	-781.9847182	Eh
Nuclear Repulsion	654.81624124	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF41_orca
B	0.029282	-0.526370	0.035294
F	0.595177	-0.368970	-1.250793
F	0.974853	-1.070881	0.880356
F	-0.461130	0.677146	0.495714
O	-1.146902	-1.456356	-0.098937
H	-2.134819	-1.239995	0.397337
H	1.972347	0.489947	-1.271344
H	4.798034	-0.822410	0.421775
H	0.825456	2.709271	0.557516
H	-6.072975	-0.557452	-0.462183
O	2.744842	1.049974	-1.000021
H	2.359090	1.883835	-0.528559
O	-3.259518	-1.032109	0.940179
H	-3.990725	-0.704100	0.343869
H	3.314906	0.497186	-0.337058
H	-3.207177	-0.445833	1.702126
O	1.683854	2.973845	0.208385
H	1.577633	3.836147	-0.203588
O	4.018574	-0.315990	0.667903
H	3.432824	-0.899593	1.162008
O	-5.206107	-0.152178	-0.546481
H	-5.103494	0.091229	-1.469709
H	-0.940100	-2.397476	-0.130604

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	1.413871
B1	F4	1.378746
B1	O5	1.505424
B1	F3	1.380118
O5	H23	0.964094
O5	H6	1.126534
H6	O13	1.266034
H7	O11	0.991965
H8	O19	0.961560
H9	O17	0.963711
H10	O21	0.960632
O11	H15	1.034441
O11	H12	1.032669
O13	H14	0.998919
O13	H16	0.962820
O17	H18	0.961545
O19	H20	0.963242
O21	H22	0.960274

Total SCF energy

	Value	Units
Total Energy	-782.04811162	Eh
Nuclear Repulsion	654.83524858	Eh
Electronic Energy	-1436.88336019	Eh
One Electron Energy	-2375.41166233	Eh
Two Electron Energy	938.52830214	Eh
Potential Energy	-1559.38361299	Eh
Kinetic Energy	777.33550138	Eh
Virial Ratio	2.00606252

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.01744	2.76189	-1.25555
y	3.44218	-3.32974	0.11244
z	-0.25084	-0.09097	-0.34181
μ [Debye]			3.31982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04811162	Eh
Dispersion correction	-0.00744085	Eh
Final Single Point Energy	-781.98471617	Eh
Nuclear Repulsion	654.83524858	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF41_orca
B	0.032630	-0.527357	0.028480
F	0.599406	-0.370830	-1.257039
F	0.973712	-1.076165	0.872422
F	-0.454924	0.676854	0.488617
O	-1.149302	-1.456053	-0.109672
H	-2.135056	-1.235647	0.391524
H	1.970339	0.486554	-1.267636
H	4.798882	-0.825626	0.428570
H	0.825675	2.709207	0.561660
H	-6.077435	-0.570926	-0.460078
O	2.742727	1.048986	-0.998311
H	2.357695	1.883515	-0.529562
O	-3.255401	-1.022701	0.939067
H	-3.990720	-0.701294	0.344287
H	3.315435	0.499131	-0.336075
H	-3.199223	-0.429331	1.694769
O	1.683324	2.975181	0.211993
H	1.577281	3.838313	-0.198031
O	4.018669	-0.317555	0.669880
H	3.431302	-0.900371	1.163148
O	-5.212037	-0.159819	-0.541516
H	-5.111677	0.091370	-1.463127
H	-0.937391	-2.396573	-0.120167

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	1.413611
B1	F4	1.378245
B1	O5	1.509479
B1	F3	1.378065
O5	H23	0.964155
O5	H6	1.127602
H6	O13	1.265038
H7	O11	0.992698
H8	O19	0.961821
H9	O17	0.963624
H10	O21	0.961538
O11	H15	1.033872
O11	H12	1.031704
O13	H14	0.998879
O13	H16	0.962460
O17	H18	0.961437
O19	H20	0.963321
O21	H22	0.960487

Total SCF energy

	Value	Units
Total Energy	-782.04821359	Eh
Nuclear Repulsion	654.89160039	Eh
Electronic Energy	-1436.93981398	Eh
One Electron Energy	-2375.50636544	Eh
Two Electron Energy	938.56655146	Eh
Potential Energy	-1559.38234305	Eh
Kinetic Energy	777.33412946	Eh
Virial Ratio	2.00606442

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.03908	2.78332	-1.25576
y	3.46339	-3.33996	0.12343
z	-0.17805	-0.13729	-0.31535
μ [Debye]			3.30591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04821359	Eh
Dispersion correction	-0.00744326	Eh
Final Single Point Energy	-781.98473187	Eh
Nuclear Repulsion	654.89160039	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF41_orca
B	0.032046	-0.527117	0.027841
F	0.600065	-0.369861	-1.257173
F	0.972683	-1.076206	0.872719
F	-0.455769	0.677039	0.488225
O	-1.149160	-1.455792	-0.111233
H	-2.134718	-1.234599	0.389818
H	1.969734	0.488319	-1.268681
H	4.799252	-0.825205	0.429240
H	0.825591	2.709588	0.561460
H	-6.077462	-0.573321	-0.459218
O	2.743054	1.048932	-0.998079
H	2.359586	1.882736	-0.526804
O	-3.254495	-1.021474	0.938726
H	-3.991470	-0.702395	0.344477
H	3.315056	0.496505	-0.337576
H	-3.197754	-0.426378	1.693289
O	1.683580	2.975132	0.212360
H	1.577823	3.838217	-0.197872
O	4.018689	-0.317803	0.670305
H	3.431777	-0.900849	1.163735
O	-5.213262	-0.160809	-0.540802
H	-5.113516	0.090661	-1.462302
H	-0.937421	-2.396455	-0.119252

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	1.413731
B1	F4	1.378372
B1	O5	1.508982
B1	F3	1.378447
O5	H23	0.964233
O5	H6	1.127521
H6	O13	1.265157
H7	O11	0.992742
H8	O19	0.961690
H9	O17	0.963602
H10	O21	0.961074
O11	H15	1.033744
O11	H12	1.031686
O13	H14	0.999037
O13	H16	0.962665
O17	H18	0.961452
O19	H20	0.963266
O21	H22	0.960390

Total SCF energy

	Value	Units
Total Energy	-782.04821729	Eh
Nuclear Repulsion	654.88814376	Eh
Electronic Energy	-1436.93636105	Eh
One Electron Energy	-2375.49969729	Eh
Two Electron Energy	938.56333624	Eh
Potential Energy	-1559.38278346	Eh
Kinetic Energy	777.33456617	Eh
Virial Ratio	2.00606386

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.03518	2.77965	-1.25553
y	3.45956	-3.33873	0.12082
z	-0.17576	-0.14018	-0.31594
μ [Debye]			3.30508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04821729	Eh
Dispersion correction	-0.0074433	Eh
Final Single Point Energy	-781.9847386	Eh
Nuclear Repulsion	654.88814376	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF41_orca
B	0.029259	-0.525689	0.025637
F	0.601217	-0.365550	-1.257698
F	0.968983	-1.075071	0.873568
F	-0.460014	0.678095	0.486670
O	-1.148777	-1.454745	-0.117088
H	-2.133057	-1.231420	0.384928
H	1.970692	0.489186	-1.270056
H	4.800145	-0.825144	0.429989
H	0.827248	2.710523	0.562167
H	-6.078597	-0.585531	-0.455873
O	2.744729	1.048132	-0.997448
H	2.361962	1.881701	-0.525314
O	-3.251391	-1.016155	0.936781
H	-3.992106	-0.702396	0.343903
H	3.314578	0.494642	-0.336635
H	-3.191596	-0.415159	1.686982
O	1.686187	2.974391	0.214190
H	1.581495	3.838265	-0.194782
O	4.018483	-0.320318	0.671642
H	3.432993	-0.904775	1.164818
O	-5.218704	-0.166606	-0.538440
H	-5.122519	0.088174	-1.459190
H	-0.937317	-2.395689	-0.115530

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	1.414118
B1	F4	1.378780
B1	O5	1.507078
B1	F3	1.379815
O5	H23	0.964413
O5	H6	1.127254
H6	O13	1.265524
H7	O11	0.992909
H8	O19	0.961375
H9	O17	0.963582
H10	O21	0.960068
O11	H15	1.033321
O11	H12	1.031629
O13	H14	0.999304
O13	H16	0.963106
O17	H18	0.961508
O19	H20	0.963126
O21	H22	0.960180

Total SCF energy

	Value	Units
Total Energy	-782.04822919	Eh
Nuclear Repulsion	654.88318143	Eh
Electronic Energy	-1436.93141062	Eh
One Electron Energy	-2375.48975807	Eh
Two Electron Energy	938.55834745	Eh
Potential Energy	-1559.38398026	Eh
Kinetic Energy	777.33575106	Eh
Virial Ratio	2.00606235

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.01394	2.76120	-1.25274
y	3.44434	-3.32731	0.11703
z	-0.16482	-0.15055	-0.31537
μ [Debye]			3.29701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04822919	Eh
Dispersion correction	-0.00744367	Eh
Final Single Point Energy	-781.98475053	Eh
Nuclear Repulsion	654.88318143	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF41_orca
B	0.028352	-0.524427	0.023921
F	0.602052	-0.363482	-1.258527
F	0.967043	-1.073683	0.873173
F	-0.462002	0.679124	0.484497
O	-1.148957	-1.453691	-0.121647
H	-2.132996	-1.228296	0.380242
H	1.970866	0.489402	-1.268983
H	4.801206	-0.826228	0.431167
H	0.828949	2.711022	0.563163
H	-6.081171	-0.597745	-0.453021
O	2.745715	1.047633	-0.996655
H	2.363835	1.881259	-0.524230
O	-3.249537	-1.011151	0.934958
H	-3.991591	-0.699183	0.343083
H	3.315023	0.493663	-0.336069
H	-3.186584	-0.406236	1.681582
O	1.688525	2.974219	0.216206
H	1.585017	3.838568	-0.192072
O	4.018593	-0.322480	0.672390
H	3.433506	-0.907745	1.165078
O	-5.223879	-0.172767	-0.536256
H	-5.131111	0.085674	-1.456435
H	-0.936980	-2.394593	-0.112329

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	1.414110
B1	F4	1.378808
B1	O5	1.506910
B1	F3	1.379874
O5	H23	0.964530
O5	H6	1.127399
H6	O13	1.265514
H7	O11	0.993064
H8	O19	0.961475
H9	O17	0.963599
H10	O21	0.960460
O11	H15	1.033135
O11	H12	1.031480
O13	H14	0.999142
O13	H16	0.962981
O17	H18	0.961511
O19	H20	0.963122
O21	H22	0.960274

Total SCF energy

	Value	Units
Total Energy	-782.04825450	Eh
Nuclear Repulsion	654.88760309	Eh
Electronic Energy	-1436.93585759	Eh
One Electron Energy	-2375.49530051	Eh
Two Electron Energy	938.55944291	Eh
Potential Energy	-1559.38398239	Eh
Kinetic Energy	777.33572789	Eh
Virial Ratio	2.00606241

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.00335	2.75493	-1.24841
y	3.43412	-3.31740	0.11672
z	-0.15064	-0.16039	-0.31103
μ [Debye]			3.28364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.0482545	Eh
Dispersion correction	-0.0074445	Eh
Final Single Point Energy	-781.98475544	Eh
Nuclear Repulsion	654.88760309	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF41_orca
B	0.028352	-0.524427	0.023921
F	0.602052	-0.363482	-1.258527
F	0.967043	-1.073683	0.873173
F	-0.462002	0.679124	0.484497
O	-1.148957	-1.453691	-0.121647
H	-2.132996	-1.228296	0.380242
H	1.970866	0.489402	-1.268983
H	4.801206	-0.826228	0.431167
H	0.828949	2.711022	0.563163
H	-6.081171	-0.597745	-0.453021
O	2.745715	1.047633	-0.996655
H	2.363835	1.881259	-0.524230
O	-3.249537	-1.011151	0.934958
H	-3.991591	-0.699183	0.343083
H	3.315023	0.493663	-0.336069
H	-3.186584	-0.406236	1.681582
O	1.688525	2.974219	0.216206
H	1.585017	3.838568	-0.192072
O	4.018593	-0.322480	0.672390
H	3.433506	-0.907745	1.165078
O	-5.223879	-0.172767	-0.536256
H	-5.131111	0.085674	-1.456435
H	-0.936980	-2.394593	-0.112329

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	1.414110
B1	F4	1.378808
B1	O5	1.506910
B1	F3	1.379874
O5	H23	0.964530
O5	H6	1.127399
H6	O13	1.265514
H7	O11	0.993064
H8	O19	0.961475
H9	O17	0.963599
H10	O21	0.960460
O11	H15	1.033135
O11	H12	1.031480
O13	H14	0.999142
O13	H16	0.962981
O17	H18	0.961511
O19	H20	0.963122
O21	H22	0.960274

Total SCF energy

	Value	Units
Total Energy	-782.04824814	Eh
Nuclear Repulsion	654.88760309	Eh
Electronic Energy	-1436.93585123	Eh
One Electron Energy	-2375.49494573	Eh
Two Electron Energy	938.55909449	Eh
Potential Energy	-1559.38361074	Eh
Kinetic Energy	777.33536259	Eh
Virial Ratio	2.00606287

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.00335	2.75490	-1.24845
y	3.43412	-3.31740	0.11671
z	-0.15064	-0.16046	-0.31110
μ [Debye]			3.28377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04824814	Eh
Dispersion correction	-0.0074445	Eh
Final Single Point Energy	-781.98474908	Eh
Nuclear Repulsion	654.88760309	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