/6H2O/6Agua-BF3/basicity/gas CONF3

Title:	/6H2O/6Agua-BF3/basicity/gas CONF3_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498395
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 CONF3_orca
B	0.109913	-0.579087	-0.179434
F	-1.104245	-1.141400	0.160039
F	-0.071856	0.706435	-0.732999
F	0.933531	-0.482763	0.933789
O	0.750554	-1.396454	-1.255239
H	-1.398457	1.481327	-0.128561
H	1.777897	-1.053739	-1.689104
H	3.355400	0.426758	0.688893
H	-1.108201	1.780456	3.400938
H	-3.624177	-0.866186	-0.111365
O	2.868302	-0.677849	-2.081955
H	2.811963	-0.079236	-2.836048
O	-2.173910	1.699316	0.448624
H	-1.878484	1.512447	1.415856
H	3.361416	-0.209986	-1.335587
H	-2.941827	1.052338	0.191950
O	-1.387895	1.111834	2.769789
H	-0.712996	0.424380	2.759600
O	3.935821	0.502292	-0.074858
H	4.825889	0.298437	0.226652
O	-3.926358	0.041512	-0.205902
H	-4.846835	0.077826	0.068173
H	0.708409	-2.350435	-1.118348

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	1.411397
B1	F4	1.388125
B1	O5	1.495281
B1	F2	1.380441
O5	H23	0.964674
O5	H7	1.166673
H6	O13	0.990954
H7	O11	1.218445
H8	O19	0.962242
H9	O17	0.961058
H10	O21	0.961336
O11	H15	1.009516
O11	H12	0.964452
O13	H16	1.036416
O13	H14	1.028462
O17	H18	0.963424
O19	H20	0.961606
O21	H22	0.961100

Total SCF energy

	Value	Units
Total Energy	-782.04752788	Eh
Nuclear Repulsion	677.81328921	Eh
Electronic Energy	-1459.86081709	Eh
One Electron Energy	-2420.90413893	Eh
Two Electron Energy	961.04332183	Eh
Potential Energy	-1559.38371498	Eh
Kinetic Energy	777.33618710	Eh
Virial Ratio	2.00606088

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.55231	-0.34524	0.20707
y	3.68140	-3.60842	0.07298
z	1.23031	-0.32769	0.90262
μ [Debye]			2.36117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04752788	Eh
Dispersion correction	-0.00793949	Eh
Final Single Point Energy	-781.98344145	Eh
Nuclear Repulsion	677.81328921	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF3_orca
B	0.110692	-0.577640	-0.176682
F	-1.102875	-1.140360	0.161755
F	-0.069831	0.708210	-0.730997
F	0.934078	-0.481743	0.937188
O	0.751779	-1.395759	-1.253495
H	-1.401050	1.482947	-0.129570
H	1.779405	-1.054408	-1.688420
H	3.357464	0.427748	0.689265
H	-1.110850	1.784186	3.401439
H	-3.628973	-0.869693	-0.126589
O	2.868856	-0.676792	-2.084012
H	2.812212	-0.082065	-2.840582
O	-2.174978	1.697837	0.450019
H	-1.873968	1.514362	1.415764
H	3.362141	-0.208007	-1.338956
H	-2.941056	1.046899	0.199665
O	-1.388446	1.112088	2.772317
H	-0.711059	0.426965	2.764741
O	3.937274	0.500453	-0.074966
H	4.826830	0.294894	0.225421
O	-3.929134	0.041207	-0.207559
H	-4.849499	0.076668	0.067876
H	0.704843	-2.349776	-1.118701

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	1.411830
B1	F4	1.388477
B1	O5	1.496609
B1	F2	1.379833
O5	H23	0.964635
O5	H7	1.166917
H6	O13	0.990488
H7	O11	1.219012
H8	O19	0.962037
H9	O17	0.961546
H10	O21	0.962492
O11	H15	1.009058
O11	H12	0.964006
O13	H16	1.035989
O13	H14	1.028073
O17	H18	0.963485
O19	H20	0.961143
O21	H22	0.961350

Total SCF energy

	Value	Units
Total Energy	-782.04750163	Eh
Nuclear Repulsion	677.59425305	Eh
Electronic Energy	-1459.64175468	Eh
One Electron Energy	-2420.47823433	Eh
Two Electron Energy	960.83647965	Eh
Potential Energy	-1559.37873374	Eh
Kinetic Energy	777.33123211	Eh
Virial Ratio	2.00606726

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.54169	-0.34272	0.19897
y	3.67038	-3.59802	0.07236
z	1.20165	-0.31277	0.88888
μ [Debye]			2.32257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04750163	Eh
Dispersion correction	-0.00793362	Eh
Final Single Point Energy	-781.98348753	Eh
Nuclear Repulsion	677.59425305	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF3_orca
B	0.112871	-0.574736	-0.171401
F	-1.099561	-1.138352	0.165155
F	-0.066023	0.711867	-0.725888
F	0.936061	-0.479492	0.943253
O	0.754644	-1.393383	-1.250165
H	-1.402400	1.487890	-0.124096
H	1.780828	-1.053182	-1.687731
H	3.361790	0.428730	0.688534
H	-1.113659	1.793532	3.400872
H	-3.638077	-0.875220	-0.152771
O	2.870151	-0.675943	-2.087848
H	2.814722	-0.087899	-2.849083
O	-2.178684	1.694468	0.454176
H	-1.880320	1.506727	1.419287
H	3.364653	-0.207067	-1.344716
H	-2.941502	1.043125	0.198284
O	-1.387599	1.113324	2.777995
H	-0.704447	0.433724	2.774854
O	3.941061	0.496901	-0.076227
H	4.829606	0.287125	0.222698
O	-3.935175	0.039961	-0.210557
H	-4.854278	0.073638	0.070150
H	0.699182	-2.347525	-1.119831

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	1.412376
B1	F4	1.388944
B1	O5	1.498595
B1	F2	1.378740
O5	H23	0.964598
O5	H7	1.166299
H6	O13	0.989793
H7	O11	1.220257
H8	O19	0.961801
H9	O17	0.962134
H10	O21	0.963931
O11	H15	1.008277
O11	H12	0.963508
O13	H16	1.035191
O13	H14	1.027476
O17	H18	0.963620
O19	H20	0.960663
O21	H22	0.961603

Total SCF energy

	Value	Units
Total Energy	-782.04739163	Eh
Nuclear Repulsion	677.16374546	Eh
Electronic Energy	-1459.21113709	Eh
One Electron Energy	-2419.63981516	Eh
Two Electron Energy	960.42867807	Eh
Potential Energy	-1559.37115582	Eh
Kinetic Energy	777.32376419	Eh
Virial Ratio	2.00607678

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.51344	-0.33473	0.17872
y	3.64841	-3.57718	0.07122
z	1.14158	-0.28243	0.85915
μ [Debye]			2.23787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04739163	Eh
Dispersion correction	-0.00792205	Eh
Final Single Point Energy	-781.98351407	Eh
Nuclear Repulsion	677.16374546	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF3_orca
B	0.114982	-0.571961	-0.168412
F	-1.097000	-1.136360	0.166821
F	-0.063783	0.715005	-0.721945
F	0.938405	-0.477473	0.945960
O	0.756916	-1.390590	-1.247997
H	-1.405884	1.487793	-0.121443
H	1.781389	-1.052085	-1.687516
H	3.365048	0.428388	0.686229
H	-1.115970	1.799297	3.401274
H	-3.644188	-0.876637	-0.166893
O	2.871171	-0.676576	-2.089984
H	2.816946	-0.091682	-2.853760
O	-2.182314	1.690984	0.457564
H	-1.882407	1.503747	1.422225
H	3.366687	-0.207571	-1.348104
H	-2.943672	1.038708	0.201427
O	-1.388109	1.115254	2.782105
H	-0.702064	0.438594	2.781177
O	3.945055	0.494901	-0.078143
H	4.832668	0.280892	0.221018
O	-3.939323	0.038951	-0.215035
H	-4.857286	0.071416	0.069120
H	0.696572	-2.344788	-1.120723

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	1.412316
B1	F4	1.388805
B1	O5	1.499245
B1	F2	1.378342
O5	H23	0.964538
O5	H7	1.165035
H6	O13	0.989636
H7	O11	1.220906
H8	O19	0.961819
H9	O17	0.961948
H10	O21	0.963184
O11	H15	1.007913
O11	H12	0.963533
O13	H16	1.034764
O13	H14	1.027411
O17	H18	0.963601
O19	H20	0.960809
O21	H22	0.961485

Total SCF energy

	Value	Units
Total Energy	-782.04733355	Eh
Nuclear Repulsion	676.91793268	Eh
Electronic Energy	-1458.96526623	Eh
One Electron Energy	-2419.15439799	Eh
Two Electron Energy	960.18913176	Eh
Potential Energy	-1559.37300415	Eh
Kinetic Energy	777.32567060	Eh
Virial Ratio	2.00607424

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.49083	-0.32633	0.16450
y	3.62666	-3.55957	0.06709
z	1.11029	-0.26289	0.84740
μ [Debye]			2.20074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04733355	Eh
Dispersion correction	-0.0079154	Eh
Final Single Point Energy	-781.98352342	Eh
Nuclear Repulsion	676.91793268	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF3_orca
B	0.119640	-0.565311	-0.163876
F	-1.091773	-1.131399	0.170276
F	-0.061082	0.721903	-0.714655
F	0.944575	-0.471924	0.948613
O	0.760695	-1.383656	-1.244648
H	-1.413109	1.485116	-0.114180
H	1.782087	-1.050620	-1.687443
H	3.372802	0.425428	0.679449
H	-1.120053	1.809919	3.403085
H	-3.654823	-0.878663	-0.186118
O	2.873911	-0.679396	-2.094022
H	2.822207	-0.096933	-2.859942
O	-2.190548	1.683729	0.464848
H	-1.889967	1.497328	1.429788
H	3.372681	-0.211337	-1.354203
H	-2.950196	1.032008	0.204263
O	-1.390281	1.120486	2.789895
H	-0.700802	0.447501	2.791917
O	3.955143	0.490464	-0.083472
H	4.840525	0.268375	0.217675
O	-3.947215	0.036278	-0.224038
H	-4.863714	0.066739	0.064176
H	0.693125	-2.337835	-1.122379

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	1.411715
B1	F4	1.388118
B1	O5	1.499569
B1	F2	1.378272
O5	H23	0.964351
O5	H7	1.161991
H6	O13	0.989511
H7	O11	1.222781
H8	O19	0.961977
H9	O17	0.961428
H10	O21	0.961274
O11	H15	1.007563
O11	H12	0.963623
O13	H16	1.034268
O13	H14	1.027718
O17	H18	0.963480
O19	H20	0.961205
O21	H22	0.961231

Total SCF energy

	Value	Units
Total Energy	-782.04724325	Eh
Nuclear Repulsion	676.46078130	Eh
Electronic Energy	-1458.50802455	Eh
One Electron Energy	-2418.24658909	Eh
Two Electron Energy	959.73856454	Eh
Potential Energy	-1559.38119769	Eh
Kinetic Energy	777.33395444	Eh
Virial Ratio	2.00606340

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.44465	-0.30789	0.13676
y	3.57257	-3.51844	0.05413
z	1.06345	-0.22735	0.83610
μ [Debye]			2.15783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04724325	Eh
Dispersion correction	-0.00790339	Eh
Final Single Point Energy	-781.98353079	Eh
Nuclear Repulsion	676.4607813	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF3_orca
B	0.122971	-0.558854	-0.160355
F	-1.087343	-1.127195	0.175162
F	-0.061180	0.728135	-0.709273
F	0.950496	-0.465735	0.949616
O	0.762064	-1.376624	-1.242979
H	-1.419086	1.483235	-0.107814
H	1.781307	-1.047437	-1.687600
H	3.380993	0.423317	0.673266
H	-1.124929	1.819138	3.404411
H	-3.662479	-0.882618	-0.205474
O	2.877112	-0.683232	-2.097060
H	2.828918	-0.101859	-2.864027
O	-2.197436	1.678217	0.471086
H	-1.896366	1.493142	1.436528
H	3.379312	-0.216124	-1.359205
H	-2.955705	1.026633	0.207230
O	-1.393761	1.124818	2.795887
H	-0.701593	0.454605	2.800302
O	3.965229	0.485200	-0.088567
H	4.848297	0.256889	0.214657
O	-3.953747	0.034262	-0.228356
H	-4.869754	0.061245	0.061889
H	0.690498	-2.330962	-1.124271

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	1.411228
B1	F4	1.387625
B1	O5	1.499754
B1	F2	1.378566
O5	H23	0.964352
O5	H7	1.159702
H6	O13	0.989430
H7	O11	1.225190
H8	O19	0.962055
H9	O17	0.961588
H10	O21	0.962304
O11	H15	1.007385
O11	H12	0.963616
O13	H16	1.033999
O13	H14	1.028092
O17	H18	0.963484
O19	H20	0.961187
O21	H22	0.961270

Total SCF energy

	Value	Units
Total Energy	-782.04718117	Eh
Nuclear Repulsion	676.04412350	Eh
Electronic Energy	-1458.09130468	Eh
One Electron Energy	-2417.42271960	Eh
Two Electron Energy	959.33141492	Eh
Potential Energy	-1559.37933037	Eh
Kinetic Energy	777.33214919	Eh
Virial Ratio	2.00606566

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.41287	-0.29541	0.11746
y	3.52147	-3.47946	0.04201
z	1.02236	-0.19819	0.82418
μ [Debye]			2.11875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04718117	Eh
Dispersion correction	-0.00789307	Eh
Final Single Point Energy	-781.98353495	Eh
Nuclear Repulsion	676.0441235	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF3_orca
B	0.122971	-0.558854	-0.160355
F	-1.087343	-1.127195	0.175162
F	-0.061180	0.728135	-0.709273
F	0.950496	-0.465735	0.949616
O	0.762064	-1.376624	-1.242979
H	-1.419086	1.483235	-0.107814
H	1.781307	-1.047437	-1.687600
H	3.380993	0.423317	0.673266
H	-1.124929	1.819138	3.404411
H	-3.662479	-0.882618	-0.205474
O	2.877112	-0.683232	-2.097060
H	2.828918	-0.101859	-2.864027
O	-2.197436	1.678217	0.471086
H	-1.896366	1.493142	1.436528
H	3.379312	-0.216124	-1.359205
H	-2.955705	1.026633	0.207230
O	-1.393761	1.124818	2.795887
H	-0.701593	0.454605	2.800302
O	3.965229	0.485200	-0.088567
H	4.848297	0.256889	0.214657
O	-3.953747	0.034262	-0.228356
H	-4.869754	0.061245	0.061889
H	0.690498	-2.330962	-1.124271

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	1.411228
B1	F4	1.387625
B1	O5	1.499754
B1	F2	1.378566
O5	H23	0.964352
O5	H7	1.159702
H6	O13	0.989430
H7	O11	1.225190
H8	O19	0.962055
H9	O17	0.961588
H10	O21	0.962304
O11	H15	1.007385
O11	H12	0.963616
O13	H16	1.033999
O13	H14	1.028092
O17	H18	0.963484
O19	H20	0.961187
O21	H22	0.961270

Total SCF energy

	Value	Units
Total Energy	-782.04717966	Eh
Nuclear Repulsion	676.04412350	Eh
Electronic Energy	-1458.09130316	Eh
One Electron Energy	-2417.42267676	Eh
Two Electron Energy	959.33137361	Eh
Potential Energy	-1559.37923476	Eh
Kinetic Energy	777.33205511	Eh
Virial Ratio	2.00606578

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.41287	-0.29540	0.11747
y	3.52147	-3.47946	0.04201
z	1.02236	-0.19820	0.82416
μ [Debye]			2.11872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04717966	Eh
Dispersion correction	-0.00789307	Eh
Final Single Point Energy	-781.98353344	Eh
Nuclear Repulsion	676.0441235	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