/7H2O/7H2O-BF3/gas CONF12

Title:	/7H2O/7H2O-BF3/gas CONF12_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496477
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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]

25
/7H2O/7H2O-BF3/gas CONF12_orca
O	1.050937	1.371983	1.189614
H	1.344936	0.507187	1.681096
H	1.439334	1.372821	0.211193
H	2.273540	-1.315572	1.703330
O	-0.537333	2.533728	-1.983682
H	-1.009870	1.957199	-2.589165
O	-1.418611	1.189768	0.578769
H	0.041340	1.330424	1.058083
H	-0.994692	2.385106	-1.145350
H	-2.081680	1.525331	1.184290
O	1.705442	-0.780202	2.311185
H	0.898488	-1.291570	2.430514
O	1.085375	-1.463840	-1.368524
H	0.332172	-1.395612	-0.749255
H	0.725247	-1.857117	-2.167041
O	1.743247	1.296886	-1.199007
H	1.014725	1.812870	-1.620174
H	1.588717	0.370240	-1.453280
O	3.069036	-2.126431	0.456352
H	3.869224	-1.682345	0.181076
H	2.464280	-2.074900	-0.304297
B	-1.823467	-0.139755	0.055001
F	-0.835594	-1.094713	0.476030
F	-3.055617	-0.493217	0.548530
F	-1.802781	-0.120424	-1.338735

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.052692
O1	H2	1.037238
O1	H8	1.018977
H4	O11	0.989365
O5	H9	0.966471
O5	H6	0.960358
O7	H10	0.958602
O7	B22	1.485218
O11	H12	0.962762
O13	H14	0.977478
O13	H15	0.960202
O16	H18	0.973246
O16	H17	0.987100
O19	H21	0.973125
O19	H20	0.955662
B22	F23	1.437047
B22	F24	1.373572
B22	F25	1.394024

Total SCF energy

	Value	Units
Total Energy	-857.98180949	Eh
Nuclear Repulsion	821.56581458	Eh
Electronic Energy	-1679.54762407	Eh
One Electron Energy	-2826.14151169	Eh
Two Electron Energy	1146.59388762	Eh
Potential Energy	-1710.76920266	Eh
Kinetic Energy	852.78739317	Eh
Virial Ratio	2.00609110

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.35939	-17.35315	1.00624
y	3.25885	-3.50538	-0.24653
z	-0.87129	0.38593	-0.48536
μ [Debye]			2.90797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98180949	Eh
Dispersion correction	-0.01060891	Eh
Final Single Point Energy	-857.90045307	Eh
Nuclear Repulsion	821.56581458	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF12_orca
O	1.050842	1.370961	1.189097
H	1.341700	0.507392	1.682988
H	1.439327	1.365710	0.211437
H	2.274400	-1.314003	1.703986
O	-0.537245	2.535292	-1.982608
H	-1.009457	1.959183	-2.589348
O	-1.418090	1.189120	0.577602
H	0.041185	1.332834	1.058382
H	-0.997107	2.387803	-1.145108
H	-2.082476	1.528018	1.182463
O	1.706311	-0.779434	2.313253
H	0.900604	-1.291516	2.432608
O	1.083776	-1.458575	-1.370154
H	0.334037	-1.400553	-0.745298
H	0.724181	-1.858040	-2.165672
O	1.742890	1.297230	-1.199443
H	1.014357	1.812253	-1.621720
H	1.590710	0.370428	-1.455671
O	3.066932	-2.125417	0.454911
H	3.878995	-1.693828	0.182522
H	2.465010	-2.063870	-0.307490
B	-1.825245	-0.140647	0.054524
F	-0.838268	-1.096824	0.476182
F	-3.057209	-0.492997	0.547764
F	-1.803769	-0.122673	-1.338598

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.052030
O1	H2	1.036474
O1	H8	1.018797
H4	O11	0.989796
O5	H9	0.966764
O5	H6	0.960739
O7	H10	0.960269
O7	B22	1.485822
O11	H12	0.962100
O13	H14	0.977712
O13	H15	0.960068
O16	H18	0.973537
O16	H17	0.987080
O19	H21	0.973321
O19	H20	0.959120
B22	F23	1.437426
B22	F24	1.373015
B22	F25	1.393403

Total SCF energy

	Value	Units
Total Energy	-857.98179532	Eh
Nuclear Repulsion	821.48128160	Eh
Electronic Energy	-1679.46307691	Eh
One Electron Energy	-2825.99883759	Eh
Two Electron Energy	1146.53576067	Eh
Potential Energy	-1710.76028050	Eh
Kinetic Energy	852.77848518	Eh
Virial Ratio	2.00610160

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.38227	-17.36504	1.01723
y	3.26006	-3.51618	-0.25612
z	-0.86545	0.38257	-0.48289
μ [Debye]			2.93523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98179532	Eh
Dispersion correction	-0.01060475	Eh
Final Single Point Energy	-857.90048593	Eh
Nuclear Repulsion	821.4812816	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF12_orca
O	1.048938	1.370128	1.188260
H	1.345393	0.506925	1.677155
H	1.434881	1.371189	0.210298
H	2.276288	-1.313669	1.706528
O	-0.537085	2.537760	-1.982898
H	-1.008838	1.961105	-2.589889
O	-1.419267	1.188553	0.576365
H	0.039314	1.328548	1.060203
H	-0.995982	2.388616	-1.144893
H	-2.085116	1.531211	1.179529
O	1.707603	-0.778824	2.315483
H	0.903159	-1.291847	2.435627
O	1.084169	-1.458013	-1.368008
H	0.331870	-1.392682	-0.747020
H	0.726521	-1.858616	-2.163663
O	1.742478	1.294456	-1.199613
H	1.015721	1.813372	-1.620074
H	1.584665	0.368378	-1.456335
O	3.065412	-2.124492	0.454058
H	3.894022	-1.715233	0.186275
H	2.468958	-2.050200	-0.312007
B	-1.828398	-0.142052	0.054109
F	-0.841244	-1.098747	0.476978
F	-3.059587	-0.492935	0.548218
F	-1.807478	-0.125075	-1.338079

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.051362
O1	H2	1.035386
O1	H8	1.018562
H4	O11	0.990095
O5	H9	0.966997
O5	H6	0.960999
O7	H10	0.961549
O7	B22	1.486825
O11	H12	0.961643
O13	H14	0.977675
O13	H15	0.959928
O16	H18	0.973875
O16	H17	0.987034
O19	H21	0.973721
O19	H20	0.962183
B22	F23	1.438248
B22	F24	1.372257
B22	F25	1.392449

Total SCF energy

	Value	Units
Total Energy	-857.98179126	Eh
Nuclear Repulsion	821.30235577	Eh
Electronic Energy	-1679.28414703	Eh
One Electron Energy	-2825.65237048	Eh
Two Electron Energy	1146.36822344	Eh
Potential Energy	-1710.75304293	Eh
Kinetic Energy	852.77125167	Eh
Virial Ratio	2.00611013

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.41952	-17.38894	1.03059
y	3.27427	-3.52786	-0.25359
z	-0.87109	0.38213	-0.48896
μ [Debye]			2.97021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98179126	Eh
Dispersion correction	-0.01060038	Eh
Final Single Point Energy	-857.9004853	Eh
Nuclear Repulsion	821.30235577	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF12_orca
O	1.048430	1.369998	1.188117
H	1.342564	0.507582	1.679840
H	1.435753	1.367812	0.210622
H	2.277801	-1.312818	1.705717
O	-0.537813	2.538230	-1.982771
H	-1.009382	1.961968	-2.590082
O	-1.419868	1.189083	0.575989
H	0.038799	1.329822	1.059001
H	-0.996068	2.387770	-1.144750
H	-2.085586	1.531521	1.178529
O	1.708858	-0.779030	2.315088
H	0.905015	-1.293273	2.435840
O	1.084693	-1.456325	-1.367465
H	0.332703	-1.393417	-0.745813
H	0.727664	-1.858599	-2.162640
O	1.742110	1.295311	-1.199991
H	1.015054	1.813480	-1.620692
H	1.585323	0.369096	-1.456671
O	3.066325	-2.125487	0.453909
H	3.893036	-1.716666	0.185361
H	2.468424	-2.051513	-0.310981
B	-1.828723	-0.141707	0.053818
F	-0.840996	-1.097767	0.476894
F	-3.059853	-0.492615	0.548165
F	-1.807867	-0.124596	-1.338378

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.051437
O1	H2	1.035407
O1	H8	1.018646
H4	O11	0.989929
O5	H9	0.966910
O5	H6	0.960876
O7	H10	0.960988
O7	B22	1.486885
O11	H12	0.961868
O13	H14	0.977700
O13	H15	0.959999
O16	H18	0.973828
O16	H17	0.986964
O19	H21	0.973660
O19	H20	0.960575
B22	F23	1.438280
B22	F24	1.372296
B22	F25	1.392457

Total SCF energy

	Value	Units
Total Energy	-857.98180636	Eh
Nuclear Repulsion	821.29126493	Eh
Electronic Energy	-1679.27307130	Eh
One Electron Energy	-2825.62758385	Eh
Two Electron Energy	1146.35451256	Eh
Potential Energy	-1710.75706140	Eh
Kinetic Energy	852.77525504	Eh
Virial Ratio	2.00610542

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.42054	-17.39063	1.02992
y	3.26489	-3.52491	-0.26001
z	-0.86792	0.38073	-0.48719
μ [Debye]			2.97042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98180636	Eh
Dispersion correction	-0.01060015	Eh
Final Single Point Energy	-857.90050223	Eh
Nuclear Repulsion	821.29126493	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF12_orca
O	1.047052	1.369869	1.188135
H	1.341761	0.508039	1.680274
H	1.435235	1.368142	0.210862
H	2.280576	-1.312199	1.705524
O	-0.539031	2.538619	-1.981959
H	-1.011107	1.964550	-2.590752
O	-1.420776	1.189826	0.575070
H	0.037357	1.329282	1.058452
H	-0.997874	2.387032	-1.144540
H	-2.086751	1.532783	1.176111
O	1.711102	-0.779192	2.314692
H	0.908303	-1.295122	2.436712
O	1.085422	-1.453076	-1.366140
H	0.334157	-1.395148	-0.742939
H	0.729648	-1.858533	-2.160347
O	1.741477	1.296824	-1.200146
H	1.014416	1.813478	-1.622381
H	1.586591	0.370073	-1.456029
O	3.067009	-2.127533	0.453784
H	3.894425	-1.724067	0.184818
H	2.468426	-2.051823	-0.310286
B	-1.829747	-0.141146	0.053035
F	-0.841658	-1.096745	0.476414
F	-3.060940	-0.491860	0.547492
F	-1.808681	-0.124204	-1.339133

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.051547
O1	H2	1.035280
O1	H8	1.018798
H4	O11	0.989688
O5	H9	0.966843
O5	H6	0.960750
O7	H10	0.960413
O7	B22	1.487032
O11	H12	0.962060
O13	H14	0.977821
O13	H15	0.960070
O16	H18	0.973824
O16	H17	0.986829
O19	H21	0.973569
O19	H20	0.959033
B22	F23	1.438311
B22	F24	1.372343
B22	F25	1.392430

Total SCF energy

	Value	Units
Total Energy	-857.98180950	Eh
Nuclear Repulsion	821.25428490	Eh
Electronic Energy	-1679.23609440	Eh
One Electron Energy	-2825.55884352	Eh
Two Electron Energy	1146.32274913	Eh
Potential Energy	-1710.75922540	Eh
Kinetic Energy	852.77741590	Eh
Virial Ratio	2.00610287

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.43067	-17.39718	1.03348
y	3.25173	-3.52133	-0.26961
z	-0.86181	0.37524	-0.48658
μ [Debye]			2.98326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9818095	Eh
Dispersion correction	-0.01059795	Eh
Final Single Point Energy	-857.90050942	Eh
Nuclear Repulsion	821.2542849	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF12_orca
O	1.045668	1.369700	1.187545
H	1.339309	0.508755	1.681186
H	1.434919	1.366273	0.210659
H	2.283728	-1.311492	1.705156
O	-0.541157	2.540056	-1.982212
H	-1.012978	1.966863	-2.591931
O	-1.421704	1.190118	0.574157
H	0.035800	1.330526	1.057123
H	-0.998641	2.385587	-1.144549
H	-2.088235	1.534121	1.173766
O	1.714040	-0.778907	2.314234
H	0.912699	-1.296593	2.438433
O	1.087164	-1.452370	-1.363283
H	0.334280	-1.391068	-0.742346
H	0.732360	-1.857240	-2.158161
O	1.740668	1.298309	-1.200554
H	1.013230	1.815117	-1.621762
H	1.585245	0.371408	-1.455765
O	3.067904	-2.130972	0.454209
H	3.898641	-1.735219	0.185342
H	2.469895	-2.052144	-0.309875
B	-1.831019	-0.140971	0.052269
F	-0.842771	-1.096428	0.475765
F	-3.062164	-0.491284	0.547201
F	-1.810486	-0.124263	-1.339837

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.051587
O1	H2	1.034955
O1	H8	1.019008
H4	O11	0.989529
O5	H9	0.966867
O5	H6	0.960689
O7	H10	0.960277
O7	B22	1.487180
O11	H12	0.962066
O13	H14	0.977832
O13	H15	0.960019
O16	H18	0.973876
O16	H17	0.986749
O19	H21	0.973475
O19	H20	0.958663
B22	F23	1.438361
B22	F24	1.372368
B22	F25	1.392358

Total SCF energy

	Value	Units
Total Energy	-857.98179769	Eh
Nuclear Repulsion	821.11912651	Eh
Electronic Energy	-1679.10092420	Eh
One Electron Energy	-2825.28675794	Eh
Two Electron Energy	1146.18583374	Eh
Potential Energy	-1710.76065966	Eh
Kinetic Energy	852.77886197	Eh
Virial Ratio	2.00610115

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.44435	-17.40788	1.03648
y	3.24805	-3.51940	-0.27135
z	-0.85666	0.37047	-0.48619
μ [Debye]			2.99058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98179769	Eh
Dispersion correction	-0.01059466	Eh
Final Single Point Energy	-857.90051192	Eh
Nuclear Repulsion	821.11912651	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF12_orca
O	1.045668	1.369700	1.187545
H	1.339309	0.508755	1.681186
H	1.434919	1.366273	0.210659
H	2.283728	-1.311492	1.705156
O	-0.541157	2.540056	-1.982212
H	-1.012978	1.966863	-2.591931
O	-1.421704	1.190118	0.574157
H	0.035800	1.330526	1.057123
H	-0.998641	2.385587	-1.144549
H	-2.088235	1.534121	1.173766
O	1.714040	-0.778907	2.314234
H	0.912699	-1.296593	2.438433
O	1.087164	-1.452370	-1.363283
H	0.334280	-1.391068	-0.742346
H	0.732360	-1.857240	-2.158161
O	1.740668	1.298309	-1.200554
H	1.013230	1.815117	-1.621762
H	1.585245	0.371408	-1.455765
O	3.067904	-2.130972	0.454209
H	3.898641	-1.735219	0.185342
H	2.469895	-2.052144	-0.309875
B	-1.831019	-0.140971	0.052269
F	-0.842771	-1.096428	0.475765
F	-3.062164	-0.491284	0.547201
F	-1.810486	-0.124263	-1.339837

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.051587
O1	H2	1.034955
O1	H8	1.019008
H4	O11	0.989529
O5	H9	0.966867
O5	H6	0.960689
O7	H10	0.960277
O7	B22	1.487180
O11	H12	0.962066
O13	H14	0.977832
O13	H15	0.960019
O16	H18	0.973876
O16	H17	0.986749
O19	H21	0.973475
O19	H20	0.958663
B22	F23	1.438361
B22	F24	1.372368
B22	F25	1.392358

Total SCF energy

	Value	Units
Total Energy	-857.98180045	Eh
Nuclear Repulsion	821.11912651	Eh
Electronic Energy	-1679.10092695	Eh
One Electron Energy	-2825.28692833	Eh
Two Electron Energy	1146.18600138	Eh
Potential Energy	-1710.76081425	Eh
Kinetic Energy	852.77901380	Eh
Virial Ratio	2.00610098

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.44435	-17.40789	1.03646
y	3.24805	-3.51941	-0.27135
z	-0.85666	0.37049	-0.48617
μ [Debye]			2.99052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98180045	Eh
Dispersion correction	-0.01059466	Eh
Final Single Point Energy	-857.90051468	Eh
Nuclear Repulsion	821.11912651	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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges