/8H2O/8h2O-BF3/gas CONF41

Title:	/8H2O/8h2O-BF3/gas CONF41_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495789
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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]

28
/8H2O/8h2O-BF3/gas CONF41_orca
B	0.219026	-1.567575	0.220567
F	0.323741	-2.786357	-0.390271
F	-0.953082	-0.913821	-0.213557
F	0.183259	-1.665576	1.618104
O	1.434785	-0.750741	-0.127582
H	1.599532	0.082869	0.446802
H	1.500866	-0.432791	-1.119497
H	0.757071	-0.292616	-2.918216
H	-0.233732	-0.254616	2.614974
O	-2.376653	2.225274	2.165580
H	-3.219154	1.871462	2.454674
O	1.704981	1.450488	1.098532
H	1.084739	1.452217	1.841756
H	-1.694001	1.669289	2.579408
H	1.331703	2.033925	0.407656
O	1.454067	0.197659	-2.435902
H	1.112638	1.089189	-2.245041
O	-0.292721	0.610925	3.055549
H	0.004654	0.475814	3.957414
O	-1.943385	1.902246	-0.493333
H	-2.148392	2.114248	0.443184
H	-1.887185	0.941904	-0.515043
O	0.493626	2.543942	-1.133024
H	0.559303	3.445705	-1.452398
H	-0.469308	2.375631	-0.924071
O	-0.521442	-1.522092	-3.284424
H	-0.094181	-2.366975	-3.120437
H	-1.128412	-1.426929	-2.544867

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.401425
B1	O5	1.505488
B1	F2	1.367303
B1	F3	1.410566
O5	H6	1.025653
O5	H7	1.043721
H8	O16	0.979183
H9	O18	0.973009
O10	H14	0.972824
O10	H11	0.958419
O12	H15	0.978287
O12	H13	0.968032
O16	H17	0.973564
O18	H19	0.959191
O20	H22	0.962230
O20	H21	0.981854
O23	H24	0.958900
O23	H25	0.999616
O26	H27	0.960870
O26	H28	0.961464

Total SCF energy

	Value	Units
Total Energy	-934.26715643	Eh
Nuclear Repulsion	948.95889415	Eh
Electronic Energy	-1883.22605058	Eh
One Electron Energy	-3185.67404465	Eh
Two Electron Energy	1302.44799407	Eh
Potential Energy	-1862.89161362	Eh
Kinetic Energy	928.62445719	Eh
Virial Ratio	2.00607641

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.95982	1.08799	-0.87183
y	18.21534	-17.17161	1.04373
z	-1.38035	2.47469	1.09435
μ [Debye]			4.43691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26715643	Eh
Dispersion correction	-0.01174336	Eh
Final Single Point Energy	-934.17905208	Eh
Nuclear Repulsion	948.95889415	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF41_orca
B	0.219996	-1.567705	0.221054
F	0.324572	-2.786534	-0.389878
F	-0.952153	-0.913869	-0.213003
F	0.184132	-1.665817	1.618737
O	1.435260	-0.750751	-0.127237
H	1.599672	0.083107	0.447172
H	1.500967	-0.432895	-1.119390
H	0.758784	-0.292947	-2.919296
H	-0.234557	-0.255131	2.614221
O	-2.376988	2.225391	2.165153
H	-3.219540	1.870948	2.453003
O	1.704734	1.450751	1.098218
H	1.084301	1.451703	1.841410
H	-1.694441	1.669406	2.579402
H	1.330540	2.033862	0.407573
O	1.454346	0.197678	-2.435440
H	1.111833	1.088996	-2.245475
O	-0.293351	0.610581	3.054650
H	0.005253	0.475568	3.956328
O	-1.942997	1.902003	-0.494033
H	-2.149515	2.114359	0.442139
H	-1.886608	0.941606	-0.515279
O	0.493675	2.543670	-1.134601
H	0.561051	3.445713	-1.452931
H	-0.468480	2.378546	-0.919595
O	-0.523326	-1.519275	-3.281432
H	-0.096250	-2.366651	-3.125641
H	-1.128583	-1.429608	-2.539288

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.401581
B1	O5	1.505187
B1	F2	1.367376
B1	F3	1.410617
O5	H6	1.025815
O5	H7	1.043895
H8	O16	0.979100
H9	O18	0.973084
O10	H14	0.972930
O10	H11	0.958322
O12	H15	0.978279
O12	H13	0.968128
O16	H17	0.973576
O18	H19	0.959383
O20	H22	0.962286
O20	H21	0.981918
O23	H24	0.958934
O23	H25	0.999618
O26	H27	0.961619
O26	H28	0.961849

Total SCF energy

	Value	Units
Total Energy	-934.26719474	Eh
Nuclear Repulsion	949.02527380	Eh
Electronic Energy	-1883.29246855	Eh
One Electron Energy	-3185.81586871	Eh
Two Electron Energy	1302.52340016	Eh
Potential Energy	-1862.88810062	Eh
Kinetic Energy	928.62090588	Eh
Virial Ratio	2.00608029

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.96618	1.09552	-0.87066
y	18.21287	-17.17288	1.03999
z	-1.38572	2.47675	1.09103
μ [Debye]			4.42447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26719474	Eh
Dispersion correction	-0.01174428	Eh
Final Single Point Energy	-934.17905746	Eh
Nuclear Repulsion	949.0252738	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF41_orca
B	0.221361	-1.567884	0.221736
F	0.325700	-2.786839	-0.389102
F	-0.951297	-0.914329	-0.211675
F	0.185807	-1.666077	1.619611
O	1.435908	-0.750684	-0.127029
H	1.600165	0.083405	0.447375
H	1.500988	-0.432791	-1.119453
H	0.757624	-0.292173	-2.918217
H	-0.235414	-0.255786	2.613223
O	-2.377605	2.225598	2.165261
H	-3.220310	1.870074	2.451126
O	1.704379	1.450580	1.098833
H	1.082802	1.451005	1.841166
H	-1.695289	1.669147	2.579431
H	1.330692	2.033857	0.408088
O	1.453994	0.197729	-2.434940
H	1.111989	1.089191	-2.244551
O	-0.294246	0.610044	3.053601
H	0.005811	0.475121	3.954949
O	-1.942459	1.902875	-0.494117
H	-2.148266	2.115442	0.442144
H	-1.886187	0.942426	-0.515311
O	0.494381	2.544647	-1.133384
H	0.562124	3.446171	-1.453130
H	-0.468762	2.377060	-0.924914
O	-0.526256	-1.517175	-3.279578
H	-0.098727	-2.366376	-3.132061
H	-1.126586	-1.431556	-2.532532

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.401770
B1	O5	1.504851
B1	F2	1.367429
B1	F3	1.410711
O5	H6	1.025975
O5	H7	1.044125
H8	O16	0.979026
H9	O18	0.973168
O10	H14	0.973000
O10	H11	0.958263
O12	H15	0.978255
O12	H13	0.968203
O16	H17	0.973612
O18	H19	0.959514
O20	H22	0.962329
O20	H21	0.981899
O23	H24	0.958943
O23	H25	0.999595
O26	H27	0.962125
O26	H28	0.962187

Total SCF energy

	Value	Units
Total Energy	-934.26721703	Eh
Nuclear Repulsion	949.05171920	Eh
Electronic Energy	-1883.31893624	Eh
One Electron Energy	-3185.87046856	Eh
Two Electron Energy	1302.55153233	Eh
Potential Energy	-1862.88677975	Eh
Kinetic Energy	928.61956272	Eh
Virial Ratio	2.00608177

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.97398	1.10665	-0.86733
y	18.20997	-17.17464	1.03533
z	-1.40159	2.48144	1.07985
μ [Debye]			4.39536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26721703	Eh
Dispersion correction	-0.01174547	Eh
Final Single Point Energy	-934.17905875	Eh
Nuclear Repulsion	949.0517192	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF41_orca
B	0.222646	-1.568164	0.222341
F	0.327099	-2.787276	-0.388034
F	-0.950833	-0.915382	-0.210506
F	0.187524	-1.666163	1.620328
O	1.436600	-0.750565	-0.126880
H	1.600658	0.083712	0.447405
H	1.501409	-0.432592	-1.119459
H	0.752808	-0.291061	-2.914926
H	-0.235446	-0.256182	2.612379
O	-2.378308	2.225407	2.164708
H	-3.221034	1.869434	2.450210
O	1.703766	1.450445	1.099104
H	1.081221	1.450787	1.840628
H	-1.695965	1.668986	2.578729
H	1.330971	2.033787	0.407864
O	1.452881	0.196871	-2.434892
H	1.114222	1.089430	-2.243567
O	-0.294957	0.609662	3.052686
H	0.005592	0.474987	3.953764
O	-1.942047	1.903406	-0.494568
H	-2.147545	2.115666	0.441772
H	-1.885472	0.943037	-0.516022
O	0.494799	2.544702	-1.133989
H	0.563338	3.446302	-1.453226
H	-0.468265	2.378080	-0.924452
O	-0.529510	-1.517496	-3.280488
H	-0.100825	-2.365836	-3.136081
H	-1.123018	-1.431278	-2.528273

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.401858
B1	O5	1.504695
B1	F2	1.367371
B1	F3	1.410863
O5	H6	1.026029
O5	H7	1.044280
H8	O16	0.979088
H9	O18	0.973189
O10	H14	0.972939
O10	H11	0.958340
O12	H15	0.978303
O12	H13	0.968205
O16	H17	0.973631
O18	H19	0.959379
O20	H22	0.962273
O20	H21	0.981843
O23	H24	0.958902
O23	H25	0.999580
O26	H27	0.961408
O26	H28	0.962036

Total SCF energy

	Value	Units
Total Energy	-934.26721635	Eh
Nuclear Repulsion	949.03754903	Eh
Electronic Energy	-1883.30476538	Eh
One Electron Energy	-3185.82980175	Eh
Two Electron Energy	1302.52503636	Eh
Potential Energy	-1862.88835696	Eh
Kinetic Energy	928.62114061	Eh
Virial Ratio	2.00608006

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.97856	1.11759	-0.86097
y	18.21715	-17.17653	1.04062
z	-1.40618	2.48918	1.08300
μ [Debye]			4.40036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26721635	Eh
Dispersion correction	-0.01174676	Eh
Final Single Point Energy	-934.17905787	Eh
Nuclear Repulsion	949.03754903	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF41_orca
B	0.224010	-1.568791	0.223041
F	0.329091	-2.787932	-0.386936
F	-0.949885	-0.916698	-0.210248
F	0.188769	-1.666294	1.621094
O	1.437354	-0.750597	-0.126353
H	1.600774	0.083918	0.447850
H	1.501799	-0.432660	-1.119082
H	0.753316	-0.291676	-2.914927
H	-0.235404	-0.256537	2.611706
O	-2.378814	2.225183	2.164008
H	-3.221714	1.869061	2.449029
O	1.703305	1.450460	1.099283
H	1.080543	1.450423	1.840632
H	-1.696734	1.668568	2.578036
H	1.330756	2.034094	0.408149
O	1.452324	0.197114	-2.434006
H	1.112465	1.089354	-2.243221
O	-0.295437	0.609442	3.051711
H	0.005291	0.475224	3.952689
O	-1.941060	1.903827	-0.494928
H	-2.147447	2.115755	0.441273
H	-1.885295	0.943469	-0.516821
O	0.495812	2.545082	-1.134188
H	0.564497	3.446604	-1.453526
H	-0.467283	2.378735	-0.924483
O	-0.532149	-1.514860	-3.278278
H	-0.104038	-2.364379	-3.141553
H	-1.122551	-1.433179	-2.523386

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.401892
B1	O5	1.504567
B1	F2	1.367267
B1	F3	1.411026
O5	H6	1.026075
O5	H7	1.044389
H8	O16	0.979190
H9	O18	0.973205
O10	H14	0.972868
O10	H11	0.958405
O12	H15	0.978309
O12	H13	0.968210
O16	H17	0.973650
O18	H19	0.959277
O20	H22	0.962225
O20	H21	0.981826
O23	H24	0.958872
O23	H25	0.999600
O26	H27	0.961070
O26	H28	0.961825

Total SCF energy

	Value	Units
Total Energy	-934.26723526	Eh
Nuclear Repulsion	949.09258299	Eh
Electronic Energy	-1883.35981825	Eh
One Electron Energy	-3185.94493960	Eh
Two Electron Energy	1302.58512136	Eh
Potential Energy	-1862.88959414	Eh
Kinetic Energy	928.62235889	Eh
Virial Ratio	2.00607876

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.99024	1.12807	-0.86217
y	18.21893	-17.18183	1.03710
z	-1.41651	2.49356	1.07704
μ [Debye]			4.38705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26723526	Eh
Dispersion correction	-0.01174746	Eh
Final Single Point Energy	-934.17906028	Eh
Nuclear Repulsion	949.09258299	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF41_orca
B	0.224010	-1.568791	0.223041
F	0.329091	-2.787932	-0.386936
F	-0.949885	-0.916698	-0.210248
F	0.188769	-1.666294	1.621094
O	1.437354	-0.750597	-0.126353
H	1.600774	0.083918	0.447850
H	1.501799	-0.432660	-1.119082
H	0.753316	-0.291676	-2.914927
H	-0.235404	-0.256537	2.611706
O	-2.378814	2.225183	2.164008
H	-3.221714	1.869061	2.449029
O	1.703305	1.450460	1.099283
H	1.080543	1.450423	1.840632
H	-1.696734	1.668568	2.578036
H	1.330756	2.034094	0.408149
O	1.452324	0.197114	-2.434006
H	1.112465	1.089354	-2.243221
O	-0.295437	0.609442	3.051711
H	0.005291	0.475224	3.952689
O	-1.941060	1.903827	-0.494928
H	-2.147447	2.115755	0.441273
H	-1.885295	0.943469	-0.516821
O	0.495812	2.545082	-1.134188
H	0.564497	3.446604	-1.453526
H	-0.467283	2.378735	-0.924483
O	-0.532149	-1.514860	-3.278278
H	-0.104038	-2.364379	-3.141553
H	-1.122551	-1.433179	-2.523386

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.401892
B1	O5	1.504567
B1	F2	1.367267
B1	F3	1.411026
O5	H6	1.026075
O5	H7	1.044389
H8	O16	0.979190
H9	O18	0.973205
O10	H14	0.972868
O10	H11	0.958405
O12	H15	0.978309
O12	H13	0.968210
O16	H17	0.973650
O18	H19	0.959277
O20	H22	0.962225
O20	H21	0.981826
O23	H24	0.958872
O23	H25	0.999600
O26	H27	0.961070
O26	H28	0.961825

Total SCF energy

	Value	Units
Total Energy	-934.26724174	Eh
Nuclear Repulsion	949.09258299	Eh
Electronic Energy	-1883.35982473	Eh
One Electron Energy	-3185.94520781	Eh
Two Electron Energy	1302.58538308	Eh
Potential Energy	-1862.88999734	Eh
Kinetic Energy	928.62275560	Eh
Virial Ratio	2.00607834

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.99024	1.12805	-0.86219
y	18.21893	-17.18180	1.03713
z	-1.41651	2.49362	1.07710
μ [Debye]			4.38721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26724174	Eh
Dispersion correction	-0.01174746	Eh
Final Single Point Energy	-934.17906676	Eh
Nuclear Repulsion	949.09258299	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