/9H2O/9Agua-BF3/gas CONF25

Title:	/9H2O/9Agua-BF3/gas CONF25_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498066
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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]

31
/9H2O/9Agua-BF3/gas CONF25_orca
B	0.850632	-1.673123	-0.699738
F	2.052815	-2.129453	-1.155404
F	-0.130829	-2.657736	-0.676988
F	0.991489	-1.126512	0.599413
O	0.370655	-0.596102	-1.645695
H	-0.561681	-0.128113	-1.482233
H	1.043590	0.129376	-1.819401
H	-2.930993	1.258278	1.784956
H	2.212503	0.675397	0.981943
H	-2.337565	-3.993012	1.234219
O	1.968537	1.436950	-1.859550
H	2.221558	1.548707	-0.900538
O	-1.715802	0.685806	-1.301687
H	-1.428037	1.606441	-1.507494
H	2.781005	1.334367	-2.359769
H	-1.974538	0.712292	-0.361996
O	2.339407	1.594237	0.723625
H	1.537998	2.059300	1.028592
O	-2.054096	1.035969	1.465397
H	-1.788982	0.170388	1.911908
O	-2.422977	-3.085710	0.935205
H	-1.784354	-2.996151	0.215100
O	-0.544896	3.125554	-1.561559
H	-0.371592	3.282886	-0.621746
H	0.310563	2.876732	-1.930302
O	-1.312804	-1.188849	2.509332
H	-1.794380	-1.908379	2.043216
H	-0.402113	-1.287918	2.211339
O	-0.090858	2.852842	1.286704
H	-0.824483	2.212572	1.439158
H	-0.152089	3.518370	1.973936

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	1.416481
B1	F3	1.390412
B1	O5	1.511683
B1	F2	1.364226
O5	H7	1.004656
O5	H6	1.055928
H8	O19	0.959420
H9	O17	0.962860
H10	O21	0.959115
O11	H15	0.959608
O11	H12	0.998105
O13	H16	0.975021
O13	H14	0.986273
O17	H18	0.975472
O19	H20	1.009400
O21	H22	0.966650
O23	H24	0.968523
O23	H25	0.964206
O26	H28	0.963313
O26	H27	0.983312
O29	H31	0.958626
O29	H30	0.985593

Total SCF energy

	Value	Units
Total Energy	-1010.55739739	Eh
Nuclear Repulsion	1089.01112508	Eh
Electronic Energy	-2099.56852247	Eh
One Electron Energy	-3570.62014876	Eh
Two Electron Energy	1471.05162629	Eh
Potential Energy	-2014.99334909	Eh
Kinetic Energy	1004.43595170	Eh
Virial Ratio	2.00609441

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.41844	8.98413	-0.43431
y	18.71383	-17.48770	1.22612
z	6.35552	-5.01178	1.34374
μ [Debye]			4.75366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55739739	Eh
Dispersion correction	-0.01328544	Eh
Final Single Point Energy	-1010.46045428	Eh
Nuclear Repulsion	1089.01112508	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF25_orca
B	0.851410	-1.672426	-0.700202
F	2.054112	-2.128836	-1.154864
F	-0.129313	-2.657639	-0.674978
F	0.993145	-1.124228	0.597936
O	0.371086	-0.597188	-1.647835
H	-0.561885	-0.129674	-1.484508
H	1.043398	0.129027	-1.821265
H	-2.932482	1.258159	1.787510
H	2.205759	0.672156	0.978385
H	-2.337421	-3.991569	1.231496
O	1.968516	1.435260	-1.859401
H	2.217572	1.554030	-0.899767
O	-1.714518	0.684169	-1.298436
H	-1.427290	1.604875	-1.505971
H	2.783567	1.335171	-2.356747
H	-1.972578	0.711730	-0.358701
O	2.336151	1.591485	0.723571
H	1.535932	2.057915	1.029705
O	-2.055176	1.037548	1.467497
H	-1.787970	0.172686	1.914648
O	-2.422716	-3.083533	0.934679
H	-1.786397	-2.991644	0.212619
O	-0.543839	3.121743	-1.562795
H	-0.370888	3.281655	-0.623241
H	0.312140	2.872646	-1.930669
O	-1.310390	-1.188259	2.508762
H	-1.793688	-1.907884	2.043883
H	-0.400331	-1.286878	2.207663
O	-0.091367	2.852852	1.286796
H	-0.825103	2.212998	1.440425
H	-0.151761	3.519066	1.973737

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	1.416253
B1	F3	1.390359
B1	O5	1.511574
B1	F2	1.364375
O5	H7	1.004724
O5	H6	1.056258
H8	O19	0.959554
H9	O17	0.962859
H10	O21	0.959117
O11	H15	0.960041
O11	H12	0.998515
O13	H16	0.974914
O13	H14	0.986545
O17	H18	0.975513
O19	H20	1.009618
O21	H22	0.966807
O23	H24	0.968631
O23	H25	0.964407
O26	H28	0.963636
O26	H27	0.983641
O29	H31	0.958841
O29	H30	0.985588

Total SCF energy

	Value	Units
Total Energy	-1010.55752216	Eh
Nuclear Repulsion	1089.29680588	Eh
Electronic Energy	-2099.85432804	Eh
One Electron Energy	-3571.19427240	Eh
Two Electron Energy	1471.33994436	Eh
Potential Energy	-2014.98930934	Eh
Kinetic Energy	1004.43178718	Eh
Virial Ratio	2.00609871

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.43431	8.99198	-0.44233
y	18.71543	-17.47979	1.23564
z	6.35151	-5.01256	1.33896
μ [Debye]			4.76563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55752216	Eh
Dispersion correction	-0.01329435	Eh
Final Single Point Energy	-1010.46046246	Eh
Nuclear Repulsion	1089.29680588	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF25_orca
B	0.853295	-1.671239	-0.701766
F	2.056239	-2.128262	-1.155725
F	-0.127126	-2.656525	-0.672883
F	0.996405	-1.121251	0.595311
O	0.372178	-0.597925	-1.650824
H	-0.560925	-0.130915	-1.483816
H	1.044003	0.129490	-1.822951
H	-2.934511	1.258105	1.791558
H	2.196024	0.668961	0.973108
H	-2.337858	-3.987876	1.226835
O	1.967250	1.436447	-1.857626
H	2.216343	1.547679	-0.896726
O	-1.712470	0.681399	-1.293534
H	-1.425388	1.602061	-1.502926
H	2.782957	1.338294	-2.354983
H	-1.970182	0.710287	-0.353760
O	2.329665	1.589576	0.724172
H	1.529844	2.055906	1.031397
O	-2.056312	1.039914	1.471926
H	-1.788308	0.174312	1.917432
O	-2.423121	-3.078901	0.932943
H	-1.789053	-2.983856	0.209218
O	-0.541580	3.115480	-1.565462
H	-0.369456	3.278445	-0.626203
H	0.314701	2.864125	-1.931707
O	-1.305442	-1.187202	2.507558
H	-1.790641	-1.906908	2.044137
H	-0.396502	-1.284547	2.201783
O	-0.093062	2.853999	1.287236
H	-0.827635	2.215432	1.442318
H	-0.151653	3.520932	1.973838

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	1.416113
B1	F3	1.390269
B1	O5	1.511353
B1	F2	1.364560
O5	H7	1.005042
O5	H6	1.056727
H8	O19	0.959690
H9	O17	0.962996
H10	O21	0.959103
O11	H15	0.960404
O11	H12	0.998874
O13	H16	0.974898
O13	H14	0.986853
O17	H18	0.975482
O19	H20	1.009737
O21	H22	0.966878
O23	H24	0.968706
O23	H25	0.964641
O26	H28	0.963922
O26	H27	0.983948
O29	H31	0.958986
O29	H30	0.985604

Total SCF energy

	Value	Units
Total Energy	-1010.55773457	Eh
Nuclear Repulsion	1089.77296025	Eh
Electronic Energy	-2100.33069482	Eh
One Electron Energy	-3572.13453979	Eh
Two Electron Energy	1471.80384497	Eh
Potential Energy	-2014.98787549	Eh
Kinetic Energy	1004.43014092	Eh
Virial Ratio	2.00610057

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.45954	9.00792	-0.45163
y	18.70146	-17.46791	1.23356
z	6.35268	-5.02124	1.33144
μ [Debye]			4.75415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55773457	Eh
Dispersion correction	-0.01331127	Eh
Final Single Point Energy	-1010.46046763	Eh
Nuclear Repulsion	1089.77296025	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF25_orca
B	0.855160	-1.671449	-0.703086
F	2.057373	-2.128884	-1.158409
F	-0.125821	-2.655992	-0.672310
F	0.999096	-1.120191	0.593774
O	0.372547	-0.598758	-1.651674
H	-0.559765	-0.131348	-1.479580
H	1.044482	0.128730	-1.823897
H	-2.934659	1.257264	1.794107
H	2.189576	0.666450	0.973238
H	-2.339820	-3.983767	1.224089
O	1.966728	1.436189	-1.857359
H	2.213617	1.548945	-0.895782
O	-1.711390	0.679521	-1.291497
H	-1.423346	1.599893	-1.500967
H	2.783267	1.339032	-2.352734
H	-1.969871	0.708838	-0.351831
O	2.325248	1.586643	0.723580
H	1.526444	2.055394	1.030429
O	-2.056266	1.040171	1.474546
H	-1.787207	0.174923	1.919493
O	-2.424757	-3.074783	0.930321
H	-1.789405	-2.980312	0.208060
O	-0.540523	3.112013	-1.566813
H	-0.368659	3.276746	-0.627983
H	0.315705	2.859382	-1.932197
O	-1.302431	-1.186650	2.506651
H	-1.787257	-1.905433	2.042083
H	-0.393919	-1.283098	2.200261
O	-0.094434	2.855131	1.287950
H	-0.830380	2.218218	1.443566
H	-0.151660	3.522642	1.973817

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	1.416492
B1	F3	1.390178
B1	O5	1.511092
B1	F2	1.364508
O5	H7	1.005185
O5	H6	1.057021
H8	O19	0.959595
H9	O17	0.963063
H10	O21	0.959044
O11	H15	0.959985
O11	H12	0.999149
O13	H16	0.975010
O13	H14	0.986880
O17	H18	0.975690
O19	H20	1.009468
O21	H22	0.966570
O23	H24	0.968543
O23	H25	0.964601
O26	H28	0.963624
O26	H27	0.983630
O29	H31	0.958780
O29	H30	0.985642

Total SCF energy

	Value	Units
Total Energy	-1010.55782480	Eh
Nuclear Repulsion	1090.05333063	Eh
Electronic Energy	-2100.61115543	Eh
One Electron Energy	-3572.68624212	Eh
Two Electron Energy	1472.07508669	Eh
Potential Energy	-2014.99161403	Eh
Kinetic Energy	1004.43378923	Eh
Virial Ratio	2.00609700

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.47447	9.02153	-0.45293
y	18.70509	-17.46609	1.23900
z	6.36753	-5.03114	1.33639
μ [Debye]			4.77304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5578248	Eh
Dispersion correction	-0.01332105	Eh
Final Single Point Energy	-1010.46046899	Eh
Nuclear Repulsion	1090.05333063	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF25_orca
B	0.855160	-1.671449	-0.703086
F	2.057373	-2.128884	-1.158409
F	-0.125821	-2.655992	-0.672310
F	0.999096	-1.120191	0.593774
O	0.372547	-0.598758	-1.651674
H	-0.559765	-0.131348	-1.479580
H	1.044482	0.128730	-1.823897
H	-2.934659	1.257264	1.794107
H	2.189576	0.666450	0.973238
H	-2.339820	-3.983767	1.224089
O	1.966728	1.436189	-1.857359
H	2.213617	1.548945	-0.895782
O	-1.711390	0.679521	-1.291497
H	-1.423346	1.599893	-1.500967
H	2.783267	1.339032	-2.352734
H	-1.969871	0.708838	-0.351831
O	2.325248	1.586643	0.723580
H	1.526444	2.055394	1.030429
O	-2.056266	1.040171	1.474546
H	-1.787207	0.174923	1.919493
O	-2.424757	-3.074783	0.930321
H	-1.789405	-2.980312	0.208060
O	-0.540523	3.112013	-1.566813
H	-0.368659	3.276746	-0.627983
H	0.315705	2.859382	-1.932197
O	-1.302431	-1.186650	2.506651
H	-1.787257	-1.905433	2.042083
H	-0.393919	-1.283098	2.200261
O	-0.094434	2.855131	1.287950
H	-0.830380	2.218218	1.443566
H	-0.151660	3.522642	1.973817

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	1.416492
B1	F3	1.390178
B1	O5	1.511092
B1	F2	1.364508
O5	H7	1.005185
O5	H6	1.057021
H8	O19	0.959595
H9	O17	0.963063
H10	O21	0.959044
O11	H15	0.959985
O11	H12	0.999149
O13	H16	0.975010
O13	H14	0.986880
O17	H18	0.975690
O19	H20	1.009468
O21	H22	0.966570
O23	H24	0.968543
O23	H25	0.964601
O26	H28	0.963624
O26	H27	0.983630
O29	H31	0.958780
O29	H30	0.985642

Total SCF energy

	Value	Units
Total Energy	-1010.55783212	Eh
Nuclear Repulsion	1090.05333063	Eh
Electronic Energy	-2100.61116276	Eh
One Electron Energy	-3572.68686822	Eh
Two Electron Energy	1472.07570546	Eh
Potential Energy	-2014.99211878	Eh
Kinetic Energy	1004.43428665	Eh
Virial Ratio	2.00609651

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.47447	9.02151	-0.45296
y	18.70509	-17.46617	1.23891
z	6.36753	-5.03125	1.33628
μ [Debye]			4.77270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55783212	Eh
Dispersion correction	-0.01332105	Eh
Final Single Point Energy	-1010.46047632	Eh
Nuclear Repulsion	1090.05333063	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