/9H2O/7H2O-OH-H3O-BF3/gas CONF13

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF13_orca
B	-0.431479	-1.574319	0.386851
F	-0.194357	-0.198629	0.308307
F	-0.321599	-1.963878	1.749523
F	-1.745671	-1.847857	-0.036793
O	0.567534	-2.216372	-0.440333
H	0.442881	-3.166349	-0.494182
H	-2.564090	1.148942	0.276886
H	2.662869	0.472256	-0.425866
O	-2.906471	0.705617	-0.509502
H	-1.866064	1.072540	-1.631850
O	0.671086	0.262203	3.021774
H	0.255305	-0.546658	2.679609
H	-2.744514	-0.234588	-0.338357
H	0.734255	0.145759	3.971332
O	2.506322	1.118485	-1.163819
H	3.369072	1.418626	-1.455166
O	0.325402	2.782496	-0.763846
H	1.180307	2.309265	-0.801587
H	-0.029384	2.649640	0.140216
O	-0.862880	2.255685	1.680289
H	-0.347859	1.578051	2.156556
H	-0.986646	2.980557	2.295503
O	0.635035	-0.407788	-2.679474
H	0.542604	-1.164522	-2.073508
H	1.409870	0.071409	-2.334607
O	-1.110439	1.380436	-2.237966
H	-0.528133	2.038029	-1.655242
H	-0.485645	0.587668	-2.457408
O	2.830262	-0.702920	0.728994
H	2.367058	-0.381617	1.511358
H	2.254626	-1.401120	0.379589

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	1.407621
B1	F3	1.421515
B1	F2	1.398184
B1	O5	1.447236
O5	H6	0.959632
H7	O9	0.965488
H8	O15	0.993324
O9	H13	0.969281
H10	O26	1.016438
O11	H12	0.971703
O11	H14	0.958754
O15	H16	0.958804
O17	H18	0.977872
O17	H19	0.980231
O20	H21	0.975328
O20	H22	0.958773
O23	H25	0.974132
O23	H24	0.973850
O26	H27	1.054076
O26	H28	1.032959
O29	H30	0.964306
O29	H31	0.970012

Total SCF energy

	Value	Units
Total Energy	-1010.56450593	Eh
Nuclear Repulsion	1132.35569270	Eh
Electronic Energy	-2142.92019863	Eh
One Electron Energy	-3658.01435751	Eh
Two Electron Energy	1515.09415887	Eh
Potential Energy	-2014.93276519	Eh
Kinetic Energy	1004.36825926	Eh
Virial Ratio	2.00616930

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.74358	-6.67927	1.06431
y	14.01001	-13.40114	0.60887
z	-2.70467	4.27544	1.57077
μ [Debye]			5.06500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56450593	Eh
Dispersion correction	-0.01412252	Eh
Final Single Point Energy	-1010.46174933	Eh
Nuclear Repulsion	1132.3556927	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF13_orca
B	-0.431414	-1.573721	0.387306
F	-0.194143	-0.198485	0.308480
F	-0.322574	-1.963457	1.750056
F	-1.744877	-1.847344	-0.038011
O	0.568596	-2.215949	-0.438863
H	0.445212	-3.166026	-0.493166
H	-2.564152	1.148220	0.277160
H	2.665540	0.469255	-0.427584
O	-2.906384	0.705649	-0.509740
H	-1.867466	1.075198	-1.633248
O	0.670803	0.262385	3.021216
H	0.256571	-0.547720	2.679015
H	-2.744538	-0.234656	-0.339090
H	0.735172	0.146386	3.970744
O	2.505909	1.118676	-1.162704
H	3.367999	1.418735	-1.456681
O	0.325530	2.782612	-0.764147
H	1.179922	2.308112	-0.801258
H	-0.029801	2.649453	0.139631
O	-0.862201	2.256205	1.679823
H	-0.350497	1.575218	2.155223
H	-0.984701	2.979919	2.296010
O	0.634644	-0.407547	-2.679235
H	0.542240	-1.164837	-2.074125
H	1.409779	0.070643	-2.333554
O	-1.110335	1.381421	-2.238241
H	-0.528482	2.039142	-1.654972
H	-0.486152	0.587695	-2.454932
O	2.829017	-0.701432	0.729738
H	2.365445	-0.382371	1.512959
H	2.254569	-1.400306	0.379481

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	1.407462
B1	F3	1.421558
B1	F2	1.397779
B1	O5	1.447423
O5	H6	0.959593
H7	O9	0.965507
H8	O15	0.993796
O9	H13	0.969272
H10	O26	1.016384
O11	H12	0.972090
O11	H14	0.958751
O15	H16	0.958988
O17	H18	0.978015
O17	H19	0.980207
O20	H21	0.975494
O20	H22	0.958360
O23	H25	0.974164
O23	H24	0.973748
O26	H27	1.054207
O26	H28	1.032744
O29	H30	0.964435
O29	H31	0.970101

Total SCF energy

	Value	Units
Total Energy	-1010.56453898	Eh
Nuclear Repulsion	1132.46099642	Eh
Electronic Energy	-2143.02553540	Eh
One Electron Energy	-3658.22547200	Eh
Two Electron Energy	1515.19993660	Eh
Potential Energy	-2014.93280553	Eh
Kinetic Energy	1004.36826655	Eh
Virial Ratio	2.00616932

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.74380	-6.67938	1.06442
y	13.99800	-13.39810	0.59990
z	-2.70732	4.27653	1.56921
μ [Debye]			5.05512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56453898	Eh
Dispersion correction	-0.01412518	Eh
Final Single Point Energy	-1010.46174417	Eh
Nuclear Repulsion	1132.46099642	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF13_orca
B	-0.431407	-1.573395	0.387545
F	-0.194257	-0.198460	0.308567
F	-0.323610	-1.963035	1.750466
F	-1.744312	-1.847175	-0.039042
O	0.569670	-2.215805	-0.437479
H	0.447470	-3.165995	-0.491866
H	-2.564410	1.148236	0.277186
H	2.663578	0.470692	-0.424933
O	-2.906793	0.706011	-0.509840
H	-1.866660	1.074493	-1.632976
O	0.671267	0.261330	3.020499
H	0.256069	-0.548678	2.678810
H	-2.744788	-0.234324	-0.339497
H	0.735511	0.146422	3.970159
O	2.505360	1.117444	-1.163178
H	3.368001	1.417589	-1.455666
O	0.325566	2.782135	-0.764039
H	1.179853	2.307166	-0.801238
H	-0.029627	2.648553	0.139779
O	-0.862406	2.254942	1.679715
H	-0.348446	1.575079	2.154331
H	-0.983789	2.979357	2.295077
O	0.633749	-0.407615	-2.679110
H	0.540988	-1.164390	-2.073544
H	1.408836	0.070464	-2.333140
O	-1.110767	1.382436	-2.238448
H	-0.528197	2.039718	-1.655010
H	-0.486473	0.589577	-2.457375
O	2.829104	-0.700834	0.729160
H	2.366240	-0.381322	1.512724
H	2.253926	-1.399558	0.379650

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	1.407356
B1	F3	1.421616
B1	F2	1.397471
B1	O5	1.447588
O5	H6	0.959558
H7	O9	0.965505
H8	O15	0.994146
O9	H13	0.969274
H10	O26	1.016267
O11	H12	0.972242
O11	H14	0.958741
O15	H16	0.959055
O17	H18	0.978154
O17	H19	0.980252
O20	H21	0.975515
O20	H22	0.958218
O23	H25	0.974174
O23	H24	0.973665
O26	H27	1.054423
O26	H28	1.032617
O29	H30	0.964522
O29	H31	0.970156

Total SCF energy

	Value	Units
Total Energy	-1010.56457511	Eh
Nuclear Repulsion	1132.55147497	Eh
Electronic Energy	-2143.11605009	Eh
One Electron Energy	-3658.40382545	Eh
Two Electron Energy	1515.28777536	Eh
Potential Energy	-2014.93276449	Eh
Kinetic Energy	1004.36818938	Eh
Virial Ratio	2.00616944

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.74700	-6.68060	1.06640
y	13.99900	-13.39566	0.60335
z	-2.70528	4.27730	1.57202
μ [Debye]			5.06609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56457511	Eh
Dispersion correction	-0.01412818	Eh
Final Single Point Energy	-1010.46174569	Eh
Nuclear Repulsion	1132.55147497	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF13_orca
B	-0.431407	-1.573395	0.387545
F	-0.194257	-0.198460	0.308567
F	-0.323610	-1.963035	1.750466
F	-1.744312	-1.847175	-0.039042
O	0.569670	-2.215805	-0.437479
H	0.447470	-3.165995	-0.491866
H	-2.564410	1.148236	0.277186
H	2.663578	0.470692	-0.424933
O	-2.906793	0.706011	-0.509840
H	-1.866660	1.074493	-1.632976
O	0.671267	0.261330	3.020499
H	0.256069	-0.548678	2.678810
H	-2.744788	-0.234324	-0.339497
H	0.735511	0.146422	3.970159
O	2.505360	1.117444	-1.163178
H	3.368001	1.417589	-1.455666
O	0.325566	2.782135	-0.764039
H	1.179853	2.307166	-0.801238
H	-0.029627	2.648553	0.139779
O	-0.862406	2.254942	1.679715
H	-0.348446	1.575079	2.154331
H	-0.983789	2.979357	2.295077
O	0.633749	-0.407615	-2.679110
H	0.540988	-1.164390	-2.073544
H	1.408836	0.070464	-2.333140
O	-1.110767	1.382436	-2.238448
H	-0.528197	2.039718	-1.655010
H	-0.486473	0.589577	-2.457375
O	2.829104	-0.700834	0.729160
H	2.366240	-0.381322	1.512724
H	2.253926	-1.399558	0.379650

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	1.407356
B1	F3	1.421616
B1	F2	1.397471
B1	O5	1.447588
O5	H6	0.959558
H7	O9	0.965505
H8	O15	0.994146
O9	H13	0.969274
H10	O26	1.016267
O11	H12	0.972242
O11	H14	0.958741
O15	H16	0.959055
O17	H18	0.978154
O17	H19	0.980252
O20	H21	0.975515
O20	H22	0.958218
O23	H25	0.974174
O23	H24	0.973665
O26	H27	1.054423
O26	H28	1.032617
O29	H30	0.964522
O29	H31	0.970156

Total SCF energy

	Value	Units
Total Energy	-1010.56457346	Eh
Nuclear Repulsion	1132.55147497	Eh
Electronic Energy	-2143.11604843	Eh
One Electron Energy	-3658.40374798	Eh
Two Electron Energy	1515.28769954	Eh
Potential Energy	-2014.93267318	Eh
Kinetic Energy	1004.36809972	Eh
Virial Ratio	2.00616952

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.74700	-6.68064	1.06637
y	13.99900	-13.39570	0.60330
z	-2.70528	4.27728	1.57200
μ [Debye]			5.06597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56457346	Eh
Dispersion correction	-0.01412818	Eh
Final Single Point Energy	-1010.46174403	Eh
Nuclear Repulsion	1132.55147497	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF13_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497668
Program:	Orca 5.0.4 - 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 )

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