/8H2O/8h2O-BF3/gas CONF39

Title:	/8H2O/8h2O-BF3/gas CONF39_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495783
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF39_orca
B	-0.512214	-1.663252	-0.309739
F	-1.578779	-2.444411	0.048457
F	0.628512	-2.406133	-0.575744
F	-0.839185	-0.880073	-1.437750
O	-0.201237	-0.740810	0.859017
H	0.687108	-0.265047	0.796809
H	-0.937211	-0.017413	1.060764
H	2.517123	3.593824	1.306442
H	-3.830647	-0.934157	-0.206954
O	-1.906211	1.039814	1.191722
H	-1.514361	1.853691	0.822454
O	2.029006	0.539206	0.521963
H	1.826085	0.871512	-0.389282
H	-2.641847	0.775923	0.598487
H	2.699308	-0.175047	0.425802
O	1.771588	3.066679	1.599865
H	2.016375	2.139932	1.414121
O	-3.624833	-0.091433	-0.621061
H	-2.938890	-0.315881	-1.258993
O	3.426122	-1.733238	0.119659
H	3.681585	-2.233131	0.898123
H	2.653806	-2.186780	-0.238208
O	1.035509	1.479027	-1.767913
H	0.439541	2.131043	-1.366244
H	0.468541	0.751888	-2.046409
O	-0.425044	3.138089	0.080084
H	-0.796050	4.016713	-0.019557
H	0.352570	3.223533	0.684922

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	F2	1.369699
B1	O5	1.521051
B1	F4	1.411626
B1	F3	1.387042
O5	H7	1.051505
O5	H6	1.009642
H8	O16	0.959063
H9	O18	0.961264
O10	H11	0.975859
O10	H14	0.981186
O12	H13	0.990945
O12	H15	0.984230
O16	H17	0.976361
O18	H19	0.963251
O20	H22	0.964490
O20	H21	0.959771
O23	H24	0.970382
O23	H25	0.963195
O26	H28	0.988844
O26	H27	0.958934

Total SCF energy

	Value	Units
Total Energy	-934.26806937	Eh
Nuclear Repulsion	941.09900184	Eh
Electronic Energy	-1875.36707120	Eh
One Electron Energy	-3170.08557917	Eh
Two Electron Energy	1294.71850797	Eh
Potential Energy	-1862.86737506	Eh
Kinetic Energy	928.59930569	Eh
Virial Ratio	2.00610464

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.53202	-5.65513	0.87688
y	19.42678	-17.86657	1.56021
z	4.76564	-4.49851	0.26713
μ [Debye]			4.59956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26806937	Eh
Dispersion correction	-0.01178824	Eh
Final Single Point Energy	-934.17934471	Eh
Nuclear Repulsion	941.09900184	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF39_orca
B	-0.508701	-1.664038	-0.309659
F	-1.576259	-2.445656	0.044976
F	0.633636	-2.404861	-0.575113
F	-0.834687	-0.877430	-1.436344
O	-0.198692	-0.741412	0.858640
H	0.690831	-0.266832	0.795480
H	-0.934409	-0.017183	1.060534
H	2.514715	3.590961	1.303568
H	-3.832003	-0.934367	-0.205220
O	-1.905183	1.039294	1.192001
H	-1.513634	1.853601	0.822591
O	2.030315	0.539378	0.518819
H	1.826571	0.867787	-0.393833
H	-2.640664	0.775576	0.598506
H	2.701052	-0.174857	0.426002
O	1.769444	3.064183	1.598255
H	2.014643	2.137421	1.413920
O	-3.627196	-0.089956	-0.616603
H	-2.946308	-0.313073	-1.260350
O	3.425472	-1.734628	0.122394
H	3.671869	-2.232625	0.904291
H	2.653620	-2.187108	-0.239021
O	1.036421	1.481446	-1.766849
H	0.441549	2.134781	-1.365995
H	0.467512	0.755072	-2.042853
O	-0.427023	3.138434	0.079277
H	-0.798611	4.017002	-0.019397
H	0.351991	3.223167	0.682818

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	F2	1.369808
B1	O5	1.520614
B1	F4	1.412246
B1	F3	1.387162
O5	H7	1.051926
O5	H6	1.010181
H8	O16	0.959043
H9	O18	0.961359
O10	H11	0.976151
O10	H14	0.981181
O12	H13	0.991109
O12	H15	0.984192
O16	H17	0.976212
O18	H19	0.963224
O20	H22	0.964943
O20	H21	0.959206
O23	H24	0.970259
O23	H25	0.963045
O26	H28	0.989093
O26	H27	0.959008

Total SCF energy

	Value	Units
Total Energy	-934.26813132	Eh
Nuclear Repulsion	941.19981262	Eh
Electronic Energy	-1875.46794394	Eh
One Electron Energy	-3170.29242783	Eh
Two Electron Energy	1294.82448389	Eh
Potential Energy	-1862.86640801	Eh
Kinetic Energy	928.59827669	Eh
Virial Ratio	2.00610582

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.49193	-5.63079	0.86114
y	19.42197	-17.86454	1.55743
z	4.76504	-4.50131	0.26374
μ [Debye]			4.57291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26813132	Eh
Dispersion correction	-0.0117912	Eh
Final Single Point Energy	-934.1793781	Eh
Nuclear Repulsion	941.19981262	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF39_orca
B	-0.500247	-1.664521	-0.310664
F	-1.568190	-2.448698	0.037326
F	0.644732	-2.401840	-0.576235
F	-0.826923	-0.873228	-1.435801
O	-0.192117	-0.743073	0.857706
H	0.699134	-0.269733	0.791378
H	-0.927982	-0.018116	1.059555
H	2.506727	3.583172	1.294625
H	-3.833861	-0.932157	-0.197512
O	-1.900033	1.037905	1.192522
H	-1.510567	1.852002	0.819064
O	2.034180	0.536141	0.511419
H	1.830593	0.873266	-0.399040
H	-2.636772	0.771848	0.601274
H	2.706910	-0.175535	0.415530
O	1.763006	3.056839	1.593921
H	2.007907	2.130424	1.407895
O	-3.634447	-0.085323	-0.607111
H	-2.962519	-0.305450	-1.261159
O	3.425910	-1.740729	0.132126
H	3.643161	-2.233393	0.926010
H	2.654205	-2.186540	-0.239876
O	1.039852	1.486303	-1.764586
H	0.449229	2.143772	-1.364225
H	0.464382	0.762676	-2.033893
O	-0.431015	3.139970	0.075312
H	-0.805372	4.018155	-0.017240
H	0.346402	3.219967	0.682495

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	F2	1.369866
B1	O5	1.519572
B1	F4	1.413787
B1	F3	1.387496
O5	H7	1.052522
O5	H6	1.011325
H8	O16	0.959023
H9	O18	0.961595
O10	H11	0.976682
O10	H14	0.981399
O12	H13	0.991986
O12	H15	0.983993
O16	H17	0.976129
O18	H19	0.963183
O20	H22	0.965744
O20	H21	0.959254
O23	H24	0.970253
O23	H25	0.962979
O26	H28	0.989671
O26	H27	0.959124

Total SCF energy

	Value	Units
Total Energy	-934.26820885	Eh
Nuclear Repulsion	941.37620970	Eh
Electronic Energy	-1875.64441855	Eh
One Electron Energy	-3170.63512065	Eh
Two Electron Energy	1294.99070210	Eh
Potential Energy	-1862.86078890	Eh
Kinetic Energy	928.59258005	Eh
Virial Ratio	2.00611208

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.39327	-5.57399	0.81929
y	19.42634	-17.85415	1.57220
z	4.78134	-4.51856	0.26279
μ [Debye]			4.55549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26820885	Eh
Dispersion correction	-0.01180101	Eh
Final Single Point Energy	-934.1794134	Eh
Nuclear Repulsion	941.3762097	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF39_orca
B	-0.497837	-1.662137	-0.312787
F	-1.564160	-2.447153	0.037341
F	0.645504	-2.400998	-0.581812
F	-0.828042	-0.871760	-1.437705
O	-0.187127	-0.743192	0.856488
H	0.703815	-0.269028	0.787632
H	-0.922784	-0.018830	1.059341
H	2.501902	3.579379	1.290753
H	-3.833058	-0.931425	-0.192532
O	-1.895269	1.035906	1.192173
H	-1.508430	1.850266	0.817021
O	2.036547	0.535859	0.507557
H	1.829732	0.867394	-0.404519
H	-2.634445	0.769376	0.604016
H	2.708353	-0.177628	0.415685
O	1.758987	3.052385	1.591051
H	2.005520	2.126025	1.405508
O	-3.636240	-0.084321	-0.602645
H	-2.967370	-0.303169	-1.260094
O	3.427809	-1.744245	0.138077
H	3.625814	-2.232240	0.940996
H	2.657401	-2.185343	-0.241682
O	1.041779	1.492194	-1.763519
H	0.450398	2.149494	-1.363541
H	0.466506	0.767775	-2.032132
O	-0.433437	3.140554	0.074752
H	-0.810203	4.017851	-0.015501
H	0.344624	3.221136	0.680874

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	F2	1.369629
B1	O5	1.519278
B1	F4	1.413921
B1	F3	1.387631
O5	H7	1.052160
O5	H6	1.011608
H8	O16	0.959075
H9	O18	0.961517
O10	H11	0.976507
O10	H14	0.981503
O12	H13	0.992255
O12	H15	0.984290
O16	H17	0.976395
O18	H19	0.963079
O20	H22	0.965563
O20	H21	0.960221
O23	H24	0.970442
O23	H25	0.963263
O26	H28	0.989574
O26	H27	0.959035

Total SCF energy

	Value	Units
Total Energy	-934.26820529	Eh
Nuclear Repulsion	941.52361359	Eh
Electronic Energy	-1875.79181888	Eh
One Electron Energy	-3170.92010436	Eh
Two Electron Energy	1295.12828548	Eh
Potential Energy	-1862.86206782	Eh
Kinetic Energy	928.59386252	Eh
Virial Ratio	2.00611068

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.36396	-5.56152	0.80244
y	19.41511	-17.83663	1.57847
z	4.80275	-4.53707	0.26568
μ [Debye]			4.55122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26820529	Eh
Dispersion correction	-0.01180786	Eh
Final Single Point Energy	-934.1794225	Eh
Nuclear Repulsion	941.52361359	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF39_orca
B	-0.497420	-1.659500	-0.315725
F	-1.562998	-2.444338	0.036802
F	0.644648	-2.399480	-0.587699
F	-0.827782	-0.867724	-1.438713
O	-0.184825	-0.743163	0.855057
H	0.704996	-0.267218	0.786665
H	-0.920764	-0.019801	1.058715
H	2.499988	3.578236	1.289697
H	-3.831856	-0.932822	-0.189437
O	-1.892363	1.034414	1.191887
H	-1.506056	1.849377	0.818144
O	2.037122	0.535445	0.506448
H	1.832222	0.869965	-0.404987
H	-2.632693	0.769667	0.604585
H	2.708831	-0.178484	0.414885
O	1.757375	3.050685	1.589838
H	2.004472	2.124344	1.403595
O	-3.636116	-0.085604	-0.599459
H	-2.968090	-0.303311	-1.258021
O	3.427073	-1.746272	0.143726
H	3.616112	-2.231393	0.950115
H	2.661237	-2.188076	-0.243442
O	1.040946	1.491642	-1.763368
H	0.450407	2.150312	-1.363739
H	0.464905	0.768904	-2.035360
O	-0.434143	3.140307	0.073951
H	-0.812428	4.017127	-0.013907
H	0.343493	3.220895	0.680528

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	F2	1.369563
B1	O5	1.519250
B1	F4	1.413206
B1	F3	1.387753
O5	H7	1.051825
O5	H6	1.011426
H8	O16	0.959098
H9	O18	0.961359
O10	H11	0.976259
O10	H14	0.981378
O12	H13	0.992271
O12	H15	0.984516
O16	H17	0.976653
O18	H19	0.962995
O20	H22	0.965191
O20	H21	0.959865
O23	H24	0.970714
O23	H25	0.963407
O26	H28	0.989519
O26	H27	0.958974

Total SCF energy

	Value	Units
Total Energy	-934.26824494	Eh
Nuclear Repulsion	941.80036475	Eh
Electronic Energy	-1876.06860969	Eh
One Electron Energy	-3171.48201505	Eh
Two Electron Energy	1295.41340536	Eh
Potential Energy	-1862.86611278	Eh
Kinetic Energy	928.59786784	Eh
Virial Ratio	2.00610639

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.35790	-5.55743	0.80047
y	19.39879	-17.81499	1.58380
z	4.82324	-4.55896	0.26428
μ [Debye]			4.56040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26824494	Eh
Dispersion correction	-0.01181345	Eh
Final Single Point Energy	-934.17943016	Eh
Nuclear Repulsion	941.80036475	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF39_orca
B	-0.496050	-1.657943	-0.319127
F	-1.561164	-2.443426	0.034135
F	0.645934	-2.397046	-0.594619
F	-0.827627	-0.864181	-1.439491
O	-0.181944	-0.743091	0.852542
H	0.707114	-0.265473	0.783832
H	-0.918632	-0.020543	1.057289
H	2.498930	3.577082	1.288863
H	-3.830158	-0.933931	-0.184522
O	-1.889592	1.033796	1.192852
H	-1.504197	1.848291	0.816929
O	2.038833	0.536066	0.504305
H	1.832792	0.870960	-0.406752
H	-2.631080	0.767706	0.607691
H	2.708944	-0.179318	0.412378
O	1.756360	3.049448	1.588874
H	2.002732	2.123213	1.400723
O	-3.637359	-0.086572	-0.595732
H	-2.969594	-0.302854	-1.254953
O	3.426213	-1.749053	0.151598
H	3.602898	-2.231366	0.962188
H	2.664016	-2.189850	-0.243876
O	1.040620	1.493682	-1.765099
H	0.449421	2.150146	-1.363126
H	0.466015	0.770582	-2.038609
O	-0.434984	3.140829	0.072946
H	-0.814136	4.017664	-0.011425
H	0.341996	3.219332	0.680947

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	F2	1.369761
B1	O5	1.519350
B1	F4	1.412521
B1	F3	1.387911
O5	H7	1.052001
O5	H6	1.011565
H8	O16	0.959070
H9	O18	0.961396
O10	H11	0.976345
O10	H14	0.981337
O12	H13	0.992286
O12	H15	0.984517
O16	H17	0.976735
O18	H19	0.962944
O20	H22	0.965218
O20	H21	0.959635
O23	H24	0.970589
O23	H25	0.963251
O26	H28	0.989710
O26	H27	0.959017

Total SCF energy

	Value	Units
Total Energy	-934.26825674	Eh
Nuclear Repulsion	941.89259105	Eh
Electronic Energy	-1876.16084779	Eh
One Electron Energy	-3171.65529452	Eh
Two Electron Energy	1295.49444673	Eh
Potential Energy	-1862.86668328	Eh
Kinetic Energy	928.59842654	Eh
Virial Ratio	2.00610579

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.34016	-5.54733	0.79283
y	19.37980	-17.79942	1.58038
z	4.85301	-4.58641	0.26659
μ [Debye]			4.54496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26825674	Eh
Dispersion correction	-0.01181794	Eh
Final Single Point Energy	-934.17943036	Eh
Nuclear Repulsion	941.89259105	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF39_orca
B	-0.496050	-1.657943	-0.319127
F	-1.561164	-2.443426	0.034135
F	0.645934	-2.397046	-0.594619
F	-0.827627	-0.864181	-1.439491
O	-0.181944	-0.743091	0.852542
H	0.707114	-0.265473	0.783832
H	-0.918632	-0.020543	1.057289
H	2.498930	3.577082	1.288863
H	-3.830158	-0.933931	-0.184522
O	-1.889592	1.033796	1.192852
H	-1.504197	1.848291	0.816929
O	2.038833	0.536066	0.504305
H	1.832792	0.870960	-0.406752
H	-2.631080	0.767706	0.607691
H	2.708944	-0.179318	0.412378
O	1.756360	3.049448	1.588874
H	2.002732	2.123213	1.400723
O	-3.637359	-0.086572	-0.595732
H	-2.969594	-0.302854	-1.254953
O	3.426213	-1.749053	0.151598
H	3.602898	-2.231366	0.962188
H	2.664016	-2.189850	-0.243876
O	1.040620	1.493682	-1.765099
H	0.449421	2.150146	-1.363126
H	0.466015	0.770582	-2.038609
O	-0.434984	3.140829	0.072946
H	-0.814136	4.017664	-0.011425
H	0.341996	3.219332	0.680947

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	F2	1.369761
B1	O5	1.519350
B1	F4	1.412521
B1	F3	1.387911
O5	H7	1.052001
O5	H6	1.011565
H8	O16	0.959070
H9	O18	0.961396
O10	H11	0.976345
O10	H14	0.981337
O12	H13	0.992286
O12	H15	0.984517
O16	H17	0.976735
O18	H19	0.962944
O20	H22	0.965218
O20	H21	0.959635
O23	H24	0.970589
O23	H25	0.963251
O26	H28	0.989710
O26	H27	0.959017

Total SCF energy

	Value	Units
Total Energy	-934.26826009	Eh
Nuclear Repulsion	941.89259105	Eh
Electronic Energy	-1876.16085114	Eh
One Electron Energy	-3171.65581349	Eh
Two Electron Energy	1295.49496235	Eh
Potential Energy	-1862.86691085	Eh
Kinetic Energy	928.59865076	Eh
Virial Ratio	2.00610555

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.34016	-5.54727	0.79288
y	19.37980	-17.79945	1.58036
z	4.85301	-4.58636	0.26664
μ [Debye]			4.54498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26826009	Eh
Dispersion correction	-0.01181794	Eh
Final Single Point Energy	-934.1794337	Eh
Nuclear Repulsion	941.89259105	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