/8H2O/8h2O-BF3/gas CONF6

Title:	/8H2O/8h2O-BF3/gas CONF6_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495803
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 CONF6_orca
B	0.704106	-1.802841	0.471572
F	-0.146033	-1.315390	-0.525859
F	0.121900	-2.848203	1.135124
F	1.945774	-2.069442	-0.054410
O	0.911601	-0.684128	1.521183
H	0.070327	-0.470910	2.052909
H	1.321187	0.163377	1.175857
H	-1.015487	2.513621	0.324684
H	-2.013701	-0.703133	-1.308900
O	1.845457	1.528319	0.529457
H	2.490113	2.035518	1.028760
O	-1.282979	-0.192667	2.707629
H	-1.731548	-1.040496	2.772808
H	1.060538	2.128959	0.339103
H	-1.797979	0.353590	2.072152
O	-0.237938	2.909803	-0.105835
H	-0.331667	2.673771	-1.045527
O	-2.448163	0.137221	-1.490145
H	-1.790207	0.635876	-2.012674
O	-2.437543	1.351232	0.814861
H	-3.286995	1.772242	0.965934
H	-2.505528	0.868341	-0.060356
O	1.994879	0.445104	-2.127481
H	1.940131	-0.501199	-1.960436
H	2.202745	0.826223	-1.259664
O	-0.355985	1.591839	-2.601837
H	-0.336434	1.971406	-3.482599
H	0.499570	1.102025	-2.485894

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	1.398289
B1	F3	1.368228
B1	F4	1.374581
B1	O5	1.547985
O5	H7	1.002634
O5	H6	1.017810
H8	O16	0.973082
H9	O18	0.963225
O10	H14	1.006529
O10	H11	0.960279
O12	H13	0.961393
O12	H15	0.983592
O16	H17	0.973405
O18	H19	0.977036
O20	H21	0.960021
O20	H22	1.001903
O23	H25	0.970343
O23	H24	0.962492
O26	H27	0.959268
O26	H28	0.992640

Total SCF energy

	Value	Units
Total Energy	-934.27497210	Eh
Nuclear Repulsion	955.62842346	Eh
Electronic Energy	-1889.90339556	Eh
One Electron Energy	-3199.37177645	Eh
Two Electron Energy	1309.46838089	Eh
Potential Energy	-1862.88647029	Eh
Kinetic Energy	928.61149819	Eh
Virial Ratio	2.00609886

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.61002	6.61472	-0.99530
y	21.23759	-19.24412	1.99347
z	-3.62545	3.46893	-0.15652
μ [Debye]			5.67740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.2749721	Eh
Dispersion correction	-0.01194132	Eh
Final Single Point Energy	-934.1862502	Eh
Nuclear Repulsion	955.62842346	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF6_orca
B	0.706997	-1.804220	0.474454
F	-0.145213	-1.315834	-0.521988
F	0.125165	-2.849985	1.137206
F	1.947109	-2.070628	-0.055274
O	0.913450	-0.686598	1.523334
H	0.069708	-0.472860	2.052333
H	1.322737	0.160887	1.176119
H	-1.015473	2.514310	0.325767
H	-2.005515	-0.698567	-1.303475
O	1.843806	1.526824	0.531327
H	2.489165	2.035042	1.027690
O	-1.284467	-0.191957	2.703442
H	-1.734161	-1.038580	2.770372
H	1.058918	2.127505	0.338321
H	-1.798501	0.354546	2.067475
O	-0.237479	2.909361	-0.104628
H	-0.331482	2.673094	-1.044138
O	-2.446697	0.137648	-1.487358
H	-1.791536	0.637025	-2.012289
O	-2.439520	1.352993	0.813551
H	-3.288820	1.773177	0.965078
H	-2.507263	0.870137	-0.062185
O	1.992354	0.446258	-2.130627
H	1.939029	-0.500023	-1.963261
H	2.201114	0.827268	-1.263216
O	-0.355820	1.592247	-2.600513
H	-0.336813	1.970449	-3.481665
H	0.499361	1.100544	-2.485472

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	1.399171
B1	F3	1.367989
B1	F4	1.374577
B1	O5	1.546561
O5	H7	1.003148
O5	H6	1.018540
H8	O16	0.972923
H9	O18	0.963177
O10	H14	1.007034
O10	H11	0.959766
O12	H13	0.960976
O12	H15	0.983540
O16	H17	0.973313
O18	H19	0.976814
O20	H21	0.959597
O20	H22	1.002324
O23	H25	0.970129
O23	H24	0.962446
O26	H27	0.959076
O26	H28	0.993147

Total SCF energy

	Value	Units
Total Energy	-934.27505186	Eh
Nuclear Repulsion	955.69400448	Eh
Electronic Energy	-1889.96905634	Eh
One Electron Energy	-3199.49674760	Eh
Two Electron Energy	1309.52769126	Eh
Potential Energy	-1862.89029904	Eh
Kinetic Energy	928.61524718	Eh
Virial Ratio	2.00609489

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.62544	6.63463	-0.99081
y	21.25030	-19.25337	1.99694
z	-3.64763	3.48494	-0.16268
μ [Debye]			5.68132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27505186	Eh
Dispersion correction	-0.01194417	Eh
Final Single Point Energy	-934.18630052	Eh
Nuclear Repulsion	955.69400448	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF6_orca
B	0.713039	-1.806466	0.481580
F	-0.144121	-1.316994	-0.513673
F	0.133959	-2.854514	1.142389
F	1.950311	-2.071065	-0.055541
O	0.918493	-0.692027	1.528939
H	0.068957	-0.476535	2.050711
H	1.327006	0.155824	1.178594
H	-1.016576	2.517750	0.327089
H	-1.981523	-0.688957	-1.286903
O	1.839492	1.521510	0.532448
H	2.486080	2.031273	1.024622
O	-1.287152	-0.190769	2.690878
H	-1.741294	-1.034259	2.760753
H	1.050369	2.119829	0.343708
H	-1.799275	0.359154	2.055983
O	-0.235588	2.907330	-0.102681
H	-0.330909	2.671754	-1.042236
O	-2.440536	0.136532	-1.478934
H	-1.792824	0.639721	-2.009172
O	-2.444374	1.358538	0.810400
H	-3.294357	1.775809	0.963482
H	-2.510903	0.874667	-0.066340
O	1.985466	0.447810	-2.138626
H	1.933788	-0.498544	-1.971069
H	2.197930	0.827916	-1.272110
O	-0.356329	1.592831	-2.598420
H	-0.339422	1.971152	-3.479347
H	0.500472	1.100814	-2.486257

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	1.401726
B1	F3	1.367628
B1	F4	1.374538
B1	O5	1.543096
O5	H7	1.004229
O5	H6	1.019997
H8	O16	0.972840
H9	O18	0.963847
O10	H14	1.008129
O10	H11	0.959255
O12	H13	0.960522
O12	H15	0.983757
O16	H17	0.973317
O18	H19	0.976669
O20	H21	0.959177
O20	H22	1.003609
O23	H25	0.969779
O23	H24	0.962461
O26	H27	0.958877
O26	H28	0.994369

Total SCF energy

	Value	Units
Total Energy	-934.27524899	Eh
Nuclear Repulsion	956.04397082	Eh
Electronic Energy	-1890.31921981	Eh
One Electron Energy	-3200.19085261	Eh
Two Electron Energy	1309.87163280	Eh
Potential Energy	-1862.89326998	Eh
Kinetic Energy	928.61802099	Eh
Virial Ratio	2.00609209

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.66545	6.68055	-0.98490
y	21.28153	-19.26759	2.01395
z	-3.69342	3.52663	-0.16679
μ [Debye]			5.71415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27524899	Eh
Dispersion correction	-0.01195669	Eh
Final Single Point Energy	-934.18634491	Eh
Nuclear Repulsion	956.04397082	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF6_orca
B	0.716463	-1.807855	0.486971
F	-0.144787	-1.319062	-0.507818
F	0.141488	-2.858963	1.146324
F	1.952562	-2.069108	-0.054416
O	0.920764	-0.695541	1.533677
H	0.067412	-0.478694	2.049672
H	1.328339	0.152900	1.182394
H	-1.019087	2.517971	0.328957
H	-1.958459	-0.683289	-1.269769
O	1.835573	1.515419	0.534514
H	2.484340	2.025615	1.023904
O	-1.289245	-0.189526	2.679412
H	-1.747126	-1.031128	2.750052
H	1.052009	2.118884	0.335372
H	-1.800270	0.363616	2.045711
O	-0.235341	2.903967	-0.099160
H	-0.330407	2.670501	-1.039526
O	-2.431099	0.133096	-1.470934
H	-1.789996	0.640085	-2.006254
O	-2.448569	1.364518	0.808584
H	-3.300929	1.777150	0.962645
H	-2.512260	0.877677	-0.068097
O	1.979675	0.448571	-2.143921
H	1.925764	-0.498127	-1.978366
H	2.193864	0.826152	-1.276646
O	-0.357706	1.596932	-2.597524
H	-0.342019	1.975204	-3.478627
H	0.499248	1.103132	-2.486944

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	1.403665
B1	F3	1.367542
B1	F4	1.374516
B1	O5	1.540966
O5	H7	1.004674
O5	H6	1.020531
H8	O16	0.972900
H9	O18	0.964542
O10	H14	1.008861
O10	H11	0.959532
O12	H13	0.960697
O12	H15	0.984220
O16	H17	0.973567
O18	H19	0.977046
O20	H21	0.959436
O20	H22	1.004809
O23	H25	0.969851
O23	H24	0.962576
O26	H27	0.958999
O26	H28	0.995207

Total SCF energy

	Value	Units
Total Energy	-934.27545331	Eh
Nuclear Repulsion	956.47136443	Eh
Electronic Energy	-1890.74681774	Eh
One Electron Energy	-3201.04204563	Eh
Two Electron Energy	1310.29522789	Eh
Potential Energy	-1862.88978024	Eh
Kinetic Energy	928.61432693	Eh
Virial Ratio	2.00609632

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.68958	6.70918	-0.98041
y	21.30516	-19.27664	2.02853
z	-3.73774	3.55966	-0.17808
μ [Debye]			5.74459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27545331	Eh
Dispersion correction	-0.0119721	Eh
Final Single Point Energy	-934.18635367	Eh
Nuclear Repulsion	956.47136443	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF6_orca
B	0.716666	-1.808024	0.487181
F	-0.145065	-1.320297	-0.507560
F	0.142480	-2.859293	1.147005
F	1.952881	-2.068691	-0.054185
O	0.920471	-0.694834	1.533434
H	0.067255	-0.477418	2.049179
H	1.328179	0.153412	1.181968
H	-1.019346	2.518774	0.328701
H	-1.956141	-0.684140	-1.267608
O	1.835870	1.514914	0.532976
H	2.484104	2.024796	1.023652
O	-1.289343	-0.189325	2.678394
H	-1.747332	-1.031104	2.747539
H	1.049613	2.116565	0.339651
H	-1.800327	0.364543	2.045105
O	-0.235180	2.904002	-0.099623
H	-0.330629	2.670846	-1.040046
O	-2.428342	0.131802	-1.469907
H	-1.787839	0.638833	-2.005975
O	-2.448228	1.365770	0.808653
H	-3.301371	1.777022	0.962795
H	-2.511182	0.878116	-0.067643
O	1.978971	0.447877	-2.143462
H	1.923367	-0.498976	-1.979318
H	2.193508	0.823987	-1.275529
O	-0.358208	1.598913	-2.598103
H	-0.342921	1.977442	-3.479166
H	0.498291	1.104585	-2.487936

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	1.403555
B1	F3	1.367561
B1	F4	1.374501
B1	O5	1.541225
O5	H7	1.004627
O5	H6	1.020412
H8	O16	0.973025
H9	O18	0.964189
O10	H14	1.008741
O10	H11	0.959661
O12	H13	0.960795
O12	H15	0.984342
O16	H17	0.973585
O18	H19	0.977084
O20	H21	0.959552
O20	H22	1.004821
O23	H25	0.969945
O23	H24	0.962583
O26	H27	0.959057
O26	H28	0.995031

Total SCF energy

	Value	Units
Total Energy	-934.27550340	Eh
Nuclear Repulsion	956.54710033	Eh
Electronic Energy	-1890.82260373	Eh
One Electron Energy	-3201.19114678	Eh
Two Electron Energy	1310.36854305	Eh
Potential Energy	-1862.88959629	Eh
Kinetic Energy	928.61409289	Eh
Virial Ratio	2.00609662

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.69639	6.71063	-0.98576
y	21.30588	-19.27851	2.02737
z	-3.73757	3.56188	-0.17568
μ [Debye]			5.74739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.2755034	Eh
Dispersion correction	-0.01197534	Eh
Final Single Point Energy	-934.18636529	Eh
Nuclear Repulsion	956.54710033	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF6_orca
B	0.717080	-1.809274	0.487557
F	-0.145675	-1.324581	-0.506966
F	0.144896	-2.860600	1.149002
F	1.953793	-2.068212	-0.053164
O	0.919198	-0.693480	1.532624
H	0.066446	-0.475372	2.048588
H	1.327301	0.154292	1.180601
H	-1.019952	2.519593	0.328329
H	-1.951281	-0.686903	-1.264648
O	1.836654	1.514174	0.530785
H	2.484271	2.023251	1.023317
O	-1.290165	-0.188823	2.677743
H	-1.747673	-1.031336	2.742346
H	1.048497	2.114647	0.342746
H	-1.800858	0.366777	2.045497
O	-0.235474	2.904246	-0.100214
H	-0.331514	2.672407	-1.040922
O	-2.422997	0.128383	-1.468549
H	-1.783955	0.636968	-2.004586
O	-2.447345	1.366640	0.808728
H	-3.300926	1.777173	0.962454
H	-2.509045	0.879246	-0.067430
O	1.977058	0.445131	-2.141441
H	1.918679	-0.501782	-1.979159
H	2.191348	0.819586	-1.272582
O	-0.359747	1.602601	-2.599783
H	-0.346163	1.984197	-3.479594
H	0.497750	1.111150	-2.491121

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	1.402979
B1	F3	1.367549
B1	F4	1.374368
B1	O5	1.542081
O5	H7	1.004582
O5	H6	1.020282
H8	O16	0.973146
H9	O18	0.963734
O10	H14	1.008523
O10	H11	0.959768
O12	H13	0.960893
O12	H15	0.984497
O16	H17	0.973604
O18	H19	0.976918
O20	H21	0.959567
O20	H22	1.004496
O23	H25	0.970079
O23	H24	0.962490
O26	H27	0.959097
O26	H28	0.994300

Total SCF energy

	Value	Units
Total Energy	-934.27556565	Eh
Nuclear Repulsion	956.61818345	Eh
Electronic Energy	-1890.89374910	Eh
One Electron Energy	-3201.32976383	Eh
Two Electron Energy	1310.43601473	Eh
Potential Energy	-1862.89253499	Eh
Kinetic Energy	928.61696934	Eh
Virial Ratio	2.00609357

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.70710	6.71456	-0.99254
y	21.32366	-19.28876	2.03490
z	-3.74440	3.56783	-0.17657
μ [Debye]			5.77225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27556565	Eh
Dispersion correction	-0.01197888	Eh
Final Single Point Energy	-934.18637024	Eh
Nuclear Repulsion	956.61818345	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF6_orca
B	0.717080	-1.809274	0.487557
F	-0.145675	-1.324581	-0.506966
F	0.144896	-2.860600	1.149002
F	1.953793	-2.068212	-0.053164
O	0.919198	-0.693480	1.532624
H	0.066446	-0.475372	2.048588
H	1.327301	0.154292	1.180601
H	-1.019952	2.519593	0.328329
H	-1.951281	-0.686903	-1.264648
O	1.836654	1.514174	0.530785
H	2.484271	2.023251	1.023317
O	-1.290165	-0.188823	2.677743
H	-1.747673	-1.031336	2.742346
H	1.048497	2.114647	0.342746
H	-1.800858	0.366777	2.045497
O	-0.235474	2.904246	-0.100214
H	-0.331514	2.672407	-1.040922
O	-2.422997	0.128383	-1.468549
H	-1.783955	0.636968	-2.004586
O	-2.447345	1.366640	0.808728
H	-3.300926	1.777173	0.962454
H	-2.509045	0.879246	-0.067430
O	1.977058	0.445131	-2.141441
H	1.918679	-0.501782	-1.979159
H	2.191348	0.819586	-1.272582
O	-0.359747	1.602601	-2.599783
H	-0.346163	1.984197	-3.479594
H	0.497750	1.111150	-2.491121

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	1.402979
B1	F3	1.367549
B1	F4	1.374368
B1	O5	1.542081
O5	H7	1.004582
O5	H6	1.020282
H8	O16	0.973146
H9	O18	0.963734
O10	H14	1.008523
O10	H11	0.959768
O12	H13	0.960893
O12	H15	0.984497
O16	H17	0.973604
O18	H19	0.976918
O20	H21	0.959567
O20	H22	1.004496
O23	H25	0.970079
O23	H24	0.962490
O26	H27	0.959097
O26	H28	0.994300

Total SCF energy

	Value	Units
Total Energy	-934.27554887	Eh
Nuclear Repulsion	956.61818345	Eh
Electronic Energy	-1890.89373232	Eh
One Electron Energy	-3201.32876145	Eh
Two Electron Energy	1310.43502913	Eh
Potential Energy	-1862.89144680	Eh
Kinetic Energy	928.61589792	Eh
Virial Ratio	2.00609472

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.70710	6.71450	-0.99261
y	21.32366	-19.28876	2.03490
z	-3.74440	3.56781	-0.17660
μ [Debye]			5.77233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27554887	Eh
Dispersion correction	-0.01197888	Eh
Final Single Point Energy	-934.18635346	Eh
Nuclear Repulsion	956.61818345	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