/6H2O/6Agua-BF3/gas CONF41

Title:	/6H2O/6Agua-BF3/gas CONF41_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498644
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12BF3O6
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF41_orca
B	0.790079	0.382423	0.160225
F	1.270339	-0.652120	0.962270
F	-0.026763	1.227652	0.935846
F	1.801437	1.092155	-0.433740
O	-0.041757	-0.259179	-0.926881
H	-0.688062	-1.022409	-0.612818
H	-0.479215	0.378474	-1.583860
H	-1.793984	-0.159292	2.416778
H	0.942905	-4.066506	1.141540
H	-0.207645	3.090738	-0.126842
O	-1.103576	1.488072	-2.469239
H	-2.061670	1.513515	-2.496467
O	-1.459460	-2.105532	-0.063902
H	-1.642424	-1.837567	0.859836
H	-0.812754	2.325786	-2.041709
H	-0.801157	-2.826242	0.008589
O	0.819170	-3.620584	0.302083
H	1.371563	-2.833376	0.345663
O	-1.479117	-1.062326	2.507676
H	-0.522783	-0.963253	2.547089
O	-0.152974	3.532186	-0.981975
H	0.788768	3.535111	-1.175378

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	1.370897
B1	F3	1.408272
B1	O5	1.511755
B1	F2	1.394348
O5	H7	1.014688
O5	H6	1.048268
H8	O19	0.960663
H9	O17	0.958564
H10	O21	0.963908
O11	H15	0.984441
O11	H12	0.958818
O13	H16	0.978796
O13	H14	0.979067
O17	H18	0.962670
O19	H20	0.962260
O21	H22	0.961401

Total SCF energy

	Value	Units
Total Energy	-781.68448656	Eh
Nuclear Repulsion	678.33648247	Eh
Electronic Energy	-1460.02096903	Eh
One Electron Energy	-2435.28178175	Eh
Two Electron Energy	975.26081272	Eh
Potential Energy	-1558.68710792	Eh
Kinetic Energy	777.00262135	Eh
Virial Ratio	2.00602555

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.26607	8.63427	-0.63180
y	-4.57405	4.61503	0.04099
z	-2.29583	2.92492	0.62909
μ [Debye]			2.26861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68448656	Eh
Dispersion correction	-0.00835583	Eh
Final Single Point Energy	-781.61803909	Eh
Nuclear Repulsion	678.33648247	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF41_orca
B	0.790581	0.382891	0.161027
F	1.270781	-0.651023	0.963533
F	-0.026498	1.228510	0.936341
F	1.801526	1.092717	-0.433502
O	-0.041023	-0.259131	-0.925842
H	-0.687798	-1.021844	-0.611802
H	-0.479704	0.378459	-1.582413
H	-1.791323	-0.158708	2.416380
H	0.941040	-4.065761	1.141905
H	-0.209264	3.089702	-0.128766
O	-1.102564	1.487631	-2.468701
H	-2.061218	1.510703	-2.500346
O	-1.459814	-2.105431	-0.064792
H	-1.643435	-1.836864	0.858627
H	-0.815507	2.325915	-2.038607
H	-0.802588	-2.827199	0.008674
O	0.818766	-3.620656	0.301405
H	1.372122	-2.834085	0.344374
O	-1.478542	-1.062322	2.508468
H	-0.521941	-0.965433	2.546269
O	-0.152396	3.534019	-0.982640
H	0.789714	3.535630	-1.174806

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	1.370886
B1	F3	1.408475
B1	O5	1.511635
B1	F2	1.394126
O5	H7	1.014913
O5	H6	1.048175
H8	O19	0.960641
H9	O17	0.958911
H10	O21	0.964237
O11	H15	0.984938
O11	H12	0.959454
O13	H16	0.978924
O13	H14	0.979054
O17	H18	0.962675
O19	H20	0.962238
O21	H22	0.961510

Total SCF energy

	Value	Units
Total Energy	-781.68446237	Eh
Nuclear Repulsion	678.27872115	Eh
Electronic Energy	-1459.96318352	Eh
One Electron Energy	-2435.16246341	Eh
Two Electron Energy	975.19927989	Eh
Potential Energy	-1558.68238864	Eh
Kinetic Energy	776.99792626	Eh
Virial Ratio	2.00603159

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.27266	8.63721	-0.63546
y	-4.58409	4.61802	0.03393
z	-2.30307	2.92818	0.62511
μ [Debye]			2.26735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68446237	Eh
Dispersion correction	-0.0083555	Eh
Final Single Point Energy	-781.61803136	Eh
Nuclear Repulsion	678.27872115	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF41_orca
B	0.790965	0.383600	0.161988
F	1.270952	-0.649474	0.965400
F	-0.026961	1.229638	0.936302
F	1.801747	1.093566	-0.432618
O	-0.039872	-0.259163	-0.924891
H	-0.686842	-1.021945	-0.611637
H	-0.478924	0.378130	-1.581745
H	-1.787937	-0.157586	2.416668
H	0.939351	-4.065009	1.142540
H	-0.209758	3.089557	-0.128143
O	-1.102272	1.486162	-2.467823
H	-2.060965	1.509971	-2.501877
O	-1.460763	-2.104770	-0.065486
H	-1.644348	-1.837258	0.858169
H	-0.814581	2.325749	-2.040188
H	-0.803730	-2.826824	0.007134
O	0.817365	-3.621172	0.301248
H	1.371865	-2.835312	0.342586
O	-1.477561	-1.062065	2.508442
H	-0.520718	-0.967605	2.546271
O	-0.154098	3.533263	-0.982481
H	0.787997	3.536263	-1.175072

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	1.370871
B1	F3	1.408668
B1	O5	1.511536
B1	F2	1.393951
O5	H7	1.015070
O5	H6	1.048110
H8	O19	0.960645
H9	O17	0.958981
H10	O21	0.964296
O11	H15	0.985162
O11	H12	0.959593
O13	H16	0.978942
O13	H14	0.978981
O17	H18	0.962681
O19	H20	0.962238
O21	H22	0.961584

Total SCF energy

	Value	Units
Total Energy	-781.68445678	Eh
Nuclear Repulsion	678.28945367	Eh
Electronic Energy	-1459.97391045	Eh
One Electron Energy	-2435.18938960	Eh
Two Electron Energy	975.21547915	Eh
Potential Energy	-1558.68208516	Eh
Kinetic Energy	776.99762839	Eh
Virial Ratio	2.00603197

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.27071	8.63898	-0.63173
y	-4.59205	4.62500	0.03295
z	-2.31411	2.93329	0.61919
μ [Debye]			2.24997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68445678	Eh
Dispersion correction	-0.00835561	Eh
Final Single Point Energy	-781.61803642	Eh
Nuclear Repulsion	678.28945367	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF41_orca
B	0.791478	0.384624	0.163146
F	1.271332	-0.647643	0.967499
F	-0.027082	1.231121	0.936570
F	1.802409	1.094593	-0.431215
O	-0.038605	-0.258811	-0.923882
H	-0.686393	-1.020897	-0.610964
H	-0.477525	0.378376	-1.581150
H	-1.783372	-0.156736	2.416520
H	0.937007	-4.064207	1.142935
H	-0.211128	3.089364	-0.128169
O	-1.101272	1.484697	-2.467617
H	-2.059540	1.507881	-2.503939
O	-1.461943	-2.104027	-0.066524
H	-1.646022	-1.836935	0.857069
H	-0.814659	2.324407	-2.039879
H	-0.805135	-2.826122	0.006140
O	0.815436	-3.621963	0.300945
H	1.370897	-2.836747	0.340811
O	-1.475754	-1.062208	2.508280
H	-0.518663	-0.970402	2.546228
O	-0.156304	3.532446	-0.982759
H	0.785741	3.536895	-1.175254

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	1.370877
B1	F3	1.408823
B1	O5	1.511515
B1	F2	1.393850
O5	H7	1.015214
O5	H6	1.048009
H8	O19	0.960692
H9	O17	0.958805
H10	O21	0.964184
O11	H15	0.984997
O11	H12	0.959236
O13	H16	0.978825
O13	H14	0.978901
O17	H18	0.962648
O19	H20	0.962233
O21	H22	0.961521

Total SCF energy

	Value	Units
Total Energy	-781.68447403	Eh
Nuclear Repulsion	678.29815068	Eh
Electronic Energy	-1459.98262470	Eh
One Electron Energy	-2435.20542644	Eh
Two Electron Energy	975.22280174	Eh
Potential Energy	-1558.68496542	Eh
Kinetic Energy	777.00049139	Eh
Virial Ratio	2.00602829

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.27229	8.64239	-0.62990
y	-4.60243	4.63461	0.03218
z	-2.32571	2.94082	0.61510
μ [Debye]			2.23931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68447403	Eh
Dispersion correction	-0.00835646	Eh
Final Single Point Energy	-781.61807111	Eh
Nuclear Repulsion	678.29815068	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF41_orca
B	0.791772	0.384816	0.163696
F	1.272050	-0.647845	0.967389
F	-0.026942	1.230644	0.937595
F	1.802536	1.095264	-0.430392
O	-0.038154	-0.258421	-0.923660
H	-0.685874	-1.020642	-0.611246
H	-0.476954	0.378756	-1.581029
H	-1.782782	-0.157511	2.416557
H	0.936080	-4.065024	1.141946
H	-0.212757	3.089512	-0.128682
O	-1.100470	1.484284	-2.468303
H	-2.058638	1.506855	-2.503535
O	-1.462542	-2.103352	-0.066608
H	-1.645843	-1.836390	0.857149
H	-0.814052	2.323805	-2.040344
H	-0.806270	-2.825933	0.005593
O	0.814441	-3.621515	0.300690
H	1.369559	-2.836161	0.342011
O	-1.474333	-1.062662	2.508638
H	-0.517321	-0.969909	2.545803
O	-0.157342	3.532576	-0.983181
H	0.784737	3.536554	-1.175302

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	1.370883
B1	F3	1.408772
B1	O5	1.511580
B1	F2	1.393908
O5	H7	1.015221
O5	H6	1.047914
H8	O19	0.960686
H9	O17	0.958753
H10	O21	0.964129
O11	H15	0.984875
O11	H12	0.959081
O13	H16	0.978790
O13	H14	0.978874
O17	H18	0.962624
O19	H20	0.962214
O21	H22	0.961478

Total SCF energy

	Value	Units
Total Energy	-781.68443967	Eh
Nuclear Repulsion	678.30433505	Eh
Electronic Energy	-1459.98877472	Eh
One Electron Energy	-2435.21269828	Eh
Two Electron Energy	975.22392355	Eh
Potential Energy	-1558.68486136	Eh
Kinetic Energy	777.00042169	Eh
Virial Ratio	2.00602833

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.27561	8.64477	-0.63083
y	-4.60406	4.63561	0.03155
z	-2.33014	2.94462	0.61448
μ [Debye]			2.23985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68443967	Eh
Dispersion correction	-0.00835734	Eh
Final Single Point Energy	-781.61803531	Eh
Nuclear Repulsion	678.30433505	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF41_orca
B	0.792217	0.385232	0.164368
F	1.272256	-0.647444	0.968247
F	-0.026622	1.231270	0.937825
F	1.803100	1.095443	-0.429779
O	-0.037543	-0.258153	-0.923107
H	-0.685720	-1.019802	-0.610803
H	-0.475991	0.378808	-1.581010
H	-1.780451	-0.157352	2.417001
H	0.934478	-4.064410	1.142218
H	-0.214196	3.089203	-0.128693
O	-1.099288	1.483568	-2.468739
H	-2.057576	1.505132	-2.504740
O	-1.463234	-2.102719	-0.066987
H	-1.646169	-1.835978	0.856897
H	-0.814193	2.323473	-2.040550
H	-0.807381	-2.825699	0.005049
O	0.813155	-3.621580	0.300480
H	1.368869	-2.836588	0.341066
O	-1.473200	-1.062948	2.508540
H	-0.516051	-0.971378	2.545757
O	-0.158845	3.532462	-0.983145
H	0.783283	3.537157	-1.175108

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	1.370874
B1	F3	1.408728
B1	O5	1.511637
B1	F2	1.393944
O5	H7	1.015279
O5	H6	1.047748
H8	O19	0.960670
H9	O17	0.958822
H10	O21	0.964173
O11	H15	0.984919
O11	H12	0.959206
O13	H16	0.978791
O13	H14	0.978865
O17	H18	0.962641
O19	H20	0.962239
O21	H22	0.961497

Total SCF energy

	Value	Units
Total Energy	-781.68443727	Eh
Nuclear Repulsion	678.30788845	Eh
Electronic Energy	-1459.99232572	Eh
One Electron Energy	-2435.21979045	Eh
Two Electron Energy	975.22746473	Eh
Potential Energy	-1558.68446092	Eh
Kinetic Energy	777.00002365	Eh
Virial Ratio	2.00602885

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.27858	8.64809	-0.63049
y	-4.60771	4.63929	0.03158
z	-2.33525	2.94867	0.61342
μ [Debye]			2.23736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68443727	Eh
Dispersion correction	-0.00835789	Eh
Final Single Point Energy	-781.61803464	Eh
Nuclear Repulsion	678.30788845	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF41_orca
B	0.792346	0.385219	0.164377
F	1.272492	-0.647354	0.968351
F	-0.026555	1.231087	0.937863
F	1.803109	1.095684	-0.429621
O	-0.037395	-0.258226	-0.923107
H	-0.685781	-1.019511	-0.610588
H	-0.475686	0.378619	-1.581275
H	-1.779914	-0.157693	2.416991
H	0.933961	-4.064552	1.141995
H	-0.214702	3.089989	-0.128273
O	-1.099027	1.483102	-2.469175
H	-2.057387	1.505024	-2.505281
O	-1.463430	-2.102555	-0.066930
H	-1.646547	-1.835590	0.856908
H	-0.813863	2.323070	-2.040988
H	-0.807391	-2.825318	0.005498
O	0.813011	-3.621680	0.300200
H	1.368183	-2.836321	0.341251
O	-1.472728	-1.063270	2.509024
H	-0.515526	-0.971856	2.545567
O	-0.159266	3.532143	-0.983314
H	0.782995	3.537683	-1.174682

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	1.370852
B1	F3	1.408677
B1	O5	1.511659
B1	F2	1.393959
O5	H7	1.015311
O5	H6	1.047677
H8	O19	0.960678
H9	O17	0.958845
H10	O21	0.964193
O11	H15	0.984992
O11	H12	0.959290
O13	H16	0.978785
O13	H14	0.978917
O17	H18	0.962647
O19	H20	0.962251
O21	H22	0.961513

Total SCF energy

	Value	Units
Total Energy	-781.68443386	Eh
Nuclear Repulsion	678.30039970	Eh
Electronic Energy	-1459.98483356	Eh
One Electron Energy	-2435.20459508	Eh
Two Electron Energy	975.21976152	Eh
Potential Energy	-1558.68401244	Eh
Kinetic Energy	776.99957857	Eh
Virial Ratio	2.00602942

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.27987	8.64898	-0.63090
y	-4.60631	4.64100	0.03469
z	-2.33552	2.94876	0.61324
μ [Debye]			2.23808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68443386	Eh
Dispersion correction	-0.00835786	Eh
Final Single Point Energy	-781.61803494	Eh
Nuclear Repulsion	678.3003997	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF41_orca
B	0.792346	0.385219	0.164377
F	1.272492	-0.647354	0.968351
F	-0.026555	1.231087	0.937863
F	1.803109	1.095684	-0.429621
O	-0.037395	-0.258226	-0.923107
H	-0.685781	-1.019511	-0.610588
H	-0.475686	0.378619	-1.581275
H	-1.779914	-0.157693	2.416991
H	0.933961	-4.064552	1.141995
H	-0.214702	3.089989	-0.128273
O	-1.099027	1.483102	-2.469175
H	-2.057387	1.505024	-2.505281
O	-1.463430	-2.102555	-0.066930
H	-1.646547	-1.835590	0.856908
H	-0.813863	2.323070	-2.040988
H	-0.807391	-2.825318	0.005498
O	0.813011	-3.621680	0.300200
H	1.368183	-2.836321	0.341251
O	-1.472728	-1.063270	2.509024
H	-0.515526	-0.971856	2.545567
O	-0.159266	3.532143	-0.983314
H	0.782995	3.537683	-1.174682

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	1.370852
B1	F3	1.408677
B1	O5	1.511659
B1	F2	1.393959
O5	H7	1.015311
O5	H6	1.047677
H8	O19	0.960678
H9	O17	0.958845
H10	O21	0.964193
O11	H15	0.984992
O11	H12	0.959290
O13	H16	0.978785
O13	H14	0.978917
O17	H18	0.962647
O19	H20	0.962251
O21	H22	0.961513

Total SCF energy

	Value	Units
Total Energy	-781.68444602	Eh
Nuclear Repulsion	678.30039970	Eh
Electronic Energy	-1459.98484572	Eh
One Electron Energy	-2435.20473574	Eh
Two Electron Energy	975.21989002	Eh
Potential Energy	-1558.68424417	Eh
Kinetic Energy	776.99979815	Eh
Virial Ratio	2.00602915

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.27987	8.64907	-0.63080
y	-4.60631	4.64105	0.03474
z	-2.33552	2.94863	0.61311
μ [Debye]			2.23767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68444602	Eh
Dispersion correction	-0.00835786	Eh
Final Single Point Energy	-781.6180471	Eh
Nuclear Repulsion	678.3003997	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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges