/9H2O/7H2O-OH-H3O-BF3/gas CONF78

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF78_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497754
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF78_orca
B	0.951844	-0.935416	1.443887
F	0.725611	-0.953723	0.045484
F	-0.146837	-1.602417	2.053652
F	2.116829	-1.599634	1.754384
O	0.989010	0.472191	1.833420
H	1.185160	0.574656	2.768306
H	-0.422812	1.481817	1.304819
H	-0.836359	-1.058031	-2.464601
O	-1.149830	1.970957	0.870735
H	-1.018502	1.869444	-0.522050
O	-2.302607	-1.787562	0.447534
H	-1.507648	-1.781525	1.016857
H	-1.990914	1.542127	1.151021
H	-2.698790	-2.655599	0.548271
O	-1.660248	-0.675368	-2.127688
H	-1.850190	-1.136260	-1.291973
O	2.856683	1.653689	0.096447
H	3.609913	1.061121	0.146445
H	2.226831	1.317676	0.760250
O	-3.430390	0.599313	1.356686
H	-3.176103	-0.297638	1.077589
H	-4.127820	0.873781	0.758974
O	1.488951	1.670602	-2.230068
H	1.597397	0.772604	-2.575496
H	2.047987	1.715658	-1.417816
O	-0.934690	1.744243	-1.573900
H	0.065889	1.780041	-1.854851
H	-1.280256	0.822211	-1.812599
O	1.199923	-1.209699	-2.583817
H	1.727528	-1.917984	-2.956417
H	1.252796	-1.296720	-1.619169

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	F3	1.422605
B1	F2	1.416703
B1	O5	1.460984
B1	F4	1.376512
O5	H6	0.960721
H7	O9	0.977876
H8	O15	0.968883
O9	H13	0.984824
H10	O26	1.062586
O11	H14	0.959478
O11	H12	0.977816
O15	H16	0.973098
O17	H18	0.959683
O17	H19	0.974809
O20	H22	0.958645
O20	H21	0.973179
O23	H25	0.987069
O23	H24	0.968236
O26	H28	1.013181
O26	H27	1.039891
O29	H31	0.970007
O29	H30	0.958575

Total SCF energy

	Value	Units
Total Energy	-1010.55979182	Eh
Nuclear Repulsion	1104.38988206	Eh
Electronic Energy	-2114.94967389	Eh
One Electron Energy	-3601.63343850	Eh
Two Electron Energy	1486.68376462	Eh
Potential Energy	-2014.98549910	Eh
Kinetic Energy	1004.42570727	Eh
Virial Ratio	2.00610706

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.67339	8.27629	-0.39710
y	8.90588	-10.45129	-1.54541
z	-12.39730	11.93320	-0.46410
μ [Debye]			4.22379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55979182	Eh
Dispersion correction	-0.01350538	Eh
Final Single Point Energy	-1010.46149254	Eh
Nuclear Repulsion	1104.38988206	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF78_orca
B	0.952538	-0.938077	1.444280
F	0.729922	-0.957665	0.045552
F	-0.146546	-1.604869	2.053155
F	2.118440	-1.601090	1.755547
O	0.988431	0.469986	1.832211
H	1.185333	0.573806	2.766780
H	-0.422347	1.479359	1.303003
H	-0.835733	-1.059672	-2.465088
O	-1.148994	1.970029	0.870049
H	-1.020552	1.871156	-0.523031
O	-2.303770	-1.787224	0.449139
H	-1.507028	-1.782422	1.015795
H	-1.990966	1.543097	1.150611
H	-2.699062	-2.655657	0.549165
O	-1.656483	-0.674766	-2.124929
H	-1.847432	-1.139542	-1.291894
O	2.853765	1.653669	0.096060
H	3.607627	1.062983	0.146228
H	2.225684	1.317053	0.760926
O	-3.430840	0.601402	1.356983
H	-3.178443	-0.296226	1.078048
H	-4.127471	0.877472	0.758849
O	1.487856	1.671149	-2.230573
H	1.597115	0.773763	-2.577629
H	2.047420	1.715124	-1.418638
O	-0.935657	1.746338	-1.574753
H	0.065094	1.782957	-1.854643
H	-1.280028	0.824019	-1.814242
O	1.200354	-1.208135	-2.580446
H	1.724594	-1.917801	-2.955305
H	1.255782	-1.295710	-1.616675

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	F3	1.422437
B1	F2	1.416468
B1	O5	1.460965
B1	F4	1.376881
O5	H6	0.960712
H7	O9	0.977866
H8	O15	0.968241
O9	H13	0.984836
H10	O26	1.062500
O11	H14	0.959394
O11	H12	0.977712
O15	H16	0.972844
O17	H18	0.959028
O17	H19	0.974599
O20	H22	0.958788
O20	H21	0.973265
O23	H25	0.987058
O23	H24	0.968342
O26	H28	1.013222
O26	H27	1.039799
O29	H31	0.969328
O29	H30	0.958631

Total SCF energy

	Value	Units
Total Energy	-1010.55981691	Eh
Nuclear Repulsion	1104.43334092	Eh
Electronic Energy	-2114.99315782	Eh
One Electron Energy	-3601.73130145	Eh
Two Electron Energy	1486.73814363	Eh
Potential Energy	-2014.98979409	Eh
Kinetic Energy	1004.42997718	Eh
Virial Ratio	2.00610280

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.68904	8.28639	-0.40265
y	8.92744	-10.47148	-1.54404
z	-12.40806	11.93522	-0.47284
μ [Debye]			4.23022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55981691	Eh
Dispersion correction	-0.0135037	Eh
Final Single Point Energy	-1010.46150886	Eh
Nuclear Repulsion	1104.43334092	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF78_orca
B	0.955320	-0.943765	1.444942
F	0.738774	-0.966702	0.045695
F	-0.144030	-1.610978	2.051784
F	2.122910	-1.603742	1.759267
O	0.987023	0.465039	1.830597
H	1.185100	0.571240	2.764629
H	-0.420873	1.475743	1.300222
H	-0.829518	-1.057532	-2.461157
O	-1.147173	1.968214	0.868653
H	-1.017995	1.872237	-0.524313
O	-2.305008	-1.787399	0.450723
H	-1.508941	-1.783405	1.018105
H	-1.990137	1.543186	1.149105
H	-2.701096	-2.655290	0.551583
O	-1.651025	-0.674361	-2.122923
H	-1.843124	-1.140179	-1.291131
O	2.848011	1.654045	0.095424
H	3.602396	1.065019	0.145276
H	2.220229	1.314353	0.758807
O	-3.432219	0.606241	1.356918
H	-3.181321	-0.292133	1.078648
H	-4.127158	0.884058	0.757415
O	1.485275	1.673560	-2.232192
H	1.595151	0.775761	-2.578200
H	2.042525	1.717402	-1.418572
O	-0.938383	1.749246	-1.576574
H	0.061123	1.786951	-1.860415
H	-1.280995	0.825715	-1.814357
O	1.202723	-1.206559	-2.577120
H	1.723359	-1.918767	-2.952025
H	1.258352	-1.292817	-1.613707

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	F3	1.421971
B1	F2	1.416090
B1	O5	1.460980
B1	F4	1.377547
O5	H6	0.960692
H7	O9	0.977901
H8	O15	0.967521
O9	H13	0.984830
H10	O26	1.062411
O11	H14	0.959319
O11	H12	0.977579
O15	H16	0.972505
O17	H18	0.958402
O17	H19	0.974463
O20	H22	0.958919
O20	H21	0.973375
O23	H25	0.987131
O23	H24	0.968420
O26	H28	1.013328
O26	H27	1.039711
O29	H31	0.968865
O29	H30	0.958570

Total SCF energy

	Value	Units
Total Energy	-1010.55982713	Eh
Nuclear Repulsion	1104.29583741	Eh
Electronic Energy	-2114.85566454	Eh
One Electron Energy	-3601.44293981	Eh
Two Electron Energy	1486.58727527	Eh
Potential Energy	-2014.99592201	Eh
Kinetic Energy	1004.43609489	Eh
Virial Ratio	2.00609669

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.73119	8.31644	-0.41476
y	8.98214	-10.51665	-1.53451
z	-12.41591	11.94377	-0.47213
μ [Debye]			4.21482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55982713	Eh
Dispersion correction	-0.0135021	Eh
Final Single Point Energy	-1010.46152194	Eh
Nuclear Repulsion	1104.29583741	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF78_orca
B	0.960022	-0.950791	1.446032
F	0.748866	-0.977314	0.046220
F	-0.138792	-1.620241	2.050069
F	2.129766	-1.605339	1.765479
O	0.985001	0.458772	1.829541
H	1.184311	0.567588	2.762999
H	-0.419005	1.468901	1.295479
H	-0.820262	-1.055053	-2.454987
O	-1.144420	1.965193	0.866662
H	-1.024855	1.875750	-0.527678
O	-2.306735	-1.786165	0.453596
H	-1.510529	-1.784542	1.020671
H	-1.988701	1.543950	1.148818
H	-2.703930	-2.653714	0.553708
O	-1.645205	-0.674327	-2.121569
H	-1.839590	-1.138469	-1.289480
O	2.839816	1.654074	0.094328
H	3.596596	1.067692	0.143305
H	2.213005	1.310261	0.756681
O	-3.433662	0.612662	1.356081
H	-3.185040	-0.286566	1.079175
H	-4.126483	0.892291	0.754976
O	1.482290	1.676273	-2.235182
H	1.591918	0.778187	-2.580475
H	2.039136	1.719598	-1.421126
O	-0.941588	1.752259	-1.579730
H	0.059016	1.790826	-1.859015
H	-1.280430	0.826793	-1.816120
O	1.205692	-1.204704	-2.574050
H	1.722940	-1.919433	-2.948645
H	1.260754	-1.290150	-1.610128

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	F3	1.421413
B1	F2	1.415897
B1	O5	1.461017
B1	F4	1.377962
O5	H6	0.960682
H7	O9	0.977966
H8	O15	0.967807
O9	H13	0.984819
H10	O26	1.062543
O11	H14	0.959389
O11	H12	0.977507
O15	H16	0.972412
O17	H18	0.958623
O17	H19	0.974582
O20	H22	0.958916
O20	H21	0.973191
O23	H25	0.987239
O23	H24	0.968403
O26	H28	1.013500
O26	H27	1.039565
O29	H31	0.969267
O29	H30	0.958491

Total SCF energy

	Value	Units
Total Energy	-1010.55985896	Eh
Nuclear Repulsion	1104.07087886	Eh
Electronic Energy	-2114.63073782	Eh
One Electron Energy	-3600.97853552	Eh
Two Electron Energy	1486.34779770	Eh
Potential Energy	-2014.99588930	Eh
Kinetic Energy	1004.43603034	Eh
Virial Ratio	2.00609678

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.79160	8.36349	-0.42811
y	9.04984	-10.57241	-1.52256
z	-12.42568	11.95848	-0.46719
μ [Debye]			4.19185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55985896	Eh
Dispersion correction	-0.01349967	Eh
Final Single Point Energy	-1010.46152897	Eh
Nuclear Repulsion	1104.07087886	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF78_orca
B	0.962285	-0.952367	1.446641
F	0.750484	-0.978979	0.046722
F	-0.135148	-1.624852	2.049693
F	2.133329	-1.603068	1.767673
O	0.983586	0.457314	1.830078
H	1.183494	0.566418	2.763381
H	-0.420146	1.466777	1.297385
H	-0.818175	-1.055068	-2.454160
O	-1.143666	1.964148	0.866593
H	-1.019757	1.873131	-0.527149
O	-2.307321	-1.783984	0.455414
H	-1.510034	-1.784729	1.020991
H	-1.989073	1.544639	1.147847
H	-2.704862	-2.651784	0.552971
O	-1.644394	-0.674378	-2.121282
H	-1.839476	-1.137775	-1.288707
O	2.836995	1.652893	0.094149
H	3.595149	1.067254	0.142288
H	2.211172	1.308799	0.757577
O	-3.434439	0.614754	1.354941
H	-3.186318	-0.284694	1.079246
H	-4.127110	0.893890	0.753641
O	1.481428	1.677237	-2.236115
H	1.592075	0.779476	-2.581845
H	2.037603	1.720496	-1.421583
O	-0.942369	1.752371	-1.580047
H	0.056975	1.791045	-1.864034
H	-1.281831	0.827051	-1.816445
O	1.204898	-1.204024	-2.572972
H	1.722680	-1.917865	-2.948569
H	1.262045	-1.289899	-1.608536

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	F3	1.421361
B1	F2	1.416101
B1	O5	1.461054
B1	F4	1.377613
O5	H6	0.960688
H7	O9	0.977978
H8	O15	0.968695
O9	H13	0.984787
H10	O26	1.062622
O11	H14	0.959496
O11	H12	0.977520
O15	H16	0.972612
O17	H18	0.959212
O17	H19	0.974778
O20	H22	0.958787
O20	H21	0.972923
O23	H25	0.987251
O23	H24	0.968373
O26	H28	1.013576
O26	H27	1.039631
O29	H31	0.969937
O29	H30	0.958509

Total SCF energy

	Value	Units
Total Energy	-1010.55989396	Eh
Nuclear Repulsion	1104.05387969	Eh
Electronic Energy	-2114.61377365	Eh
One Electron Energy	-3600.95029070	Eh
Two Electron Energy	1486.33651706	Eh
Potential Energy	-2014.99190854	Eh
Kinetic Energy	1004.43201458	Eh
Virial Ratio	2.00610084

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.81069	8.38499	-0.42570
y	9.06094	-10.58449	-1.52354
z	-12.43565	11.96417	-0.47148
μ [Debye]			4.19566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55989396	Eh
Dispersion correction	-0.01349981	Eh
Final Single Point Energy	-1010.46153238	Eh
Nuclear Repulsion	1104.05387969	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF78_orca
B	0.962285	-0.952367	1.446641
F	0.750484	-0.978979	0.046722
F	-0.135148	-1.624852	2.049693
F	2.133329	-1.603068	1.767673
O	0.983586	0.457314	1.830078
H	1.183494	0.566418	2.763381
H	-0.420146	1.466777	1.297385
H	-0.818175	-1.055068	-2.454160
O	-1.143666	1.964148	0.866593
H	-1.019757	1.873131	-0.527149
O	-2.307321	-1.783984	0.455414
H	-1.510034	-1.784729	1.020991
H	-1.989073	1.544639	1.147847
H	-2.704862	-2.651784	0.552971
O	-1.644394	-0.674378	-2.121282
H	-1.839476	-1.137775	-1.288707
O	2.836995	1.652893	0.094149
H	3.595149	1.067254	0.142288
H	2.211172	1.308799	0.757577
O	-3.434439	0.614754	1.354941
H	-3.186318	-0.284694	1.079246
H	-4.127110	0.893890	0.753641
O	1.481428	1.677237	-2.236115
H	1.592075	0.779476	-2.581845
H	2.037603	1.720496	-1.421583
O	-0.942369	1.752371	-1.580047
H	0.056975	1.791045	-1.864034
H	-1.281831	0.827051	-1.816445
O	1.204898	-1.204024	-2.572972
H	1.722680	-1.917865	-2.948569
H	1.262045	-1.289899	-1.608536

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	F3	1.421361
B1	F2	1.416101
B1	O5	1.461054
B1	F4	1.377613
O5	H6	0.960688
H7	O9	0.977978
H8	O15	0.968695
O9	H13	0.984787
H10	O26	1.062622
O11	H14	0.959496
O11	H12	0.977520
O15	H16	0.972612
O17	H18	0.959212
O17	H19	0.974778
O20	H22	0.958787
O20	H21	0.972923
O23	H25	0.987251
O23	H24	0.968373
O26	H28	1.013576
O26	H27	1.039631
O29	H31	0.969937
O29	H30	0.958509

Total SCF energy

	Value	Units
Total Energy	-1010.55990742	Eh
Nuclear Repulsion	1104.05387969	Eh
Electronic Energy	-2114.61378710	Eh
One Electron Energy	-3600.95106661	Eh
Two Electron Energy	1486.33727951	Eh
Potential Energy	-2014.99278770	Eh
Kinetic Energy	1004.43288028	Eh
Virial Ratio	2.00609999

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.81069	8.38505	-0.42564
y	9.06094	-10.58454	-1.52360
z	-12.43565	11.96422	-0.47143
μ [Debye]			4.19571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55990742	Eh
Dispersion correction	-0.01349981	Eh
Final Single Point Energy	-1010.46154584	Eh
Nuclear Repulsion	1104.05387969	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