/5H2O/5H2O-BF3/gas CONF25

Title:	/5H2O/5H2O-BF3/gas CONF25_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495535
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10BF3O5
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]

19
/5H2O/5H2O-BF3/gas CONF25_orca
H	2.044780	-0.062406	0.146882
O	0.372171	1.975691	1.569764
H	-0.427670	2.212104	1.014816
O	-3.236596	0.266032	0.874817
H	-2.523923	-0.387101	0.903861
H	0.073519	1.926150	2.480356
H	-3.873281	-0.077665	0.246585
O	1.214823	-0.188223	0.680899
H	0.885458	0.716778	1.077737
O	-1.704814	2.342403	0.030990
H	-2.364374	1.683745	0.340488
H	-1.393090	1.986571	-0.805989
O	3.200167	-0.140469	-1.060572
H	3.206521	-1.084036	-1.249436
H	2.806006	0.264375	-1.838437
B	0.183271	-0.980750	-0.132017
F	-0.865701	-1.266222	0.734173
F	-0.248540	-0.187069	-1.188513
F	0.820280	-2.112179	-0.577279

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.994903
O2	H6	0.959596
O2	H3	1.001800
O4	H5	0.967124
O4	H7	0.958212
O8	B16	1.533959
O8	H9	1.041628
O10	H11	0.982160
O10	H12	0.961417
O13	H15	0.961424
O13	H14	0.962304
B16	F19	1.372651
B16	F17	1.390008
B16	F18	1.390171

Total SCF energy

	Value	Units
Total Energy	-705.40019918	Eh
Nuclear Repulsion	562.02228875	Eh
Electronic Energy	-1267.42248793	Eh
One Electron Energy	-2098.11611751	Eh
Two Electron Energy	830.69362959	Eh
Potential Energy	-1406.60332487	Eh
Kinetic Energy	701.20312570	Eh
Virial Ratio	2.00598553

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.05085	1.27421	0.22336
y	10.95586	-10.62043	0.33543
z	2.70372	-3.21257	-0.50886
μ [Debye]			1.64990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40019918	Eh
Dispersion correction	-0.00680303	Eh
Final Single Point Energy	-705.34094875	Eh
Nuclear Repulsion	562.02228875	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF25_orca
H	2.046457	-0.061974	0.148319
O	0.371243	1.975886	1.571633
H	-0.431047	2.209897	1.019498
O	-3.238732	0.268109	0.872288
H	-2.524957	-0.383395	0.906766
H	0.074356	1.923988	2.483356
H	-3.872144	-0.078961	0.241412
O	1.216457	-0.187878	0.682366
H	0.885866	0.717414	1.079219
O	-1.702877	2.342903	0.029454
H	-2.362352	1.684991	0.341566
H	-1.393065	1.985824	-0.807592
O	3.196899	-0.137220	-1.064730
H	3.202271	-1.081810	-1.251165
H	2.801963	0.265964	-1.843168
B	0.186160	-0.982787	-0.130486
F	-0.866070	-1.263110	0.732840
F	-0.239610	-0.192244	-1.191709
F	0.818162	-2.117848	-0.570704

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.994966
O2	H6	0.960247
O2	H3	1.001640
O4	H5	0.967017
O4	H7	0.958996
O8	B16	1.534314
O8	H9	1.042275
O10	H11	0.982430
O10	H12	0.961319
O13	H15	0.961508
O13	H14	0.962828
B16	F19	1.371708
B16	F17	1.389641
B16	F18	1.390120

Total SCF energy

	Value	Units
Total Energy	-705.40014098	Eh
Nuclear Repulsion	561.93654736	Eh
Electronic Energy	-1267.33668834	Eh
One Electron Energy	-2097.94630779	Eh
Two Electron Energy	830.60961944	Eh
Potential Energy	-1406.59992074	Eh
Kinetic Energy	701.19977976	Eh
Virial Ratio	2.00599025

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.06908	1.29026	0.22118
y	10.97025	-10.63619	0.33406
z	2.70266	-3.20341	-0.50074
μ [Debye]			1.63005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40014098	Eh
Dispersion correction	-0.00680054	Eh
Final Single Point Energy	-705.34094796	Eh
Nuclear Repulsion	561.93654736	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF25_orca
H	2.046675	-0.057961	0.148426
O	0.371300	1.974165	1.576054
H	-0.426175	2.211208	1.018222
O	-3.241528	0.269690	0.871532
H	-2.526727	-0.380219	0.910014
H	0.067879	1.920376	2.485905
H	-3.870053	-0.078883	0.235962
O	1.218870	-0.188044	0.684888
H	0.885552	0.716016	1.083756
O	-1.700589	2.341178	0.031158
H	-2.363258	1.684201	0.338519
H	-1.391168	1.987764	-0.807576
O	3.192816	-0.134919	-1.070373
H	3.196805	-1.079743	-1.256799
H	2.794129	0.268386	-1.846958
B	0.189902	-0.985041	-0.128524
F	-0.866906	-1.258023	0.731227
F	-0.226207	-0.197661	-1.196162
F	0.817632	-2.124715	-0.560067

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.994974
O2	H6	0.960618
O2	H3	1.001665
O4	H5	0.966852
O4	H7	0.959425
O8	B16	1.534802
O8	H9	1.042843
O10	H11	0.982456
O10	H12	0.961310
O13	H15	0.961608
O13	H14	0.963049
B16	F19	1.370814
B16	F17	1.389437
B16	F18	1.390311

Total SCF energy

	Value	Units
Total Energy	-705.40006168	Eh
Nuclear Repulsion	561.87412233	Eh
Electronic Energy	-1267.27418401	Eh
One Electron Energy	-2097.82227941	Eh
Two Electron Energy	830.54809540	Eh
Potential Energy	-1406.59869243	Eh
Kinetic Energy	701.19863075	Eh
Virial Ratio	2.00599178

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.10424	1.31238	0.20814
y	10.99279	-10.64951	0.34328
z	2.68371	-3.19113	-0.50743
μ [Debye]			1.64462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40006168	Eh
Dispersion correction	-0.00679878	Eh
Final Single Point Energy	-705.34092116	Eh
Nuclear Repulsion	561.87412233	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF25_orca
H	2.046243	-0.054966	0.149147
O	0.370479	1.971603	1.579117
H	-0.427247	2.207570	1.021171
O	-3.243130	0.272165	0.870048
H	-2.528313	-0.377488	0.912218
H	0.066869	1.918361	2.488435
H	-3.868513	-0.078545	0.233374
O	1.220675	-0.188946	0.687905
H	0.885827	0.714274	1.087564
O	-1.697663	2.339573	0.028800
H	-2.361747	1.684066	0.336082
H	-1.387422	1.985406	-0.809325
O	3.188830	-0.132109	-1.075518
H	3.193734	-1.076526	-1.262123
H	2.783215	0.270129	-1.849082
B	0.192291	-0.985752	-0.127319
F	-0.869752	-1.251370	0.728648
F	-0.214101	-0.199902	-1.200367
F	0.818648	-2.129748	-0.549544

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.994874
O2	H6	0.960142
O2	H3	1.001674
O4	H5	0.966846
O4	H7	0.958882
O8	B16	1.535273
O8	H9	1.042908
O10	H11	0.982405
O10	H12	0.961321
O13	H15	0.961624
O13	H14	0.962688
B16	F19	1.370884
B16	F17	1.389665
B16	F18	1.390736

Total SCF energy

	Value	Units
Total Energy	-705.40002800	Eh
Nuclear Repulsion	561.90619529	Eh
Electronic Energy	-1267.30622329	Eh
One Electron Energy	-2097.87786601	Eh
Two Electron Energy	830.57164272	Eh
Potential Energy	-1406.60060875	Eh
Kinetic Energy	701.20058075	Eh
Virial Ratio	2.00598894

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.13279	1.32929	0.19650
y	10.99554	-10.65279	0.34274
z	2.67607	-3.18022	-0.50416
μ [Debye]			1.62805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.400028	Eh
Dispersion correction	-0.00680115	Eh
Final Single Point Energy	-705.34089232	Eh
Nuclear Repulsion	561.90619529	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF25_orca
H	2.046698	-0.056323	0.153123
O	0.370377	1.968920	1.580983
H	-0.425500	2.205495	1.020615
O	-3.243560	0.274355	0.870532
H	-2.528382	-0.374948	0.913086
H	0.065024	1.918919	2.489657
H	-3.868411	-0.077605	0.234516
O	1.221648	-0.191876	0.691944
H	0.886886	0.711283	1.091412
O	-1.694102	2.337050	0.025446
H	-2.359448	1.683260	0.333417
H	-1.382206	1.980711	-0.811143
O	3.184026	-0.125566	-1.079427
H	3.194559	-1.070256	-1.263660
H	2.769521	0.271495	-1.850963
B	0.193639	-0.986257	-0.127038
F	-0.874356	-1.246654	0.723570
F	-0.205314	-0.200266	-1.203004
F	0.817821	-2.133944	-0.543845

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.994691
O2	H6	0.959911
O2	H3	1.001699
O4	H5	0.966894
O4	H7	0.958557
O8	B16	1.535765
O8	H9	1.042754
O10	H11	0.982330
O10	H12	0.961321
O13	H15	0.961634
O13	H14	0.962545
B16	F19	1.371319
B16	F17	1.389947
B16	F18	1.390916

Total SCF energy

	Value	Units
Total Energy	-705.40001727	Eh
Nuclear Repulsion	561.98581706	Eh
Electronic Energy	-1267.38583433	Eh
One Electron Energy	-2098.02717242	Eh
Two Electron Energy	830.64133809	Eh
Potential Energy	-1406.59877168	Eh
Kinetic Energy	701.19875441	Eh
Virial Ratio	2.00599154

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.14290	1.33684	0.19393
y	10.99529	-10.65543	0.33986
z	2.68190	-3.17937	-0.49747
μ [Debye]			1.60877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40001727	Eh
Dispersion correction	-0.00680504	Eh
Final Single Point Energy	-705.34086469	Eh
Nuclear Repulsion	561.98581706	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF25_orca
H	2.044635	-0.057329	0.155788
O	0.371192	1.968228	1.579903
H	-0.424369	2.204356	1.019010
O	-3.240936	0.275498	0.873029
H	-2.526016	-0.374463	0.912304
H	0.066487	1.923450	2.489060
H	-3.869336	-0.076012	0.240263
O	1.219856	-0.195108	0.694285
H	0.885000	0.707374	1.094607
O	-1.690941	2.334983	0.021036
H	-2.356973	1.682746	0.330748
H	-1.377798	1.975263	-0.813658
O	3.181563	-0.121416	-1.077981
H	3.199567	-1.065865	-1.262839
H	2.761522	0.272573	-1.848095
B	0.192228	-0.986570	-0.128217
F	-0.877288	-1.249747	0.719651
F	-0.206665	-0.197327	-1.201457
F	0.817226	-2.132874	-0.548276

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.994597
O2	H6	0.959905
O2	H3	1.001636
O4	H5	0.967007
O4	H7	0.958561
O8	B16	1.535884
O8	H9	1.042526
O10	H11	0.982310
O10	H12	0.961338
O13	H15	0.961633
O13	H14	0.962539
B16	F19	1.371526
B16	F17	1.389966
B16	F18	1.390634

Total SCF energy

	Value	Units
Total Energy	-705.40008193	Eh
Nuclear Repulsion	562.14054988	Eh
Electronic Energy	-1267.54063181	Eh
One Electron Energy	-2098.33283951	Eh
Two Electron Energy	830.79220770	Eh
Potential Energy	-1406.59930307	Eh
Kinetic Energy	701.19922113	Eh
Virial Ratio	2.00599097

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.13106	1.32715	0.19608
y	10.99462	-10.65714	0.33747
z	2.70037	-3.19053	-0.49016
μ [Debye]			1.59263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40008193	Eh
Dispersion correction	-0.00680975	Eh
Final Single Point Energy	-705.34086719	Eh
Nuclear Repulsion	562.14054988	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF25_orca
H	2.044635	-0.057329	0.155788
O	0.371192	1.968228	1.579903
H	-0.424369	2.204356	1.019010
O	-3.240936	0.275498	0.873029
H	-2.526016	-0.374463	0.912304
H	0.066487	1.923450	2.489060
H	-3.869336	-0.076012	0.240263
O	1.219856	-0.195108	0.694285
H	0.885000	0.707374	1.094607
O	-1.690941	2.334983	0.021036
H	-2.356973	1.682746	0.330748
H	-1.377798	1.975263	-0.813658
O	3.181563	-0.121416	-1.077981
H	3.199567	-1.065865	-1.262839
H	2.761522	0.272573	-1.848095
B	0.192228	-0.986570	-0.128217
F	-0.877288	-1.249747	0.719651
F	-0.206665	-0.197327	-1.201457
F	0.817226	-2.132874	-0.548276

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.994597
O2	H6	0.959905
O2	H3	1.001636
O4	H5	0.967007
O4	H7	0.958561
O8	B16	1.535884
O8	H9	1.042526
O10	H11	0.982310
O10	H12	0.961338
O13	H15	0.961633
O13	H14	0.962539
B16	F19	1.371526
B16	F17	1.389966
B16	F18	1.390634

Total SCF energy

	Value	Units
Total Energy	-705.40008546	Eh
Nuclear Repulsion	562.14054988	Eh
Electronic Energy	-1267.54063533	Eh
One Electron Energy	-2098.33297346	Eh
Two Electron Energy	830.79233813	Eh
Potential Energy	-1406.59954388	Eh
Kinetic Energy	701.19945842	Eh
Virial Ratio	2.00599063

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.13106	1.32720	0.19614
y	10.99462	-10.65719	0.33743
z	2.70037	-3.19057	-0.49020
μ [Debye]			1.59269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40008546	Eh
Dispersion correction	-0.00680975	Eh
Final Single Point Energy	-705.34087072	Eh
Nuclear Repulsion	562.14054988	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