/7H2O/7H2O-BF3/gas CONF98

Title:	/7H2O/7H2O-BF3/gas CONF98_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496615
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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]

25
/7H2O/7H2O-BF3/gas CONF98_orca
O	0.306931	1.653642	1.613384
H	1.212253	1.119600	1.648043
H	0.361708	2.387971	0.893581
H	1.976654	-0.673422	1.856629
O	-0.411175	2.339232	-2.446621
H	0.306183	1.866026	-2.874498
O	-1.218962	-0.203366	0.822156
H	-0.391374	0.965883	1.323029
H	-1.031479	1.640343	-2.177595
H	-2.147179	-0.221169	1.067553
O	2.344956	0.230747	1.625091
H	2.640636	0.155345	0.713117
O	1.140025	-2.034499	2.124490
H	0.224130	-1.744523	2.174428
H	1.148828	-2.639286	1.350610
O	0.448777	3.388165	-0.198959
H	-0.019142	4.212571	-0.051216
H	0.136085	3.028069	-1.073487
O	0.889875	-3.513792	-0.165826
H	0.031058	-3.163468	-0.439806
H	1.498050	-3.192770	-0.835129
B	-1.022232	-0.566779	-0.590237
F	-1.363923	-1.905879	-0.812628
F	-1.839866	0.241407	-1.418356
F	0.319507	-0.349908	-0.896763

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.051670
O1	H3	1.029736
O1	H8	1.022227
H4	O11	1.003383
O5	H6	0.960003
O5	H9	0.972419
O7	H10	0.960273
O7	B22	1.471606
O11	H12	0.961670
O13	H15	0.982209
O13	H14	0.962000
O16	H18	0.996115
O16	H17	0.959386
O19	H21	0.959635
O19	H20	0.967139
B22	F24	1.416853
B22	F23	1.399785
B22	F25	1.393289

Total SCF energy

	Value	Units
Total Energy	-857.97886963	Eh
Nuclear Repulsion	811.61682174	Eh
Electronic Energy	-1669.59569137	Eh
One Electron Energy	-2806.57447475	Eh
Two Electron Energy	1136.97878338	Eh
Potential Energy	-1710.78171936	Eh
Kinetic Energy	852.80284973	Eh
Virial Ratio	2.00606942

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.26830	-9.18678	0.08151
y	6.37589	-5.08842	1.28746
z	7.15966	-7.47287	-0.31321
μ [Debye]			3.37428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97886963	Eh
Dispersion correction	-0.00997395	Eh
Final Single Point Energy	-857.90116803	Eh
Nuclear Repulsion	811.61682174	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF98_orca
O	0.307177	1.653936	1.613438
H	1.212807	1.120780	1.645852
H	0.359925	2.388110	0.893247
H	1.975512	-0.673273	1.857889
O	-0.413857	2.340427	-2.446812
H	0.303378	1.868450	-2.876536
O	-1.218654	-0.203712	0.821837
H	-0.390832	0.965618	1.324300
H	-1.032782	1.640705	-2.177523
H	-2.146769	-0.223140	1.069012
O	2.344634	0.230630	1.626883
H	2.643070	0.154606	0.716252
O	1.139313	-2.034720	2.124731
H	0.223127	-1.745631	2.176602
H	1.147745	-2.640540	1.351963
O	0.450449	3.387947	-0.199847
H	-0.016783	4.212603	-0.052319
H	0.138642	3.028898	-1.074937
O	0.891110	-3.513273	-0.166355
H	0.031503	-3.165111	-0.440918
H	1.497824	-3.191350	-0.836097
B	-1.022544	-0.566781	-0.590771
F	-1.362907	-1.906331	-0.813056
F	-1.840278	0.240655	-1.418362
F	0.319513	-0.349368	-0.897476

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.051414
O1	H3	1.029791
O1	H8	1.022056
H4	O11	1.003322
O5	H6	0.960131
O5	H9	0.972212
O7	H10	0.960661
O7	B22	1.471645
O11	H12	0.961297
O13	H15	0.981967
O13	H14	0.962112
O16	H18	0.995953
O16	H17	0.959233
O19	H21	0.959318
O19	H20	0.967226
B22	F24	1.416174
B22	F23	1.399876
B22	F25	1.393719

Total SCF energy

	Value	Units
Total Energy	-857.97883976	Eh
Nuclear Repulsion	811.54569391	Eh
Electronic Energy	-1669.52453368	Eh
One Electron Energy	-2806.44102176	Eh
Two Electron Energy	1136.91648808	Eh
Potential Energy	-1710.78264044	Eh
Kinetic Energy	852.80380068	Eh
Virial Ratio	2.00606826

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.26772	-9.18657	0.08115
y	6.37587	-5.08819	1.28768
z	7.16373	-7.47549	-0.31176
μ [Debye]			3.37389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97883976	Eh
Dispersion correction	-0.00997044	Eh
Final Single Point Energy	-857.9011735	Eh
Nuclear Repulsion	811.54569391	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF98_orca
O	0.307061	1.655152	1.612805
H	1.211261	1.120747	1.650304
H	0.364746	2.387702	0.891263
H	1.973058	-0.673791	1.861240
O	-0.420635	2.343501	-2.449011
H	0.295712	1.873514	-2.882745
O	-1.218072	-0.204834	0.821076
H	-0.390027	0.967450	1.321604
H	-1.036667	1.642493	-2.177617
H	-2.145559	-0.228298	1.072473
O	2.343283	0.229998	1.631985
H	2.647616	0.153638	0.723892
O	1.137593	-2.036458	2.126309
H	0.221151	-1.748230	2.180211
H	1.147536	-2.640578	1.352790
O	0.454984	3.387208	-0.203604
H	-0.008960	4.212992	-0.053366
H	0.138180	3.031035	-1.077617
O	0.893546	-3.514019	-0.167955
H	0.032824	-3.167823	-0.441892
H	1.497644	-3.187114	-0.837081
B	-1.023331	-0.567068	-0.592058
F	-1.360952	-1.907565	-0.814434
F	-1.841138	0.238671	-1.418396
F	0.319469	-0.348211	-0.899161

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.050986
O1	H3	1.029845
O1	H8	1.021599
H4	O11	1.003224
O5	H6	0.960295
O5	H9	0.971886
O7	H10	0.961240
O7	B22	1.471763
O11	H12	0.960772
O13	H15	0.981525
O13	H14	0.962209
O16	H18	0.995551
O16	H17	0.959028
O19	H21	0.958922
O19	H20	0.967334
B22	F24	1.414517
B22	F23	1.400133
B22	F25	1.394748

Total SCF energy

	Value	Units
Total Energy	-857.97876142	Eh
Nuclear Repulsion	811.28868248	Eh
Electronic Energy	-1669.26744391	Eh
One Electron Energy	-2805.93612377	Eh
Two Electron Energy	1136.66867987	Eh
Potential Energy	-1710.78354820	Eh
Kinetic Energy	852.80478678	Eh
Virial Ratio	2.00606701

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.27057	-9.18677	0.08380
y	6.38333	-5.08673	1.29660
z	7.17893	-7.48120	-0.30227
μ [Debye]			3.39076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97876142	Eh
Dispersion correction	-0.00996216	Eh
Final Single Point Energy	-857.90117974	Eh
Nuclear Repulsion	811.28868248	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF98_orca
O	0.307250	1.655211	1.611783
H	1.211622	1.121054	1.648135
H	0.363422	2.386788	0.889374
H	1.972148	-0.674890	1.864386
O	-0.424237	2.345896	-2.450399
H	0.290430	1.876106	-2.886805
O	-1.218061	-0.205398	0.821000
H	-0.390167	0.967033	1.322700
H	-1.039896	1.644809	-2.177975
H	-2.144889	-0.230166	1.072957
O	2.342946	0.228977	1.636446
H	2.650848	0.152817	0.729187
O	1.136556	-2.038003	2.127716
H	0.220440	-1.749046	2.179395
H	1.148192	-2.640406	1.352775
O	0.457983	3.386387	-0.205176
H	-0.003885	4.213460	-0.054466
H	0.138622	3.030529	-1.078417
O	0.894647	-3.514322	-0.168852
H	0.033719	-3.167458	-0.441003
H	1.498440	-3.184050	-0.837161
B	-1.023319	-0.567410	-0.592225
F	-1.360870	-1.907955	-0.814884
F	-1.841150	0.238097	-1.418348
F	0.319533	-0.347965	-0.899118

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.050968
O1	H3	1.029677
O1	H8	1.021542
H4	O11	1.003207
O5	H6	0.960157
O5	H9	0.971995
O7	H10	0.960784
O7	B22	1.471796
O11	H12	0.961105
O13	H15	0.981610
O13	H14	0.961996
O16	H18	0.995578
O16	H17	0.959211
O19	H21	0.959314
O19	H20	0.967253
B22	F24	1.414273
B22	F23	1.400207
B22	F25	1.394844

Total SCF energy

	Value	Units
Total Energy	-857.97873188	Eh
Nuclear Repulsion	811.14948371	Eh
Electronic Energy	-1669.12821559	Eh
One Electron Energy	-2805.65507972	Eh
Two Electron Energy	1136.52686413	Eh
Potential Energy	-1710.78355144	Eh
Kinetic Energy	852.80481956	Eh
Virial Ratio	2.00606694

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.27130	-9.18627	0.08503
y	6.38905	-5.08626	1.30279
z	7.17876	-7.48238	-0.30362
μ [Debye]			3.40704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97873188	Eh
Dispersion correction	-0.00995923	Eh
Final Single Point Energy	-857.90118431	Eh
Nuclear Repulsion	811.14948371	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF98_orca
O	0.307250	1.655211	1.611783
H	1.211622	1.121054	1.648135
H	0.363422	2.386788	0.889374
H	1.972148	-0.674890	1.864386
O	-0.424237	2.345896	-2.450399
H	0.290430	1.876106	-2.886805
O	-1.218061	-0.205398	0.821000
H	-0.390167	0.967033	1.322700
H	-1.039896	1.644809	-2.177975
H	-2.144889	-0.230166	1.072957
O	2.342946	0.228977	1.636446
H	2.650848	0.152817	0.729187
O	1.136556	-2.038003	2.127716
H	0.220440	-1.749046	2.179395
H	1.148192	-2.640406	1.352775
O	0.457983	3.386387	-0.205176
H	-0.003885	4.213460	-0.054466
H	0.138622	3.030529	-1.078417
O	0.894647	-3.514322	-0.168852
H	0.033719	-3.167458	-0.441003
H	1.498440	-3.184050	-0.837161
B	-1.023319	-0.567410	-0.592225
F	-1.360870	-1.907955	-0.814884
F	-1.841150	0.238097	-1.418348
F	0.319533	-0.347965	-0.899118

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.050968
O1	H3	1.029677
O1	H8	1.021542
H4	O11	1.003207
O5	H6	0.960157
O5	H9	0.971995
O7	H10	0.960784
O7	B22	1.471796
O11	H12	0.961105
O13	H15	0.981610
O13	H14	0.961996
O16	H18	0.995578
O16	H17	0.959211
O19	H21	0.959314
O19	H20	0.967253
B22	F24	1.414273
B22	F23	1.400207
B22	F25	1.394844

Total SCF energy

	Value	Units
Total Energy	-857.97872389	Eh
Nuclear Repulsion	811.14948371	Eh
Electronic Energy	-1669.12820760	Eh
One Electron Energy	-2805.65467857	Eh
Two Electron Energy	1136.52647097	Eh
Potential Energy	-1710.78305186	Eh
Kinetic Energy	852.80432797	Eh
Virial Ratio	2.00606751

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.27130	-9.18621	0.08510
y	6.38905	-5.08628	1.30278
z	7.17876	-7.48237	-0.30360
μ [Debye]			3.40700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97872389	Eh
Dispersion correction	-0.00995923	Eh
Final Single Point Energy	-857.90117632	Eh
Nuclear Repulsion	811.14948371	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