/7H2O/7H2O-BF3/gas CONF23

Title:	/7H2O/7H2O-BF3/gas CONF23_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496539
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 CONF23_orca
O	0.860832	1.650193	1.258258
H	1.444216	0.845558	1.572360
H	1.179518	1.925353	0.307757
H	1.519755	-1.122672	2.030724
O	-0.620302	1.851639	-2.649313
H	-1.276400	1.328598	-2.169308
O	-1.335868	0.487079	0.903637
H	-0.080057	1.260761	1.146214
H	-0.469963	1.368324	-3.463477
H	-2.183449	0.853327	1.162868
O	2.172897	-0.404244	1.864077
H	2.612013	-0.637188	1.032592
O	0.275339	-2.322422	2.250026
H	-0.208908	-2.168809	3.064215
H	-0.396183	-2.291306	1.556105
O	1.600855	2.141802	-1.096105
H	2.148678	1.375503	-1.315300
H	0.813648	2.089319	-1.686309
O	2.554965	-0.645238	-1.000326
H	1.611099	-0.860390	-1.000964
H	2.986763	-1.297665	-1.554325
B	-1.456431	-0.511207	-0.157190
F	-1.941731	-1.719535	0.341453
F	-2.281007	-0.040753	-1.186061
F	-0.160757	-0.732647	-0.680919

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	1.042322
O1	H3	1.039580
O1	H8	1.024443
H4	O11	0.985142
O5	H6	0.966665
O5	H9	0.958675
O7	H10	0.959027
O7	B22	1.461665
O11	H12	0.968738
O13	H14	0.959685
O13	H15	0.966145
O16	H17	0.967146
O16	H18	0.985287
O19	H21	0.958658
O19	H20	0.968077
B22	F23	1.394352
B22	F25	1.414955
B22	F24	1.399939

Total SCF energy

	Value	Units
Total Energy	-857.98109944	Eh
Nuclear Repulsion	823.99465409	Eh
Electronic Energy	-1681.97575353	Eh
One Electron Energy	-2831.42267043	Eh
Two Electron Energy	1149.44691690	Eh
Potential Energy	-1710.78029677	Eh
Kinetic Energy	852.79919733	Eh
Virial Ratio	2.00607634

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.40047	-13.88765	0.51282
y	5.54393	-5.99990	-0.45598
z	2.47153	-2.86184	-0.39030
μ [Debye]			2.00663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98109944	Eh
Dispersion correction	-0.0103982	Eh
Final Single Point Energy	-857.9007475	Eh
Nuclear Repulsion	823.99465409	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF23_orca
O	0.862215	1.651072	1.258778
H	1.442607	0.844852	1.571020
H	1.181191	1.925889	0.309125
H	1.518856	-1.124574	2.031856
O	-0.622051	1.852109	-2.648016
H	-1.276009	1.324762	-2.168780
O	-1.335729	0.490627	0.900745
H	-0.079423	1.265340	1.146200
H	-0.472331	1.373299	-3.465444
H	-2.183771	0.856502	1.160756
O	2.171461	-0.405714	1.863644
H	2.609769	-0.640787	1.032554
O	0.274077	-2.328175	2.251945
H	-0.210151	-2.164130	3.063509
H	-0.395887	-2.293287	1.557047
O	1.600726	2.141759	-1.095678
H	2.145003	1.373070	-1.316125
H	0.812932	2.093414	-1.685344
O	2.556579	-0.646965	-0.998631
H	1.611360	-0.857076	-1.006176
H	2.987970	-1.297721	-1.554736
B	-1.454181	-0.511787	-0.156778
F	-1.938247	-1.720106	0.344498
F	-2.280120	-0.046610	-1.187191
F	-0.157334	-0.732380	-0.678118

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	1.041317
O1	H3	1.038803
O1	H8	1.023790
H4	O11	0.985367
O5	H6	0.967173
O5	H9	0.959095
O7	H10	0.959503
O7	B22	1.461923
O11	H12	0.968547
O13	H14	0.959179
O13	H15	0.965894
O16	H17	0.967325
O16	H18	0.985222
O19	H21	0.958558
O19	H20	0.968319
B22	F23	1.394859
B22	F25	1.415015
B22	F24	1.400113

Total SCF energy

	Value	Units
Total Energy	-857.98111780	Eh
Nuclear Repulsion	823.93461129	Eh
Electronic Energy	-1681.91572908	Eh
One Electron Energy	-2831.29503026	Eh
Two Electron Energy	1149.37930118	Eh
Potential Energy	-1710.77883443	Eh
Kinetic Energy	852.79771664	Eh
Virial Ratio	2.00607811

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.37641	-13.86903	0.50738
y	5.56908	-6.00392	-0.43484
z	2.45333	-2.85634	-0.40301
μ [Debye]			1.98348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9811178	Eh
Dispersion correction	-0.01039707	Eh
Final Single Point Energy	-857.90076141	Eh
Nuclear Repulsion	823.93461129	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF23_orca
O	0.863940	1.652400	1.259796
H	1.442539	0.845011	1.569906
H	1.182036	1.927314	0.310439
H	1.518348	-1.127489	2.030382
O	-0.624518	1.852412	-2.646206
H	-1.276719	1.320577	-2.169159
O	-1.335933	0.494953	0.897253
H	-0.078085	1.269289	1.147285
H	-0.476441	1.380433	-3.468062
H	-2.184388	0.859712	1.157871
O	2.169936	-0.407879	1.862268
H	2.607205	-0.643159	1.030664
O	0.271795	-2.331016	2.254830
H	-0.214391	-2.161051	3.063881
H	-0.396751	-2.299801	1.558421
O	1.600839	2.142520	-1.095672
H	2.145640	1.374020	-1.315774
H	0.813637	2.093672	-1.685768
O	2.556208	-0.643200	-1.003715
H	1.612888	-0.861822	-1.001612
H	2.989536	-1.296963	-1.554763
B	-1.451663	-0.512010	-0.156303
F	-1.933400	-1.720360	0.348332
F	-2.279140	-0.053121	-1.188362
F	-0.153625	-0.731061	-0.675313

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	1.040587
O1	H3	1.038288
O1	H8	1.023154
H4	O11	0.985225
O5	H6	0.967362
O5	H9	0.959238
O7	H10	0.959608
O7	B22	1.461967
O11	H12	0.968569
O13	H14	0.959077
O13	H15	0.965875
O16	H17	0.967391
O16	H18	0.985031
O19	H21	0.958558
O19	H20	0.968325
B22	F23	1.395291
B22	F25	1.415011
B22	F24	1.400158

Total SCF energy

	Value	Units
Total Energy	-857.98113436	Eh
Nuclear Repulsion	823.92279226	Eh
Electronic Energy	-1681.90392662	Eh
One Electron Energy	-2831.27600311	Eh
Two Electron Energy	1149.37207649	Eh
Potential Energy	-1710.77760090	Eh
Kinetic Energy	852.79646654	Eh
Virial Ratio	2.00607961

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.35291	-13.84565	0.50726
y	5.57546	-6.00994	-0.43448
z	2.44422	-2.84512	-0.40090
μ [Debye]			1.98001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98113436	Eh
Dispersion correction	-0.01039478	Eh
Final Single Point Energy	-857.90076539	Eh
Nuclear Repulsion	823.92279226	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF23_orca
O	0.864502	1.653089	1.259963
H	1.442729	0.845607	1.570877
H	1.183149	1.927768	0.310432
H	1.517614	-1.128350	2.029598
O	-0.625655	1.852573	-2.645910
H	-1.276807	1.319164	-2.169763
O	-1.336202	0.496078	0.896513
H	-0.077355	1.269902	1.146637
H	-0.477971	1.383162	-3.468964
H	-2.184743	0.860170	1.156661
O	2.169214	-0.408826	1.862435
H	2.607297	-0.643209	1.030921
O	0.270600	-2.330847	2.255700
H	-0.216478	-2.160918	3.064554
H	-0.397834	-2.301850	1.558802
O	1.601554	2.142831	-1.096223
H	2.146442	1.374380	-1.316036
H	0.813506	2.092406	-1.684931
O	2.556955	-0.645313	-1.001098
H	1.612658	-0.859401	-1.006343
H	2.990410	-1.295513	-1.556319
B	-1.450954	-0.512345	-0.155362
F	-1.931505	-1.720611	0.350641
F	-2.278782	-0.055650	-1.187903
F	-0.152858	-0.730917	-0.674275

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	1.040693
O1	H3	1.038554
O1	H8	1.023118
H4	O11	0.985008
O5	H6	0.967078
O5	H9	0.958945
O7	H10	0.959303
O7	B22	1.461686
O11	H12	0.968642
O13	H14	0.959357
O13	H15	0.966081
O16	H17	0.967335
O16	H18	0.984957
O19	H21	0.958600
O19	H20	0.968276
B22	F23	1.395305
B22	F25	1.414955
B22	F24	1.400004

Total SCF energy

	Value	Units
Total Energy	-857.98114732	Eh
Nuclear Repulsion	823.91612925	Eh
Electronic Energy	-1681.89727657	Eh
One Electron Energy	-2831.26583205	Eh
Two Electron Energy	1149.36855548	Eh
Potential Energy	-1710.77819205	Eh
Kinetic Energy	852.79704473	Eh
Virial Ratio	2.00607894

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.34517	-13.83841	0.50677
y	5.58450	-6.01247	-0.42798
z	2.42690	-2.83915	-0.41225
μ [Debye]			1.98509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98114732	Eh
Dispersion correction	-0.01039319	Eh
Final Single Point Energy	-857.90076877	Eh
Nuclear Repulsion	823.91612925	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF23_orca
O	0.864502	1.653089	1.259963
H	1.442729	0.845607	1.570877
H	1.183149	1.927768	0.310432
H	1.517614	-1.128350	2.029598
O	-0.625655	1.852573	-2.645910
H	-1.276807	1.319164	-2.169763
O	-1.336202	0.496078	0.896513
H	-0.077355	1.269902	1.146637
H	-0.477971	1.383162	-3.468964
H	-2.184743	0.860170	1.156661
O	2.169214	-0.408826	1.862435
H	2.607297	-0.643209	1.030921
O	0.270600	-2.330847	2.255700
H	-0.216478	-2.160918	3.064554
H	-0.397834	-2.301850	1.558802
O	1.601554	2.142831	-1.096223
H	2.146442	1.374380	-1.316036
H	0.813506	2.092406	-1.684931
O	2.556955	-0.645313	-1.001098
H	1.612658	-0.859401	-1.006343
H	2.990410	-1.295513	-1.556319
B	-1.450954	-0.512345	-0.155362
F	-1.931505	-1.720611	0.350641
F	-2.278782	-0.055650	-1.187903
F	-0.152858	-0.730917	-0.674275

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	1.040693
O1	H3	1.038554
O1	H8	1.023118
H4	O11	0.985008
O5	H6	0.967078
O5	H9	0.958945
O7	H10	0.959303
O7	B22	1.461686
O11	H12	0.968642
O13	H14	0.959357
O13	H15	0.966081
O16	H17	0.967335
O16	H18	0.984957
O19	H21	0.958600
O19	H20	0.968276
B22	F23	1.395305
B22	F25	1.414955
B22	F24	1.400004

Total SCF energy

	Value	Units
Total Energy	-857.98115307	Eh
Nuclear Repulsion	823.91612925	Eh
Electronic Energy	-1681.89728232	Eh
One Electron Energy	-2831.26605886	Eh
Two Electron Energy	1149.36877654	Eh
Potential Energy	-1710.77858071	Eh
Kinetic Energy	852.79742764	Eh
Virial Ratio	2.00607850

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.34517	-13.83838	0.50679
y	5.58450	-6.01250	-0.42801
z	2.42690	-2.83909	-0.41219
μ [Debye]			1.98509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98115307	Eh
Dispersion correction	-0.01039319	Eh
Final Single Point Energy	-857.90077452	Eh
Nuclear Repulsion	823.91612925	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