/7H2O/7H2O-BF3/gas CONF17

Title:	/7H2O/7H2O-BF3/gas CONF17_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496523
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF17_orca
O	0.945054	0.752345	1.797115
H	1.475544	-0.141213	1.822068
H	1.326030	1.384964	1.045183
H	2.159354	-1.798768	0.879337
O	1.494462	0.141407	-2.035711
H	0.530968	0.082216	-1.894494
O	-1.457999	0.484448	0.919621
H	-0.019475	0.579193	1.543978
H	1.631256	0.212898	-2.982594
H	-2.168041	0.421344	1.564035
O	2.248977	-1.375039	1.779287
H	1.987955	-2.035230	2.425029
O	-0.921768	3.034679	-0.445275
H	-1.304686	2.301001	0.059010
H	-1.257783	2.906967	-1.335098
O	1.648679	2.208448	-0.088445
H	1.805558	1.611890	-0.840697
H	0.801830	2.669260	-0.291080
O	1.814489	-2.336389	-0.617635
H	1.919424	-1.571499	-1.205573
H	0.858923	-2.461487	-0.569372
B	-1.642047	-0.518252	-0.157762
F	-1.085951	0.053492	-1.338278
F	-0.918527	-1.681332	0.142738
F	-2.972547	-0.793526	-0.344410

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	H3	1.053922
O1	H2	1.039465
O1	H8	1.012115
H4	O11	0.998743
O5	H9	0.959381
O5	H6	0.975585
O7	B22	1.483252
O7	H10	0.960943
O11	H12	0.959670
O13	H15	0.959688
O13	H14	0.969130
O16	H17	0.972818
O16	H18	0.985171
O19	H21	0.964928
O19	H20	0.970432
B22	F24	1.402333
B22	F23	1.424694
B22	F25	1.371438

Total SCF energy

	Value	Units
Total Energy	-857.98466384	Eh
Nuclear Repulsion	824.39798595	Eh
Electronic Energy	-1682.38264979	Eh
One Electron Energy	-2831.85909758	Eh
Two Electron Energy	1149.47644780	Eh
Potential Energy	-1710.77424615	Eh
Kinetic Energy	852.78958231	Eh
Virial Ratio	2.00609187

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.58947	-15.14741	0.44207
y	6.62524	-6.47076	0.15449
z	2.26183	-2.53866	-0.27683
μ [Debye]			1.38271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98466384	Eh
Dispersion correction	-0.01051679	Eh
Final Single Point Energy	-857.9029232	Eh
Nuclear Repulsion	824.39798595	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF17_orca
O	0.944991	0.752778	1.796796
H	1.475418	-0.140716	1.822315
H	1.326084	1.384876	1.044552
H	2.159378	-1.798818	0.879375
O	1.494618	0.140776	-2.035152
H	0.530938	0.084043	-1.894286
O	-1.457924	0.483975	0.920104
H	-0.019544	0.579326	1.543609
H	1.631727	0.212446	-2.981993
H	-2.167656	0.420179	1.564768
O	2.248186	-1.375185	1.779376
H	1.987223	-2.035504	2.424969
O	-0.921988	3.035276	-0.445307
H	-1.304740	2.301763	0.059266
H	-1.257643	2.906738	-1.335100
O	1.648533	2.208931	-0.088864
H	1.805911	1.612457	-0.841111
H	0.801630	2.669499	-0.291705
O	1.814092	-2.336672	-0.617575
H	1.919750	-1.572293	-1.206050
H	0.858539	-2.461482	-0.570130
B	-1.641827	-0.518491	-0.157529
F	-1.085452	0.053337	-1.337822
F	-0.918379	-1.681613	0.142917
F	-2.972184	-0.793806	-0.344449

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	H3	1.053874
O1	H2	1.039392
O1	H8	1.012184
H4	O11	0.998676
O5	H9	0.959397
O5	H6	0.975572
O7	B22	1.483257
O7	H10	0.960927
O11	H12	0.959642
O13	H15	0.959645
O13	H14	0.969089
O16	H17	0.972844
O16	H18	0.985146
O19	H21	0.964837
O19	H20	0.970434
B22	F24	1.402319
B22	F23	1.424652
B22	F25	1.371345

Total SCF energy

	Value	Units
Total Energy	-857.98466832	Eh
Nuclear Repulsion	824.41132448	Eh
Electronic Energy	-1682.39599280	Eh
One Electron Energy	-2831.88695236	Eh
Two Electron Energy	1149.49095956	Eh
Potential Energy	-1710.77527497	Eh
Kinetic Energy	852.79060664	Eh
Virial Ratio	2.00609066

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.58852	-15.14531	0.44321
y	6.62778	-6.47191	0.15587
z	2.25897	-2.53731	-0.27833
μ [Debye]			1.38803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98466832	Eh
Dispersion correction	-0.01051671	Eh
Final Single Point Energy	-857.90293304	Eh
Nuclear Repulsion	824.41132448	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF17_orca
O	0.944959	0.753035	1.796506
H	1.475040	-0.140556	1.821829
H	1.326035	1.385243	1.044432
H	2.158598	-1.799486	0.879426
O	1.494963	0.141637	-2.034938
H	0.531499	0.082337	-1.893610
O	-1.457750	0.483587	0.920491
H	-0.019731	0.579700	1.543434
H	1.631415	0.212280	-2.981962
H	-2.167295	0.419339	1.565302
O	2.247604	-1.375442	1.779132
H	1.986850	-2.035409	2.425138
O	-0.921864	3.035573	-0.445419
H	-1.305023	2.302405	0.059258
H	-1.257860	2.907149	-1.335070
O	1.648631	2.209437	-0.089065
H	1.806132	1.612994	-0.841317
H	0.801760	2.670025	-0.291870
O	1.814154	-2.336873	-0.618095
H	1.919474	-1.572044	-1.206034
H	0.858706	-2.461861	-0.570442
B	-1.641582	-0.518693	-0.157340
F	-1.084741	0.053193	-1.337360
F	-0.918445	-1.681978	0.143148
F	-2.971845	-0.793771	-0.344605

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	H3	1.053813
O1	H2	1.039294
O1	H8	1.012283
H4	O11	0.998602
O5	H9	0.959408
O5	H6	0.975578
O7	B22	1.483266
O7	H10	0.960918
O11	H12	0.959621
O13	H15	0.959617
O13	H14	0.969043
O16	H17	0.972848
O16	H18	0.985120
O19	H21	0.964766
O19	H20	0.970427
B22	F24	1.402302
B22	F23	1.424631
B22	F25	1.371253

Total SCF energy

	Value	Units
Total Energy	-857.98464791	Eh
Nuclear Repulsion	824.41523025	Eh
Electronic Energy	-1682.39987816	Eh
One Electron Energy	-2831.89426262	Eh
Two Electron Energy	1149.49438446	Eh
Potential Energy	-1710.77573300	Eh
Kinetic Energy	852.79108509	Eh
Virial Ratio	2.00609008

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.58495	-15.14423	0.44072
y	6.62774	-6.47333	0.15440
z	2.25835	-2.53570	-0.27735
μ [Debye]			1.38055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98464791	Eh
Dispersion correction	-0.01051653	Eh
Final Single Point Energy	-857.90292022	Eh
Nuclear Repulsion	824.41523025	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF17_orca
O	0.944895	0.753123	1.796386
H	1.474903	-0.140464	1.821263
H	1.325831	1.385992	1.044832
H	2.158341	-1.799201	0.879181
O	1.495158	0.140764	-2.035001
H	0.531596	0.082774	-1.893565
O	-1.457583	0.483475	0.920585
H	-0.019858	0.579793	1.543252
H	1.631582	0.213146	-2.981885
H	-2.167016	0.419135	1.565538
O	2.247538	-1.375530	1.779049
H	1.986052	-2.035524	2.424757
O	-0.921920	3.035755	-0.445535
H	-1.305078	2.302539	0.059048
H	-1.258005	2.907524	-1.335225
O	1.648859	2.209387	-0.089247
H	1.805538	1.612614	-0.841366
H	0.802061	2.670343	-0.291540
O	1.814330	-2.337471	-0.618339
H	1.919385	-1.572356	-1.205945
H	0.858805	-2.462152	-0.569852
B	-1.641347	-0.518912	-0.157162
F	-1.084660	0.053256	-1.337144
F	-0.918098	-1.682166	0.143235
F	-2.971631	-0.794026	-0.344347

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	H3	1.053788
O1	H2	1.039243
O1	H8	1.012358
H4	O11	0.998607
O5	H9	0.959396
O5	H6	0.975612
O7	B22	1.483269
O7	H10	0.960937
O11	H12	0.959638
O13	H15	0.959659
O13	H14	0.969030
O16	H17	0.972815
O16	H18	0.985124
O19	H21	0.964844
O19	H20	0.970422
B22	F24	1.402315
B22	F23	1.424652
B22	F25	1.371270

Total SCF energy

	Value	Units
Total Energy	-857.98464091	Eh
Nuclear Repulsion	824.40480150	Eh
Electronic Energy	-1682.38944241	Eh
One Electron Energy	-2831.87116686	Eh
Two Electron Energy	1149.48172445	Eh
Potential Energy	-1710.77511658	Eh
Kinetic Energy	852.79047567	Eh
Virial Ratio	2.00609079

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.58169	-15.14353	0.43816
y	6.63169	-6.47313	0.15856
z	2.25761	-2.53429	-0.27668
μ [Debye]			1.37746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98464091	Eh
Dispersion correction	-0.01051659	Eh
Final Single Point Energy	-857.90291393	Eh
Nuclear Repulsion	824.4048015	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF17_orca
O	0.944854	0.753319	1.796229
H	1.474798	-0.140250	1.821577
H	1.325959	1.385638	1.044363
H	2.158226	-1.799107	0.879163
O	1.495316	0.141203	-2.034741
H	0.531753	0.082964	-1.893379
O	-1.457485	0.483346	0.920863
H	-0.019916	0.579805	1.543049
H	1.631902	0.212234	-2.981701
H	-2.166776	0.418793	1.565961
O	2.247131	-1.375603	1.779136
H	1.985637	-2.035788	2.424653
O	-0.922319	3.036131	-0.445548
H	-1.305249	2.302941	0.059245
H	-1.258133	2.907410	-1.335290
O	1.648712	2.209846	-0.089280
H	1.806189	1.613206	-0.841345
H	0.801764	2.670297	-0.292026
O	1.814221	-2.337485	-0.618318
H	1.919570	-1.572706	-1.206322
H	0.858662	-2.462458	-0.570591
B	-1.641206	-0.518966	-0.156971
F	-1.084424	0.053353	-1.336846
F	-0.918010	-1.682272	0.143380
F	-2.971492	-0.794032	-0.344290

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	H3	1.053741
O1	H2	1.039206
O1	H8	1.012417
H4	O11	0.998605
O5	H9	0.959393
O5	H6	0.975617
O7	B22	1.483276
O7	H10	0.960943
O11	H12	0.959643
O13	H15	0.959678
O13	H14	0.969030
O16	H17	0.972821
O16	H18	0.985110
O19	H21	0.964878
O19	H20	0.970430
B22	F24	1.402321
B22	F23	1.424661
B22	F25	1.371281

Total SCF energy

	Value	Units
Total Energy	-857.98463634	Eh
Nuclear Repulsion	824.40107535	Eh
Electronic Energy	-1682.38571169	Eh
One Electron Energy	-2831.86486763	Eh
Two Electron Energy	1149.47915593	Eh
Potential Energy	-1710.77493136	Eh
Kinetic Energy	852.79029502	Eh
Virial Ratio	2.00609099

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.58153	-15.14225	0.43928
y	6.62975	-6.47417	0.15558
z	2.25506	-2.53337	-0.27830
μ [Debye]			1.37966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98463634	Eh
Dispersion correction	-0.01051632	Eh
Final Single Point Energy	-857.90291747	Eh
Nuclear Repulsion	824.40107535	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF17_orca
O	0.944854	0.753319	1.796229
H	1.474798	-0.140250	1.821577
H	1.325959	1.385638	1.044363
H	2.158226	-1.799107	0.879163
O	1.495316	0.141203	-2.034741
H	0.531753	0.082964	-1.893379
O	-1.457485	0.483346	0.920863
H	-0.019916	0.579805	1.543049
H	1.631902	0.212234	-2.981701
H	-2.166776	0.418793	1.565961
O	2.247131	-1.375603	1.779136
H	1.985637	-2.035788	2.424653
O	-0.922319	3.036131	-0.445548
H	-1.305249	2.302941	0.059245
H	-1.258133	2.907410	-1.335290
O	1.648712	2.209846	-0.089280
H	1.806189	1.613206	-0.841345
H	0.801764	2.670297	-0.292026
O	1.814221	-2.337485	-0.618318
H	1.919570	-1.572706	-1.206322
H	0.858662	-2.462458	-0.570591
B	-1.641206	-0.518966	-0.156971
F	-1.084424	0.053353	-1.336846
F	-0.918010	-1.682272	0.143380
F	-2.971492	-0.794032	-0.344290

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	H3	1.053741
O1	H2	1.039206
O1	H8	1.012417
H4	O11	0.998605
O5	H9	0.959393
O5	H6	0.975617
O7	B22	1.483276
O7	H10	0.960943
O11	H12	0.959643
O13	H15	0.959678
O13	H14	0.969030
O16	H17	0.972821
O16	H18	0.985110
O19	H21	0.964878
O19	H20	0.970430
B22	F24	1.402321
B22	F23	1.424661
B22	F25	1.371281

Total SCF energy

	Value	Units
Total Energy	-857.98463893	Eh
Nuclear Repulsion	824.40107535	Eh
Electronic Energy	-1682.38571428	Eh
One Electron Energy	-2831.86488146	Eh
Two Electron Energy	1149.47916718	Eh
Potential Energy	-1710.77503457	Eh
Kinetic Energy	852.79039563	Eh
Virial Ratio	2.00609088

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.58153	-15.14235	0.43918
y	6.62975	-6.47400	0.15575
z	2.25506	-2.53329	-0.27822
μ [Debye]			1.37948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98463893	Eh
Dispersion correction	-0.01051632	Eh
Final Single Point Energy	-857.90292006	Eh
Nuclear Repulsion	824.40107535	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