/8H2O/8h2O-BF3/gas CONF3

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF3_orca
B	0.079460	-1.743614	0.587586
F	1.341565	-2.143493	0.129400
F	-0.699123	-1.350960	-0.520472
F	-0.563652	-2.716991	1.288644
O	0.307271	-0.555920	1.496091
H	1.064344	0.142140	1.271305
H	-0.515752	-0.039998	1.768759
H	-0.306649	2.825255	-0.360453
H	-2.419701	1.166618	-0.897580
O	-1.719265	0.951164	1.996608
H	-2.284978	0.858409	1.180274
O	1.969281	1.199903	0.961624
H	1.396971	1.981128	0.749115
H	-2.277524	0.767938	2.755133
H	2.451833	0.958372	0.157391
O	0.127224	3.058490	0.480146
H	-0.517844	2.842938	1.161544
O	-2.957161	0.626035	-0.287257
H	-2.714920	-0.282047	-0.493495
O	-1.119029	2.058733	-1.817341
H	-0.508592	1.381328	-2.216892
H	-1.402706	2.628466	-2.535126
O	0.401652	0.148860	-2.796935
H	-0.006731	-0.620123	-2.383864
H	1.312743	0.134405	-2.461043
O	2.800132	-0.280623	-1.331456
H	2.441386	-1.053429	-0.865326
H	3.672458	-0.528567	-1.643797

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	F2	1.400981
B1	O5	1.512579
B1	F3	1.410022
B1	F4	1.361080
O5	H6	1.054028
O5	H7	1.008905
H8	O16	0.974295
H9	O18	0.976518
O10	H11	0.997515
O10	H14	0.959471
O12	H13	0.991469
O12	H15	0.968496
O16	H17	0.962745
O18	H19	0.962199
O20	H21	0.995566
O20	H22	0.959314
O23	H24	0.963711
O23	H25	0.971143
O26	H28	0.959159
O26	H27	0.971187

Total SCF energy

	Value	Units
Total Energy	-934.27378806	Eh
Nuclear Repulsion	959.70846981	Eh
Electronic Energy	-1893.98225787	Eh
One Electron Energy	-3207.20421060	Eh
Two Electron Energy	1313.22195273	Eh
Potential Energy	-1862.87564240	Eh
Kinetic Energy	928.60185434	Eh
Virial Ratio	2.00610804

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.64220	0.77504	0.13284
y	19.98221	-18.90345	1.07876
z	-5.68982	4.68388	-1.00594
μ [Debye]			3.76435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27378806	Eh
Dispersion correction	-0.01205171	Eh
Final Single Point Energy	-934.18399038	Eh
Nuclear Repulsion	959.70846981	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF3_orca
B	0.079596	-1.743989	0.588054
F	1.341697	-2.143250	0.129825
F	-0.699636	-1.351654	-0.519876
F	-0.562821	-2.717476	1.289205
O	0.307509	-0.556475	1.496447
H	1.063810	0.141727	1.270953
H	-0.515245	-0.040382	1.769254
H	-0.306481	2.825835	-0.360935
H	-2.420425	1.167357	-0.897512
O	-1.718842	0.950961	1.995868
H	-2.285333	0.856808	1.179863
O	1.969046	1.198781	0.961538
H	1.396918	1.980458	0.749940
H	-2.277105	0.769114	2.754841
H	2.451217	0.957428	0.156745
O	0.127443	3.059043	0.479755
H	-0.517372	2.843155	1.161183
O	-2.957606	0.625544	-0.287848
H	-2.714264	-0.282018	-0.494970
O	-1.120626	2.059661	-1.818076
H	-0.508290	1.382340	-2.215282
H	-1.402323	2.629227	-2.536909
O	0.400158	0.148910	-2.796481
H	-0.006808	-0.619220	-2.380993
H	1.311357	0.135715	-2.461085
O	2.800492	-0.281406	-1.332862
H	2.442761	-1.053584	-0.864716
H	3.673870	-0.528194	-1.643353

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	F2	1.400815
B1	O5	1.512386
B1	F3	1.410191
B1	F4	1.360878
O5	H6	1.053719
O5	H7	1.008811
H8	O16	0.974390
H9	O18	0.976635
O10	H11	0.997818
O10	H14	0.959565
O12	H13	0.991526
O12	H15	0.968727
O16	H17	0.962672
O18	H19	0.962177
O20	H21	0.995737
O20	H22	0.959416
O23	H24	0.963470
O23	H25	0.971055
O26	H28	0.959217
O26	H27	0.971283

Total SCF energy

	Value	Units
Total Energy	-934.27379568	Eh
Nuclear Repulsion	959.65973521	Eh
Electronic Energy	-1893.93353089	Eh
One Electron Energy	-3207.10251364	Eh
Two Electron Energy	1313.16898275	Eh
Potential Energy	-1862.87553293	Eh
Kinetic Energy	928.60173725	Eh
Virial Ratio	2.00610817

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63937	0.77700	0.13762
y	19.98854	-18.90634	1.08220
z	-5.68991	4.68885	-1.00106
μ [Debye]			3.76342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27379568	Eh
Dispersion correction	-0.01205085	Eh
Final Single Point Energy	-934.1840017	Eh
Nuclear Repulsion	959.65973521	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF3_orca
B	0.080068	-1.744658	0.588619
F	1.342259	-2.143182	0.130395
F	-0.699442	-1.352181	-0.519273
F	-0.562001	-2.718502	1.289325
O	0.307608	-0.557380	1.497150
H	1.063439	0.141063	1.271535
H	-0.515138	-0.041246	1.769643
H	-0.306534	2.827353	-0.361200
H	-2.421249	1.167816	-0.898249
O	-1.718301	0.950771	1.995280
H	-2.284842	0.857386	1.179006
O	1.968583	1.197867	0.961222
H	1.396956	1.979759	0.749240
H	-2.277342	0.769990	2.753979
H	2.451181	0.956277	0.156670
O	0.127738	3.059395	0.479637
H	-0.517213	2.843534	1.160911
O	-2.957425	0.625226	-0.288290
H	-2.713627	-0.282023	-0.496284
O	-1.121139	2.061182	-1.818450
H	-0.510763	1.382652	-2.216635
H	-1.403350	2.630779	-2.537110
O	0.398993	0.149107	-2.794518
H	-0.006944	-0.618665	-2.377421
H	1.310763	0.135891	-2.460939
O	2.801653	-0.281538	-1.332459
H	2.443527	-1.054685	-0.866209
H	3.675242	-0.527570	-1.643007

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	F2	1.400684
B1	O5	1.512228
B1	F3	1.410354
B1	F4	1.360740
O5	H6	1.053568
O5	H7	1.008741
H8	O16	0.974393
H9	O18	0.976698
O10	H11	0.997994
O10	H14	0.959600
O12	H13	0.991488
O12	H15	0.968798
O16	H17	0.962648
O18	H19	0.962185
O20	H21	0.995748
O20	H22	0.959456
O23	H24	0.963446
O23	H25	0.970966
O26	H28	0.959234
O26	H27	0.971288

Total SCF energy

	Value	Units
Total Energy	-934.27380085	Eh
Nuclear Repulsion	959.64253839	Eh
Electronic Energy	-1893.91633924	Eh
One Electron Energy	-3207.07152401	Eh
Two Electron Energy	1313.15518477	Eh
Potential Energy	-1862.87570911	Eh
Kinetic Energy	928.60190826	Eh
Virial Ratio	2.00610799

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.64515	0.78045	0.13531
y	19.99494	-18.91106	1.08388
z	-5.69701	4.69208	-1.00493
μ [Debye]			3.77266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27380085	Eh
Dispersion correction	-0.01204954	Eh
Final Single Point Energy	-934.18400328	Eh
Nuclear Repulsion	959.64253839	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF3_orca
B	0.080068	-1.744658	0.588619
F	1.342259	-2.143182	0.130395
F	-0.699442	-1.352181	-0.519273
F	-0.562001	-2.718502	1.289325
O	0.307608	-0.557380	1.497150
H	1.063439	0.141063	1.271535
H	-0.515138	-0.041246	1.769643
H	-0.306534	2.827353	-0.361200
H	-2.421249	1.167816	-0.898249
O	-1.718301	0.950771	1.995280
H	-2.284842	0.857386	1.179006
O	1.968583	1.197867	0.961222
H	1.396956	1.979759	0.749240
H	-2.277342	0.769990	2.753979
H	2.451181	0.956277	0.156670
O	0.127738	3.059395	0.479637
H	-0.517213	2.843534	1.160911
O	-2.957425	0.625226	-0.288290
H	-2.713627	-0.282023	-0.496284
O	-1.121139	2.061182	-1.818450
H	-0.510763	1.382652	-2.216635
H	-1.403350	2.630779	-2.537110
O	0.398993	0.149107	-2.794518
H	-0.006944	-0.618665	-2.377421
H	1.310763	0.135891	-2.460939
O	2.801653	-0.281538	-1.332459
H	2.443527	-1.054685	-0.866209
H	3.675242	-0.527570	-1.643007

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	F2	1.400684
B1	O5	1.512228
B1	F3	1.410354
B1	F4	1.360740
O5	H6	1.053568
O5	H7	1.008741
H8	O16	0.974393
H9	O18	0.976698
O10	H11	0.997994
O10	H14	0.959600
O12	H13	0.991488
O12	H15	0.968798
O16	H17	0.962648
O18	H19	0.962185
O20	H21	0.995748
O20	H22	0.959456
O23	H24	0.963446
O23	H25	0.970966
O26	H28	0.959234
O26	H27	0.971288

Total SCF energy

	Value	Units
Total Energy	-934.27380407	Eh
Nuclear Repulsion	959.64253839	Eh
Electronic Energy	-1893.91634246	Eh
One Electron Energy	-3207.07138005	Eh
Two Electron Energy	1313.15503758	Eh
Potential Energy	-1862.87575052	Eh
Kinetic Energy	928.60194644	Eh
Virial Ratio	2.00610795

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.64515	0.78068	0.13554
y	19.99494	-18.91122	1.08372
z	-5.69701	4.69242	-1.00459
μ [Debye]			3.77183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27380407	Eh
Dispersion correction	-0.01204954	Eh
Final Single Point Energy	-934.18400651	Eh
Nuclear Repulsion	959.64253839	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/gas CONF3_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495769
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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 )

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