/8H2O/8h2O-BF3/gas CONF112

Title:	/8H2O/8h2O-BF3/gas CONF112_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495727
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF112_orca
B	-0.064119	-1.514745	-0.188492
F	-0.340253	-0.639871	-1.252198
F	-1.044391	-2.492411	-0.119998
F	1.200120	-2.054771	-0.327692
O	-0.113372	-0.755160	1.117551
H	-1.037031	-0.205570	1.307642
H	0.663168	-0.170927	1.320132
H	1.372170	3.710777	-0.240625
H	-0.809934	2.621515	-0.315820
O	1.823541	0.991091	1.620031
H	1.895900	1.267618	2.536042
O	-2.176384	0.490473	1.450590
H	-2.117750	1.235832	0.803180
H	1.557868	1.779199	1.089862
H	-2.888963	-0.106030	1.127226
O	1.021824	2.821129	-0.155134
H	1.364007	2.292180	-0.945331
O	-1.717292	2.302629	-0.471750
H	-1.639947	1.728958	-1.238211
O	-3.727154	-1.409418	0.282086
H	-2.991931	-2.021489	0.150138
H	-4.029426	-1.188001	-0.600843
O	3.542827	-0.209286	-0.498642
H	3.291938	0.138903	0.365854
H	3.100308	-1.063779	-0.540533
O	1.880223	1.289651	-2.032715
H	2.593713	0.770183	-1.594591
H	1.182735	0.643733	-2.187977

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	F3	1.386166
B1	F2	1.404680
B1	O5	1.511669
B1	F4	1.381776
O5	H7	0.992664
O5	H6	1.091481
H8	O16	0.959961
H9	O18	0.974321
O10	H11	0.959572
O10	H14	0.986294
O12	H13	0.989008
O12	H15	0.983946
O16	H17	1.010588
O18	H19	0.960491
O20	H21	0.965709
O20	H22	0.959144
O23	H24	0.965160
O23	H25	0.963191
O26	H27	0.985326
O26	H28	0.963227

Total SCF energy

	Value	Units
Total Energy	-934.26842331	Eh
Nuclear Repulsion	952.47998397	Eh
Electronic Energy	-1886.74840727	Eh
One Electron Energy	-3192.57728201	Eh
Two Electron Energy	1305.82887474	Eh
Potential Energy	-1862.87461091	Eh
Kinetic Energy	928.60618760	Eh
Virial Ratio	2.00609756

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.32005	-1.11141	0.20864
y	17.58297	-15.77746	1.80551
z	3.38169	-3.04384	0.33786
μ [Debye]			4.69892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26842331	Eh
Dispersion correction	-0.01194286	Eh
Final Single Point Energy	-934.18065979	Eh
Nuclear Repulsion	952.47998397	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF112_orca
B	-0.064129	-1.514676	-0.188278
F	-0.339852	-0.639742	-1.252044
F	-1.044594	-2.492172	-0.119977
F	1.200042	-2.055015	-0.327291
O	-0.113431	-0.755145	1.117757
H	-1.036980	-0.205265	1.307706
H	0.663213	-0.171100	1.320450
H	1.372323	3.710598	-0.240284
H	-0.809942	2.621769	-0.316140
O	1.823350	0.991032	1.620246
H	1.895681	1.267760	2.536201
O	-2.176527	0.490409	1.450517
H	-2.117728	1.235764	0.803131
H	1.558549	1.779212	1.089726
H	-2.888987	-0.106093	1.126911
O	1.021797	2.821001	-0.154951
H	1.363903	2.292142	-0.945231
O	-1.717234	2.302550	-0.471740
H	-1.639909	1.728887	-1.238233
O	-3.727284	-1.409441	0.281853
H	-2.992005	-2.021645	0.150832
H	-4.028688	-1.188335	-0.601453
O	3.542796	-0.209632	-0.499112
H	3.292515	0.139009	0.365351
H	3.099289	-1.063604	-0.540720
O	1.880128	1.289822	-2.032831
H	2.593524	0.770345	-1.594489
H	1.182563	0.643973	-2.188141

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	F3	1.386173
B1	F2	1.404682
B1	O5	1.511637
B1	F4	1.381817
O5	H7	0.992658
O5	H6	1.091509
H8	O16	0.959965
H9	O18	0.974316
O10	H11	0.959575
O10	H14	0.986306
O12	H13	0.989000
O12	H15	0.983938
O16	H17	1.010579
O18	H19	0.960510
O20	H21	0.965710
O20	H22	0.959146
O23	H24	0.965136
O23	H25	0.963171
O26	H27	0.985360
O26	H28	0.963244

Total SCF energy

	Value	Units
Total Energy	-934.26841731	Eh
Nuclear Repulsion	952.48189715	Eh
Electronic Energy	-1886.75031446	Eh
One Electron Energy	-3192.58012314	Eh
Two Electron Energy	1305.82980869	Eh
Potential Energy	-1862.87445009	Eh
Kinetic Energy	928.60603278	Eh
Virial Ratio	2.00609773

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.32080	-1.11118	0.20961
y	17.58335	-15.77683	1.80652
z	3.38005	-3.04231	0.33774
μ [Debye]			4.70164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26841731	Eh
Dispersion correction	-0.01194291	Eh
Final Single Point Energy	-934.18065334	Eh
Nuclear Repulsion	952.48189715	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF112_orca
B	-0.064088	-1.514699	-0.188121
F	-0.339965	-0.639870	-1.251941
F	-1.044445	-2.492298	-0.119715
F	1.200125	-2.054922	-0.327186
O	-0.113403	-0.755081	1.117854
H	-1.037039	-0.205288	1.307731
H	0.663211	-0.170956	1.320485
H	1.372510	3.710607	-0.240240
H	-0.809872	2.621605	-0.315937
O	1.823559	0.991095	1.620171
H	1.895771	1.267565	2.536217
O	-2.176510	0.490503	1.450407
H	-2.117742	1.235785	0.802932
H	1.557736	1.779183	1.090032
H	-2.889007	-0.106020	1.126908
O	1.021923	2.821036	-0.154919
H	1.364017	2.292156	-0.945190
O	-1.717194	2.302649	-0.471904
H	-1.639715	1.728905	-1.238317
O	-3.727129	-1.409486	0.281875
H	-2.991880	-2.021652	0.150560
H	-4.028821	-1.188340	-0.601329
O	3.542555	-0.209482	-0.499201
H	3.292288	0.138761	0.365417
H	3.099507	-1.063697	-0.540942
O	1.880063	1.289910	-2.032894
H	2.593477	0.770308	-1.594737
H	1.182448	0.644128	-2.188255

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	F3	1.386174
B1	F2	1.404687
B1	O5	1.511629
B1	F4	1.381816
O5	H7	0.992668
O5	H6	1.091526
H8	O16	0.959962
H9	O18	0.974316
O10	H11	0.959578
O10	H14	0.986302
O12	H13	0.989001
O12	H15	0.983943
O16	H17	1.010579
O18	H19	0.960507
O20	H21	0.965703
O20	H22	0.959152
O23	H24	0.965127
O23	H25	0.963181
O26	H27	0.985356
O26	H28	0.963244

Total SCF energy

	Value	Units
Total Energy	-934.26842367	Eh
Nuclear Repulsion	952.48511080	Eh
Electronic Energy	-1886.75353447	Eh
One Electron Energy	-3192.58694612	Eh
Two Electron Energy	1305.83341165	Eh
Potential Energy	-1862.87458993	Eh
Kinetic Energy	928.60616626	Eh
Virial Ratio	2.00609759

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.31989	-1.11105	0.20884
y	17.58290	-15.77742	1.80547
z	3.37897	-3.04099	0.33798
μ [Debye]			4.69895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26842367	Eh
Dispersion correction	-0.01194298	Eh
Final Single Point Energy	-934.18065912	Eh
Nuclear Repulsion	952.4851108	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF112_orca
B	-0.064037	-1.514748	-0.187983
F	-0.340020	-0.639963	-1.251815
F	-1.044296	-2.492445	-0.119561
F	1.200235	-2.054835	-0.327034
O	-0.113455	-0.755094	1.117952
H	-1.037233	-0.205483	1.307765
H	0.663086	-0.170847	1.320556
H	1.372520	3.710617	-0.240131
H	-0.809805	2.621605	-0.315949
O	1.823412	0.991015	1.620421
H	1.895619	1.267729	2.536389
O	-2.176518	0.490546	1.450335
H	-2.117721	1.235883	0.802913
H	1.558239	1.779114	1.089962
H	-2.889052	-0.105929	1.126803
O	1.022041	2.821010	-0.154775
H	1.364036	2.292198	-0.945141
O	-1.717110	2.302614	-0.471956
H	-1.639609	1.728958	-1.238425
O	-3.727044	-1.409536	0.281817
H	-2.991793	-2.021720	0.150585
H	-4.028601	-1.188400	-0.601437
O	3.542313	-0.209586	-0.499433
H	3.292232	0.138759	0.365197
H	3.099080	-1.063728	-0.541055
O	1.879996	1.290037	-2.032951
H	2.593456	0.770380	-1.594954
H	1.182405	0.644254	-2.188342

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	F3	1.386175
B1	F2	1.404690
B1	O5	1.511616
B1	F4	1.381815
O5	H7	0.992678
O5	H6	1.091543
H8	O16	0.959959
H9	O18	0.974318
O10	H11	0.959574
O10	H14	0.986308
O12	H13	0.989009
O12	H15	0.983951
O16	H17	1.010585
O18	H19	0.960501
O20	H21	0.965704
O20	H22	0.959153
O23	H24	0.965127
O23	H25	0.963196
O26	H27	0.985348
O26	H28	0.963232

Total SCF energy

	Value	Units
Total Energy	-934.26841941	Eh
Nuclear Repulsion	952.48856362	Eh
Electronic Energy	-1886.75698303	Eh
One Electron Energy	-3192.59428024	Eh
Two Electron Energy	1305.83729721	Eh
Potential Energy	-1862.87455600	Eh
Kinetic Energy	928.60613659	Eh
Virial Ratio	2.00609762

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.31959	-1.11050	0.20909
y	17.58369	-15.77760	1.80609
z	3.37738	-3.04000	0.33738
μ [Debye]			4.70026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26841941	Eh
Dispersion correction	-0.01194295	Eh
Final Single Point Energy	-934.18065494	Eh
Nuclear Repulsion	952.48856362	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF112_orca
B	-0.064001	-1.514756	-0.187641
F	-0.339716	-0.639983	-1.251564
F	-1.044422	-2.492305	-0.119309
F	1.200188	-2.055102	-0.326558
O	-0.113450	-0.755028	1.118220
H	-1.037202	-0.205233	1.307865
H	0.663181	-0.170890	1.320870
H	1.372826	3.710565	-0.239788
H	-0.809735	2.621710	-0.316057
O	1.823456	0.990978	1.620545
H	1.895539	1.267641	2.536538
O	-2.176578	0.490582	1.450152
H	-2.117768	1.235908	0.802712
H	1.558004	1.779037	1.090158
H	-2.889004	-0.105993	1.126549
O	1.022155	2.821012	-0.154645
H	1.364162	2.292286	-0.945073
O	-1.716993	2.302605	-0.472086
H	-1.639395	1.728897	-1.238503
O	-3.727016	-1.409605	0.281585
H	-2.991727	-2.021899	0.151023
H	-4.027900	-1.188699	-0.601956
O	3.541989	-0.209799	-0.499913
H	3.292364	0.138722	0.364777
H	3.098154	-1.063644	-0.541393
O	1.879836	1.290280	-2.033154
H	2.593228	0.770552	-1.595120
H	1.182186	0.644558	-2.188500

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	F3	1.386181
B1	F2	1.404699
B1	O5	1.511590
B1	F4	1.381827
O5	H7	0.992693
O5	H6	1.091585
H8	O16	0.959960
H9	O18	0.974315
O10	H11	0.959574
O10	H14	0.986312
O12	H13	0.989014
O12	H15	0.983957
O16	H17	1.010592
O18	H19	0.960498
O20	H21	0.965712
O20	H22	0.959153
O23	H24	0.965126
O23	H25	0.963204
O26	H27	0.985352
O26	H28	0.963226

Total SCF energy

	Value	Units
Total Energy	-934.26842410	Eh
Nuclear Repulsion	952.49387221	Eh
Electronic Energy	-1886.76229631	Eh
One Electron Energy	-3192.60403747	Eh
Two Electron Energy	1305.84174116	Eh
Potential Energy	-1862.87452178	Eh
Kinetic Energy	928.60609768	Eh
Virial Ratio	2.00609766

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.31954	-1.11026	0.20927
y	17.58408	-15.77779	1.80629
z	3.37504	-3.03723	0.33781
μ [Debye]			4.70102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.2684241	Eh
Dispersion correction	-0.01194312	Eh
Final Single Point Energy	-934.18065682	Eh
Nuclear Repulsion	952.49387221	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF112_orca
B	-0.064001	-1.514756	-0.187641
F	-0.339716	-0.639983	-1.251564
F	-1.044422	-2.492305	-0.119309
F	1.200188	-2.055102	-0.326558
O	-0.113450	-0.755028	1.118220
H	-1.037202	-0.205233	1.307865
H	0.663181	-0.170890	1.320870
H	1.372826	3.710565	-0.239788
H	-0.809735	2.621710	-0.316057
O	1.823456	0.990978	1.620545
H	1.895539	1.267641	2.536538
O	-2.176578	0.490582	1.450152
H	-2.117768	1.235908	0.802712
H	1.558004	1.779037	1.090158
H	-2.889004	-0.105993	1.126549
O	1.022155	2.821012	-0.154645
H	1.364162	2.292286	-0.945073
O	-1.716993	2.302605	-0.472086
H	-1.639395	1.728897	-1.238503
O	-3.727016	-1.409605	0.281585
H	-2.991727	-2.021899	0.151023
H	-4.027900	-1.188699	-0.601956
O	3.541989	-0.209799	-0.499913
H	3.292364	0.138722	0.364777
H	3.098154	-1.063644	-0.541393
O	1.879836	1.290280	-2.033154
H	2.593228	0.770552	-1.595120
H	1.182186	0.644558	-2.188500

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	F3	1.386181
B1	F2	1.404699
B1	O5	1.511590
B1	F4	1.381827
O5	H7	0.992693
O5	H6	1.091585
H8	O16	0.959960
H9	O18	0.974315
O10	H11	0.959574
O10	H14	0.986312
O12	H13	0.989014
O12	H15	0.983957
O16	H17	1.010592
O18	H19	0.960498
O20	H21	0.965712
O20	H22	0.959153
O23	H24	0.965126
O23	H25	0.963204
O26	H27	0.985352
O26	H28	0.963226

Total SCF energy

	Value	Units
Total Energy	-934.26842260	Eh
Nuclear Repulsion	952.49387221	Eh
Electronic Energy	-1886.76229481	Eh
One Electron Energy	-3192.60405234	Eh
Two Electron Energy	1305.84175752	Eh
Potential Energy	-1862.87448616	Eh
Kinetic Energy	928.60606356	Eh
Virial Ratio	2.00609770

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.31954	-1.11027	0.20927
y	17.58408	-15.77781	1.80627
z	3.37504	-3.03724	0.33780
μ [Debye]			4.70098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.2684226	Eh
Dispersion correction	-0.01194312	Eh
Final Single Point Energy	-934.18065532	Eh
Nuclear Repulsion	952.49387221	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