/9H2O/9Agua-BF3/gas CONF238

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF238_orca
B	0.709834	-1.588797	0.069654
F	1.673281	-0.564704	0.090915
F	0.764069	-2.291783	-1.110676
F	0.902188	-2.396026	1.186224
O	-0.667279	-0.983158	0.180569
H	-1.194822	-0.891108	-0.662671
H	-0.805805	-0.104493	0.775814
H	-2.709428	2.191523	-0.682980
H	0.687449	1.139621	-2.772044
H	2.208435	0.032899	-1.666448
O	-1.054029	1.064691	1.458905
H	-0.489751	1.130730	2.280179
O	-2.188549	-0.424276	-1.870850
H	-2.777345	0.264769	-1.460475
H	-0.837155	1.808800	0.864213
H	-2.751171	-1.094906	-2.263401
O	-0.194300	1.570934	-2.779888
H	-0.831804	0.847353	-2.820735
O	-3.431500	1.536007	-0.621833
H	-3.457213	1.308746	0.312220
O	2.152679	0.195921	-2.616423
H	2.018369	-0.679604	-2.987207
O	2.217885	-0.908383	3.225336
H	1.768924	-1.562469	2.672544
H	2.937049	-0.595135	2.671871
O	-0.979366	2.826577	-0.653991
H	-0.592652	2.388127	-1.469753
H	-0.780631	3.762195	-0.718177
O	0.480810	1.109907	3.564519
H	1.146353	0.388053	3.473369
H	0.038671	0.955262	4.400805

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	1.406218
B1	F4	1.391168
B1	F3	1.374885
B1	O5	1.508490
O5	H7	1.070308
O5	H6	0.998914
H8	O19	0.977153
H9	O17	0.981618
H10	O21	0.965473
O11	H12	0.998630
O11	H15	0.976929
O13	H14	0.994923
O13	H16	0.959367
O17	H18	0.965220
O19	H20	0.961646
O21	H22	0.960242
O23	H25	0.960023
O23	H24	0.966940
O26	H28	0.958643
O26	H27	1.003620
O29	H30	0.986067
O29	H31	0.958528

Total SCF energy

	Value	Units
Total Energy	-1010.55328474	Eh
Nuclear Repulsion	1076.58069922	Eh
Electronic Energy	-2087.13398396	Eh
One Electron Energy	-3546.02004337	Eh
Two Electron Energy	1458.88605941	Eh
Potential Energy	-2015.00279271	Eh
Kinetic Energy	1004.44950797	Eh
Virial Ratio	2.00607674

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.06405	9.05018	-1.01386
y	17.32195	-16.52849	0.79346
z	-0.37804	0.65845	0.28041
μ [Debye]			3.34914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55328474	Eh
Dispersion correction	-0.01293746	Eh
Final Single Point Energy	-1010.45766952	Eh
Nuclear Repulsion	1076.58069922	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF238_orca
B	0.709047	-1.589217	0.069917
F	1.673804	-0.566360	0.092211
F	0.763220	-2.291613	-1.110618
F	0.899800	-2.397322	1.185822
O	-0.667342	-0.982240	0.180270
H	-1.195267	-0.890661	-0.662792
H	-0.805475	-0.103429	0.775296
H	-2.709611	2.190034	-0.683350
H	0.687011	1.140821	-2.771257
H	2.206893	0.033330	-1.664323
O	-1.053467	1.065641	1.458705
H	-0.488400	1.131554	2.279458
O	-2.187963	-0.425315	-1.871313
H	-2.777153	0.264023	-1.461831
H	-0.836504	1.809387	0.863588
H	-2.750130	-1.096616	-2.263517
O	-0.195020	1.571684	-2.779583
H	-0.832149	0.847639	-2.820386
O	-3.431175	1.534006	-0.621593
H	-3.455710	1.306326	0.312461
O	2.151948	0.197430	-2.614388
H	2.019636	-0.677766	-2.987216
O	2.219042	-0.910056	3.225932
H	1.763928	-1.560702	2.672719
H	2.936930	-0.597442	2.670206
O	-0.980812	2.827815	-0.654347
H	-0.591784	2.387420	-1.468143
H	-0.780633	3.763182	-0.719046
O	0.482776	1.110812	3.563700
H	1.146909	0.387299	3.472434
H	0.040855	0.957608	4.400578

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	1.406232
B1	F4	1.390922
B1	F3	1.374757
B1	O5	1.508325
O5	H7	1.070255
O5	H6	0.998922
H8	O19	0.977160
H9	O17	0.981678
H10	O21	0.965697
O11	H12	0.998639
O11	H15	0.976932
O13	H14	0.994991
O13	H16	0.959427
O17	H18	0.965318
O19	H20	0.961716
O21	H22	0.960456
O23	H25	0.960168
O23	H24	0.967736
O26	H28	0.958733
O26	H27	1.003770
O29	H30	0.986343
O29	H31	0.958713

Total SCF energy

	Value	Units
Total Energy	-1010.55329817	Eh
Nuclear Repulsion	1076.59568034	Eh
Electronic Energy	-2087.14897851	Eh
One Electron Energy	-3546.04387668	Eh
Two Electron Energy	1458.89489817	Eh
Potential Energy	-2015.00005637	Eh
Kinetic Energy	1004.44675819	Eh
Virial Ratio	2.00607951

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.05728	9.04257	-1.01471
y	17.32823	-16.53429	0.79393
z	-0.38327	0.65903	0.27576
μ [Debye]			3.34901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55329817	Eh
Dispersion correction	-0.01293988	Eh
Final Single Point Energy	-1010.45766334	Eh
Nuclear Repulsion	1076.59568034	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF238_orca
B	0.707808	-1.589498	0.070377
F	1.673550	-0.567471	0.094461
F	0.762687	-2.291260	-1.110378
F	0.896109	-2.398212	1.185982
O	-0.667732	-0.980944	0.179428
H	-1.195790	-0.890041	-0.663716
H	-0.805763	-0.102177	0.774367
H	-2.709195	2.188795	-0.683354
H	0.686638	1.141231	-2.769811
H	2.205274	0.033343	-1.661315
O	-1.052725	1.066893	1.458311
H	-0.487354	1.132563	2.278848
O	-2.187278	-0.426447	-1.872363
H	-2.777300	0.261617	-1.461801
H	-0.836224	1.811022	0.863498
H	-2.748519	-1.098820	-2.264147
O	-0.195615	1.571668	-2.779292
H	-0.832389	0.847243	-2.819988
O	-3.429945	1.531834	-0.621706
H	-3.454094	1.303763	0.312308
O	2.151566	0.199356	-2.611232
H	2.021343	-0.675077	-2.986797
O	2.217919	-0.912050	3.225419
H	1.761511	-1.562603	2.672621
H	2.936892	-0.601485	2.669798
O	-0.980473	2.828350	-0.654322
H	-0.594164	2.390484	-1.470828
H	-0.782424	3.764285	-0.718100
O	0.485171	1.112108	3.562146
H	1.149295	0.388392	3.471165
H	0.044430	0.960405	4.400024

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	1.406335
B1	F4	1.390701
B1	F3	1.374650
B1	O5	1.508092
O5	H7	1.070157
O5	H6	0.999000
H8	O19	0.977179
H9	O17	0.981701
H10	O21	0.965809
O11	H12	0.998618
O11	H15	0.976936
O13	H14	0.995047
O13	H16	0.959464
O17	H18	0.965365
O19	H20	0.961760
O21	H22	0.960542
O23	H25	0.960254
O23	H24	0.968046
O26	H28	0.958783
O26	H27	1.003814
O29	H30	0.986460
O29	H31	0.958804

Total SCF energy

	Value	Units
Total Energy	-1010.55333541	Eh
Nuclear Repulsion	1076.73265052	Eh
Electronic Energy	-2087.28598592	Eh
One Electron Energy	-3546.32535102	Eh
Two Electron Energy	1459.03936510	Eh
Potential Energy	-2014.99903876	Eh
Kinetic Energy	1004.44570336	Eh
Virial Ratio	2.00608060

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.04662	9.03068	-1.01593
y	17.33188	-16.53815	0.79373
z	-0.39026	0.66364	0.27338
μ [Debye]			3.34984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55333541	Eh
Dispersion correction	-0.01294245	Eh
Final Single Point Energy	-1010.45766621	Eh
Nuclear Repulsion	1076.73265052	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF238_orca
B	0.707808	-1.589498	0.070377
F	1.673550	-0.567471	0.094461
F	0.762687	-2.291260	-1.110378
F	0.896109	-2.398212	1.185982
O	-0.667732	-0.980944	0.179428
H	-1.195790	-0.890041	-0.663716
H	-0.805763	-0.102177	0.774367
H	-2.709195	2.188795	-0.683354
H	0.686638	1.141231	-2.769811
H	2.205274	0.033343	-1.661315
O	-1.052725	1.066893	1.458311
H	-0.487354	1.132563	2.278848
O	-2.187278	-0.426447	-1.872363
H	-2.777300	0.261617	-1.461801
H	-0.836224	1.811022	0.863498
H	-2.748519	-1.098820	-2.264147
O	-0.195615	1.571668	-2.779292
H	-0.832389	0.847243	-2.819988
O	-3.429945	1.531834	-0.621706
H	-3.454094	1.303763	0.312308
O	2.151566	0.199356	-2.611232
H	2.021343	-0.675077	-2.986797
O	2.217919	-0.912050	3.225419
H	1.761511	-1.562603	2.672621
H	2.936892	-0.601485	2.669798
O	-0.980473	2.828350	-0.654322
H	-0.594164	2.390484	-1.470828
H	-0.782424	3.764285	-0.718100
O	0.485171	1.112108	3.562146
H	1.149295	0.388392	3.471165
H	0.044430	0.960405	4.400024

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	1.406335
B1	F4	1.390701
B1	F3	1.374650
B1	O5	1.508092
O5	H7	1.070157
O5	H6	0.999000
H8	O19	0.977179
H9	O17	0.981701
H10	O21	0.965809
O11	H12	0.998618
O11	H15	0.976936
O13	H14	0.995047
O13	H16	0.959464
O17	H18	0.965365
O19	H20	0.961760
O21	H22	0.960542
O23	H25	0.960254
O23	H24	0.968046
O26	H28	0.958783
O26	H27	1.003814
O29	H30	0.986460
O29	H31	0.958804

Total SCF energy

	Value	Units
Total Energy	-1010.55332745	Eh
Nuclear Repulsion	1076.73265052	Eh
Electronic Energy	-2087.28597796	Eh
One Electron Energy	-3546.32477284	Eh
Two Electron Energy	1459.03879488	Eh
Potential Energy	-2014.99853537	Eh
Kinetic Energy	1004.44520792	Eh
Virial Ratio	2.00608109

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.04662	9.03073	-1.01589
y	17.33188	-16.53812	0.79376
z	-0.39026	0.66366	0.27340
μ [Debye]			3.34981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55332745	Eh
Dispersion correction	-0.01294245	Eh
Final Single Point Energy	-1010.45765825	Eh
Nuclear Repulsion	1076.73265052	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/gas CONF238_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498062
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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