fluopicolide_CONF10_octanol

Title:	fluopicolide_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396906
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H8Cl3F3N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
fluopicolide_CONF10_octanol
Cl	0.030219	2.864742	1.940133
Cl	-3.205840	0.371082	-3.091935
Cl	-1.003258	-1.283169	1.524627
F	3.590538	-2.011966	1.031216
F	4.864459	-0.344545	0.576245
F	3.968495	-0.509455	2.524198
O	-3.732531	0.416614	0.476074
N	-2.051530	1.757397	-0.198427
N	1.029642	0.480396	-1.040971
C	-0.820099	2.025070	-0.911219
C	0.390255	1.372803	-0.296445
C	0.830795	1.670519	0.990303
C	2.558079	0.067751	0.731922
C	-2.045835	-0.568536	-0.852435
C	1.926560	1.014661	1.518482
C	-2.690642	0.582140	-0.130876
C	2.076759	-0.158298	-0.551145
C	3.746439	-0.697708	1.222814
C	-2.250760	-0.771595	-2.210699
C	-1.290277	-1.509239	-0.164422
C	-1.707054	-1.856651	-2.876478
C	-0.733374	-2.603460	-0.802703
C	-0.947655	-2.768250	-2.161494
H	-0.693560	3.107762	-0.928496
H	-0.884543	1.706972	-1.951644
H	-2.491981	2.529429	0.281458
H	2.264792	1.241922	2.520344
H	2.547859	-0.879706	-1.209448
H	-1.877297	-1.992651	-3.935481
H	-0.140236	-3.317836	-0.249066
H	-0.518368	-3.620561	-2.670588

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C12	1.723156
Cl2	C19	1.730452
Cl3	C20	1.728113
F4	C18	1.337269
F5	C18	1.338934
F6	C18	1.333547
O7	C16	1.217095
N8	C16	1.339499
N8	H26	1.010109
N8	C10	1.447806
N9	C17	1.320725
N9	C11	1.326471
C10	H24	1.090198
C10	H25	1.089873
C10	C11	1.506106
C11	C12	1.392275
C12	C15	1.381964
C13	C17	1.388895
C13	C15	1.383521
C13	C18	1.496363
C14	C16	1.503489
C14	C20	1.388939
C14	C19	1.388563
C15	H27	1.081562
C17	H28	1.084310
C19	C21	1.384278
C20	C22	1.383786
C21	C23	1.385244
C21	H29	1.081187
C22	C23	1.385419
C22	H30	1.081046
C23	H31	1.081618

Solvation input


CPCM Dielectric	-0.02978067Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2403.35862571	Eh
Nuclear Repulsion	2514.74947951	Eh
Electronic Energy	-4918.10810521	Eh
One Electron Energy	-8312.91332011	Eh
Two Electron Energy	3394.80521490	Eh
Potential Energy	-4800.92461782	Eh
Kinetic Energy	2397.56599212	Eh
Virial Ratio	2.00241605
Dispersion correction	-0.021641866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.64617	9.45199	1.80582
y	-1.09800	1.56230	0.46430
z	-11.95979	10.89437	-1.06542
μ [Debye]			5.45846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.35862571	Eh
Final Single Point Energy	-2403.38026757
CPCM Dielectric	-0.02978067	Eh
Nuclear Repulsion	2514.74947951	Eh
Dispersion correction	-0.021641866	Eh

Report data

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