fluopicolide_CONF27_octanol

Title:	fluopicolide_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396895
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_CONF27_octanol
Cl	0.947613	3.423047	-0.496799
Cl	-4.931563	0.069277	-0.836219
Cl	0.101555	-1.821436	-0.902237
F	5.174156	0.432889	0.195030
F	5.064159	0.322798	2.340893
F	4.457380	-1.357435	1.148761
O	-1.640998	1.151953	-1.425964
N	-1.774001	0.557245	0.755149
N	0.809833	0.334374	1.973981
C	-1.029192	1.685273	1.269687
C	0.445386	1.373281	1.228606
C	1.378308	2.043246	0.445181
C	3.037761	0.506422	1.175931
C	-2.466594	-1.010421	-0.910853
C	2.692224	1.602842	0.409133
C	-1.921894	0.345651	-0.559476
C	2.055935	-0.091259	1.957984
C	4.436416	-0.021605	1.209046
C	-3.823793	-1.232592	-1.100189
C	-1.596264	-2.071999	-1.127596
C	-4.309695	-2.470884	-1.485261
C	-2.053216	-3.319640	-1.515745
C	-3.414661	-3.508347	-1.692978
H	-1.330739	1.846568	2.303971
H	-1.286861	2.582386	0.713824
H	-1.938599	-0.212912	1.386022
H	3.415321	2.113858	-0.212483
H	2.281681	-0.940952	2.592373
H	-5.370930	-2.625676	-1.623470
H	-1.359266	-4.132379	-1.680136
H	-3.783537	-4.478523	-1.997217

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	1.725304
Cl2	C19	1.729652
Cl3	C20	1.730941
F4	C18	1.333812
F5	C18	1.339310
F6	C18	1.337354
O7	C16	1.216481
N8	C16	1.339733
N8	H26	1.009076
N8	C10	1.446353
N9	C17	1.316886
N9	C11	1.329561
C10	H25	1.086365
C10	C11	1.507782
C10	H24	1.089353
C11	C12	1.390306
C12	C15	1.386229
C13	C15	1.381851
C13	C17	1.390256
C13	C18	1.495375
C14	C19	1.388235
C14	C16	1.503029
C14	C20	1.389748
C15	H27	1.081856
C17	H28	1.084154
C19	C21	1.384828
C20	C22	1.384223
C21	H29	1.081333
C21	C23	1.385843
C22	C23	1.385841
C22	H30	1.081266
C23	H31	1.081606

Solvation input


CPCM Dielectric	-0.02838742Eh
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	-2403.36225193	Eh
Nuclear Repulsion	2390.60862554	Eh
Electronic Energy	-4793.97087748	Eh
One Electron Energy	-8065.39966340	Eh
Two Electron Energy	3271.42878593	Eh
Potential Energy	-4800.90564858	Eh
Kinetic Energy	2397.54339665	Eh
Virial Ratio	2.00242701
Dispersion correction	-0.017907417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.25351	16.56335	-0.69017
y	-7.14689	5.67946	-1.46742
z	0.97267	0.28520	1.25787
μ [Debye]			5.21650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.36225193	Eh
Final Single Point Energy	-2403.38015935
CPCM Dielectric	-0.02838742	Eh
Nuclear Repulsion	2390.60862554	Eh
Dispersion correction	-0.017907417	Eh

Report data

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