fluopicolide_CONF4_octanol

Title:	fluopicolide_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396886
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_CONF4_octanol
Cl	0.826108	1.418840	-1.939685
Cl	-3.804530	1.388157	-1.934282
Cl	-0.568946	-1.926233	0.797467
F	4.062323	-0.605997	3.032508
F	3.611833	-2.012117	1.468704
F	4.857190	-0.312768	1.054756
O	-3.599780	-0.408628	1.159154
N	-2.171649	1.336899	1.072850
N	0.525774	1.125538	1.991999
C	-1.076750	2.066953	0.476201
C	0.250621	1.396130	0.723515
C	1.142852	1.044019	-0.285991
C	2.559561	0.076601	1.359069
C	-2.135977	-0.317000	-0.690389
C	2.305251	0.365049	0.029180
C	-2.701702	0.200171	0.604874
C	1.637949	0.489481	2.311095
C	3.775783	-0.709655	1.733551
C	-2.622200	0.125546	-1.914207
C	-1.188443	-1.333870	-0.703437
C	-2.183015	-0.408776	-3.113147
C	-0.721779	-1.879683	-1.886683
C	-1.229331	-1.412910	-3.088300
H	-1.059402	3.054303	0.938036
H	-1.257807	2.237187	-0.582623
H	-2.522266	1.663136	1.963335
H	2.988695	0.070717	-0.757194
H	1.793436	0.303387	3.366736
H	-2.579398	-0.049054	-4.052573
H	0.023612	-2.663073	-1.872370
H	-0.875605	-1.836750	-4.018425

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	1.724970
Cl2	C19	1.729883
Cl3	C20	1.728405
F4	C18	1.334219
F5	C18	1.339190
F6	C18	1.337058
O7	C16	1.218362
N8	C16	1.338696
N8	H26	1.011102
N8	C10	1.444913
N9	C11	1.325889
N9	C17	1.320350
C10	H25	1.087598
C10	H24	1.090162
C10	C11	1.507674
C11	C12	1.392537
C12	C15	1.382572
C13	C17	1.387873
C13	C15	1.384370
C13	C18	1.495871
C14	C19	1.389241
C14	C20	1.389970
C14	C16	1.505064
C15	H27	1.082641
C17	H28	1.083137
C19	C21	1.384139
C20	C22	1.384109
C21	C23	1.385069
C21	H29	1.081222
C22	H30	1.081440
C22	C23	1.385413
C23	H31	1.081617

Solvation input


CPCM Dielectric	-0.03017500Eh
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	-2403.35803789	Eh
Nuclear Repulsion	2530.25778305	Eh
Electronic Energy	-4933.61582093	Eh
One Electron Energy	-8343.84973403	Eh
Two Electron Energy	3410.23391310	Eh
Potential Energy	-4800.91628828	Eh
Kinetic Energy	2397.55825040	Eh
Virial Ratio	2.00241904
Dispersion correction	-0.022179603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.18830	11.80454	1.61624
y	4.14376	-2.93963	1.20412
z	-5.68858	4.01340	-1.67518
μ [Debye]			6.66143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.35803789	Eh
Final Single Point Energy	-2403.38021749
CPCM Dielectric	-0.030175	Eh
Nuclear Repulsion	2530.25778305	Eh
Dispersion correction	-0.022179603	Eh

Report data

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