epyrifenacil_CONF21_octanol

Title:	epyrifenacil_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364260
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H16ClF4N3O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
epyrifenacil_CONF21_octanol
Cl	5.038203	-2.311138	0.635841
F	0.344691	-4.065361	0.160455
F	-5.024686	-0.421294	-2.396354
F	-5.565509	-1.489601	-0.618889
F	-4.977095	0.584189	-0.506562
O	3.815586	0.118895	-0.253821
O	-0.890756	-1.207224	1.613101
O	-0.462707	-2.042037	-2.813466
O	2.019736	1.382223	1.425672
O	-0.997023	3.171103	1.956187
O	-0.490363	1.737557	0.319300
N	-0.681562	-1.615018	-0.601154
N	-2.756068	-1.025401	0.333761
N	2.199480	3.332383	0.233776
C	0.709157	-1.817120	-0.391043
C	-3.280998	-0.995353	-0.933722
C	-1.411218	-1.273143	0.523353
C	-1.177577	-1.700579	-1.896147
C	-2.563723	-1.321578	-2.020131
C	1.578071	-0.752268	-0.540794
C	1.189757	-3.041814	0.026472
C	-3.506122	-0.721955	1.554908
C	2.912345	-0.889293	-0.203396
C	-4.725883	-0.576328	-1.112863
C	2.524429	-3.216454	0.325542
C	3.377888	-2.131447	0.223394
C	3.414207	1.409018	-0.462737
C	2.534292	2.077582	0.403916
C	3.945468	2.113022	-1.519433
C	3.601171	3.451162	-1.685953
C	1.012682	2.007163	2.187304
C	2.721144	4.012015	-0.785708
C	-0.226947	2.283702	1.360666
C	-2.242403	3.519756	1.319808
C	-2.911828	4.574406	2.161311
H	-2.983221	-1.301687	-3.013343
H	1.182722	0.186281	-0.902735
H	-3.125391	-1.337888	2.362441
H	-3.396687	0.325680	1.830991
H	-4.554698	-0.966621	1.446623
H	2.887733	-4.180996	0.654137
H	4.627819	1.621367	-2.201423
H	4.003253	4.032613	-2.503286
H	0.751938	1.296675	2.974875
H	1.367780	2.922589	2.664202
H	2.417436	5.047733	-0.876635
H	-2.869084	2.629484	1.232186
H	-2.041963	3.893772	0.313977
H	-2.298376	5.471722	2.247123
H	-3.851519	4.859558	1.687745
H	-3.141098	4.210572	3.163140

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	C26	1.720188
F2	C21	1.334068
F3	C24	1.326902
F4	C24	1.335309
F5	C24	1.333232
O6	C23	1.354559
O6	C27	1.367175
O7	C17	1.209453
O8	C18	1.212067
O9	C28	1.338760
O9	C31	1.408826
O10	C34	1.441356
O10	C33	1.317248
O11	C33	1.205033
N12	C18	1.389373
N12	C17	1.383399
N12	C15	1.420947
N13	C17	1.380559
N13	C22	1.464876
N13	C16	1.372213
N14	C28	1.309799
N14	C32	1.331683
C15	C20	1.382515
C15	C21	1.380279
C16	C24	1.515047
C16	C19	1.342084
C18	C19	1.442364
C19	H36	1.078353
C20	C23	1.383076
C20	H37	1.080822
C21	C25	1.378873
C22	H38	1.084638
C22	H40	1.082173
C22	H39	1.088915
C23	C26	1.393494
C25	H41	1.081807
C25	C26	1.384221
C27	C28	1.404392
C27	C29	1.376396
C29	H42	1.082792
C29	C30	1.391721
C30	C32	1.378203
C30	H43	1.080643
C31	H45	1.091573
C31	C33	1.515416
C31	H44	1.092268
C32	H46	1.083152
C34	H48	1.091678
C34	H47	1.092241
C34	C35	1.506169
C35	H50	1.090227
C35	H49	1.090350
C35	H51	1.090230

Solvation input


CPCM Dielectric	-0.04132743Eh
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	-2285.32115979	Eh
Nuclear Repulsion	4248.84354447	Eh
Electronic Energy	-6534.16470426	Eh
One Electron Energy	-11597.79107608	Eh
Two Electron Energy	5063.62637182	Eh
Potential Energy	-4563.08871995	Eh
Kinetic Energy	2277.76756016	Eh
Virial Ratio	2.00331623
Dispersion correction	-0.031781613	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.93608	1.06380	-1.87228
y	35.29772	-33.02088	2.27684
z	12.92756	-12.07790	0.84966
μ [Debye]			7.79773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.32115979	Eh
Final Single Point Energy	-2285.35294141
CPCM Dielectric	-0.04132743	Eh
Nuclear Repulsion	4248.84354447	Eh
Dispersion correction	-0.031781613	Eh

Report data

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