epyrifenacil_CONF2_gas

Title:	epyrifenacil_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364298
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_CONF2_gas
Cl	5.053095	-2.321659	0.378589
F	0.320881	-4.005094	0.102137
F	-5.161742	-0.398768	-2.177800
F	-5.562421	-1.522811	-0.394994
F	-5.075746	0.577723	-0.272478
O	3.812385	0.154303	-0.376910
O	-0.853204	-1.183524	1.661017
O	-0.563133	-1.828102	-2.819856
O	2.022778	1.234868	1.457359
O	-1.064807	2.860851	2.120838
O	-0.471386	1.697298	0.303512
N	-0.709666	-1.529236	-0.573506
N	-2.758669	-0.976361	0.445243
N	2.207702	3.298338	0.485747
C	0.685564	-1.749621	-0.421002
C	-3.329672	-0.919204	-0.803797
C	-1.396303	-1.219673	0.586508
C	-1.240892	-1.549801	-1.864990
C	-2.644081	-1.190167	-1.922041
C	1.560296	-0.695315	-0.589459
C	1.168732	-2.988922	-0.052591
C	-3.477118	-0.709307	1.689042
C	2.905601	-0.852841	-0.312913
C	-4.794659	-0.560218	-0.913307
C	2.514541	-3.183859	0.173398
C	3.379243	-2.108387	0.056179
C	3.414914	1.454352	-0.420783
C	2.537944	2.031981	0.516383
C	3.949119	2.276724	-1.387683
C	3.612596	3.626505	-1.403215
C	0.979730	1.751783	2.239632
C	2.731159	4.085924	-0.448446
C	-0.246852	2.094066	1.413993
C	-2.283043	3.291046	1.504323
C	-2.064861	4.454319	0.561504
H	-3.098599	-1.147380	-2.897948
H	1.158661	0.257652	-0.901748
H	-2.955834	-1.208016	2.497323
H	-3.509096	0.356204	1.912136
H	-4.485398	-1.103689	1.651802
H	2.884513	-4.157938	0.460107
H	4.627958	1.858081	-2.119164
H	4.019030	4.292670	-2.150305
H	0.711368	0.953114	2.933534
H	1.291865	2.625379	2.815710
H	2.428632	5.125599	-0.420829
H	-2.921747	3.583610	2.336706
H	-2.761246	2.457622	0.985234
H	-1.575038	5.285472	1.067874
H	-1.463947	4.167129	-0.298958
H	-3.028529	4.807729	0.193796

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	1.717910
F2	C21	1.332440
F3	C24	1.326559
F4	C24	1.335924
F5	C24	1.335882
O6	C23	1.356721
O6	C27	1.360160
O7	C17	1.204505
O8	C18	1.203569
O9	C28	1.336496
O9	C31	1.402534
O10	C34	1.431523
O10	C33	1.325383
O11	C33	1.200420
N12	C18	1.396623
N12	C17	1.383088
N12	C15	1.420737
N13	C22	1.461001
N13	C17	1.391114
N13	C16	1.374559
N14	C28	1.309068
N14	C32	1.329291
C15	C20	1.380252
C15	C21	1.380234
C16	C19	1.339375
C16	C24	1.512300
C18	C19	1.449666
C19	H36	1.077410
C20	C23	1.382439
C20	H37	1.080269
C21	C25	1.378504
C22	H39	1.089085
C22	H40	1.083306
C22	H38	1.083405
C23	C26	1.391748
C25	C26	1.384951
C25	H41	1.080699
C27	C28	1.407484
C27	C29	1.377159
C29	H42	1.082196
C29	C30	1.391186
C30	C32	1.378253
C30	H43	1.080328
C31	H45	1.092000
C31	C33	1.517676
C31	H44	1.091508
C32	H46	1.083148
C34	H48	1.092120
C34	H47	1.089219
C34	C35	1.513180
C35	H51	1.090304
C35	H50	1.088104
C35	H49	1.089565

Total SCF energy

	Value	Units
Total Energy	-2285.29280616	Eh
Nuclear Repulsion	4290.12574979	Eh
Electronic Energy	-6575.41855595	Eh
One Electron Energy	-11679.13753303	Eh
Two Electron Energy	5103.71897708	Eh
Potential Energy	-4563.14501675	Eh
Kinetic Energy	2277.85221059	Eh
Virial Ratio	2.00326650
Dispersion correction	-0.033410633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.55393	-0.61455	-1.16848
y	34.71393	-33.03272	1.68120
z	9.82406	-9.10256	0.72150
μ [Debye]			5.51772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.29280616	Eh
Final Single Point Energy	-2285.32621679
Nuclear Repulsion	4290.12574979	Eh
Dispersion correction	-0.033410633	Eh

Report data

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