epyrifenacil_CONF7_gas

Title:	epyrifenacil_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364283
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_CONF7_gas
Cl	4.898874	-2.269853	-0.498636
F	0.079665	-3.593969	-1.091234
F	-5.603785	-2.056417	0.653400
F	-5.473758	0.028485	1.202413
F	-5.576541	-0.534823	-0.861492
O	3.717030	0.018796	0.757421
O	-0.916354	-2.232426	2.176068
O	-0.865992	-0.416023	-1.980747
O	2.275062	1.542904	-1.059056
O	-0.558597	3.536903	-1.839827
O	-0.240995	2.187193	-0.078169
N	-0.887962	-1.329545	0.101741
N	-2.884993	-1.461642	1.343000
N	2.566337	3.421535	0.218059
C	0.508008	-1.575506	0.016867
C	-3.559560	-0.980501	0.248521
C	-1.517668	-1.717118	1.271535
C	-1.498904	-0.746579	-1.009303
C	-2.935965	-0.622187	-0.882299
C	1.409931	-0.656898	0.513364
C	0.963744	-2.717160	-0.613202
C	-3.526369	-1.831522	2.604198
C	2.768395	-0.853461	0.337618
C	-5.067884	-0.883177	0.313947
C	2.312524	-2.953937	-0.762076
C	3.213207	-2.012223	-0.291798
C	3.440126	1.334157	0.962854
C	2.751559	2.138992	0.036950
C	3.932979	1.941250	2.096513
C	3.743947	3.307376	2.279226
C	1.389028	2.272690	-1.864431
C	3.051608	4.001830	1.310447
C	0.115109	2.643785	-1.128532
C	-1.798545	4.026282	-1.321784
C	-2.952694	3.088112	-1.598274
H	-3.472456	-0.254993	-1.741299
H	1.031315	0.228261	1.005750
H	-4.318652	-1.136275	2.854555
H	-3.921981	-2.844904	2.568778
H	-2.782068	-1.785116	3.390223
H	2.660491	-3.850702	-1.254792
H	4.469124	1.345655	2.823788
H	4.123229	3.809074	3.157604
H	1.852980	3.172700	-2.273859
H	1.128087	1.608615	-2.690101
H	2.876125	5.066545	1.403666
H	-1.948112	4.978755	-1.828911
H	-1.704443	4.224026	-0.252702
H	-3.029299	2.855881	-2.660214
H	-2.852623	2.157518	-1.043172
H	-3.885683	3.561834	-1.290867

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	1.717739
F2	C21	1.333756
F3	C24	1.333758
F4	C24	1.336126
F5	C24	1.327305
O6	C23	1.355351
O6	C27	1.359799
O7	C17	1.202207
O8	C18	1.205632
O9	C28	1.335515
O9	C31	1.402238
O10	C34	1.430151
O10	C33	1.325700
O11	C33	1.199395
N12	C17	1.383893
N12	C18	1.395535
N12	C15	1.420011
N13	C22	1.462462
N13	C17	1.392822
N13	C16	1.372742
N14	C32	1.328737
N14	C28	1.308443
C15	C20	1.379788
C15	C21	1.381324
C16	C19	1.340154
C16	C24	1.512876
C18	C19	1.448015
C19	H36	1.077281
C20	C23	1.383817
C20	H37	1.081342
C21	C25	1.377474
C22	H40	1.083500
C22	H38	1.083402
C22	H39	1.088442
C23	C26	1.391672
C25	H41	1.080758
C25	C26	1.385358
C27	C29	1.377189
C27	C28	1.406834
C29	H42	1.082180
C29	C30	1.391193
C30	H43	1.080326
C30	C32	1.378453
C31	H44	1.092200
C31	C33	1.517277
C31	H45	1.091246
C32	H46	1.083098
C34	H48	1.091281
C34	H47	1.089382
C34	C35	1.512835
C35	H49	1.089732
C35	H51	1.090587
C35	H50	1.088190

Total SCF energy

	Value	Units
Total Energy	-2285.29264498	Eh
Nuclear Repulsion	4248.09371015	Eh
Electronic Energy	-6533.38635514	Eh
One Electron Energy	-11595.38187520	Eh
Two Electron Energy	5061.99552006	Eh
Potential Energy	-4563.15510993	Eh
Kinetic Energy	2277.86246495	Eh
Virial Ratio	2.00326191
Dispersion correction	-0.032445307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.28567	-1.46786	-1.18218
y	30.61830	-29.44933	1.16897
z	2.69797	-2.13414	0.56382
μ [Debye]			4.46224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.29264498	Eh
Final Single Point Energy	-2285.32509029
Nuclear Repulsion	4248.09371015	Eh
Dispersion correction	-0.032445307	Eh

Report data

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