epyrifenacil_CONF49_gas

Title:	epyrifenacil_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364285
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_CONF49_gas
Cl	4.555332	-0.951116	-0.468961
F	-0.037420	-2.278648	-1.989002
F	-6.051715	-2.431738	0.155680
F	-5.715350	-1.659188	2.141829
F	-6.060397	-0.317091	0.506086
O	2.994105	0.196181	1.814529
O	-1.079356	-3.272742	1.192194
O	-1.532274	0.774416	-0.795262
O	1.518231	2.286414	0.813692
O	0.339760	3.059125	-2.439310
O	1.861908	1.554913	-1.760502
N	-1.299885	-1.245028	0.219045
N	-3.188072	-2.444763	0.968577
N	3.397724	3.579323	0.562165
C	0.113448	-1.176075	0.070344
C	-3.975075	-1.388280	0.580586
C	-1.802839	-2.389215	0.818904
C	-2.051577	-0.172234	-0.256701
C	-3.473270	-0.297601	-0.016025
C	0.889754	-0.547342	1.020958
C	0.719672	-1.701879	-1.055811
C	-3.709484	-3.648344	1.617379
C	2.259701	-0.441765	0.855975
C	-5.465467	-1.452883	0.848263
C	2.082279	-1.641340	-1.228814
C	2.851512	-1.009937	-0.264842
C	3.575661	1.387912	1.473889
C	2.843606	2.449077	0.920983
C	4.918199	1.582014	1.705073
C	5.497986	2.797882	1.359622
C	0.832887	3.025911	-0.161529
C	4.697932	3.754247	0.769178
C	1.084085	2.437364	-1.535073
C	0.415463	2.609535	-3.795241
C	-0.427229	1.376407	-4.040943
H	-4.094919	0.526648	-0.323627
H	0.428720	-0.113648	1.897430
H	-4.598764	-4.008031	1.111994
H	-2.952183	-4.419969	1.553683
H	-3.927754	-3.469910	2.668307
H	2.540592	-2.066504	-2.110203
H	5.503339	0.781569	2.137795
H	6.550108	2.980038	1.524607
H	-0.227630	2.950447	0.075486
H	1.114961	4.081751	-0.153215
H	5.107714	4.706581	0.454796
H	1.455773	2.433687	-4.074845
H	0.046548	3.450063	-4.382388
H	-1.461953	1.539661	-3.743291
H	-0.413986	1.139913	-5.105695
H	-0.047663	0.512249	-3.499698

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	1.717011
F2	C21	1.332928
F3	C24	1.334734
F4	C24	1.333535
F5	C24	1.327046
O6	C23	1.365705
O6	C27	1.369111
O7	C17	1.201413
O8	C18	1.206594
O9	C28	1.339623
O9	C31	1.402715
O10	C34	1.430528
O10	C33	1.325991
O11	C33	1.197726
N12	C18	1.393651
N12	C15	1.422806
N12	C17	1.386347
N13	C17	1.394402
N13	C16	1.373342
N13	C22	1.463360
N14	C32	1.328154
N14	C28	1.308913
C15	C21	1.382824
C15	C20	1.378994
C16	C24	1.515616
C16	C19	1.340647
C18	C19	1.447361
C19	H36	1.077243
C20	C23	1.383879
C20	H37	1.081132
C21	C25	1.374879
C22	H38	1.084254
C22	H39	1.083036
C22	H40	1.088086
C23	C26	1.388989
C25	H41	1.080584
C25	C26	1.385508
C27	C29	1.376056
C27	C28	1.402740
C29	C30	1.390620
C29	H42	1.081827
C30	C32	1.379618
C30	H43	1.080445
C31	H45	1.092901
C31	C33	1.515292
C31	H44	1.089297
C32	H46	1.083373
C34	H47	1.091488
C34	H48	1.089645
C34	C35	1.513639
C35	H50	1.090780
C35	H49	1.088991
C35	H51	1.088019

Total SCF energy

	Value	Units
Total Energy	-2285.28777827	Eh
Nuclear Repulsion	4237.45037480	Eh
Electronic Energy	-6522.73815307	Eh
One Electron Energy	-11574.60018988	Eh
Two Electron Energy	5051.86203681	Eh
Potential Energy	-4563.15422392	Eh
Kinetic Energy	2277.86644565	Eh
Virial Ratio	2.00325802
Dispersion correction	-0.033346835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.81277	-15.91280	-1.10003
y	18.09463	-18.15284	-0.05821
z	-11.14286	11.16036	0.01750
μ [Debye]			2.80031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.28777827	Eh
Final Single Point Energy	-2285.3211251
Nuclear Repulsion	4237.4503748	Eh
Dispersion correction	-0.033346835	Eh

Report data

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