epyrifenacil_CONF15_gas

Title:	epyrifenacil_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364302
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_CONF15_gas
Cl	5.005184	-2.247192	-0.518372
F	0.210951	-3.695088	-1.019046
F	-5.341171	0.089918	-0.635688
F	-5.626117	-1.714271	0.486983
F	-5.202253	0.146365	1.501266
O	3.783254	0.039966	0.712489
O	-0.835945	-2.237376	2.250695
O	-0.744156	-0.565410	-1.961644
O	2.238270	1.498264	-1.081125
O	-0.852379	3.118748	-1.790341
O	-0.270760	1.929666	0.010789
N	-0.791809	-1.418383	0.145026
N	-2.797844	-1.479096	1.380369
N	2.460859	3.386347	0.194865
C	0.606709	-1.660642	0.072119
C	-3.431845	-0.879044	0.320700
C	-1.429859	-1.748145	1.327254
C	-1.380654	-0.823599	-0.970056
C	-2.794142	-0.559608	-0.813598
C	1.496401	-0.718395	0.547973
C	1.079539	-2.796420	-0.554430
C	-3.459089	-1.802282	2.644236
C	2.854632	-0.875018	0.339962
C	-4.913808	-0.586783	0.424529
C	2.432214	-3.001798	-0.720218
C	3.317717	-2.031209	-0.280765
C	3.454445	1.344575	0.917894
C	2.706412	2.114786	0.007929
C	3.946441	1.978278	2.037570
C	3.696262	3.333890	2.224162
C	1.268470	2.163704	-1.844300
C	2.943949	3.991156	1.274480
C	-0.019959	2.378360	-1.073523
C	-2.149190	3.372126	-1.241084
C	-2.954733	4.113940	-2.279680
H	-3.300842	-0.105863	-1.648869
H	1.106061	0.161115	1.040129
H	-2.835104	-2.507913	3.178869
H	-3.581776	-0.916353	3.264862
H	-4.422915	-2.269312	2.474199
H	2.794084	-3.895216	-1.208728
H	4.528217	1.410984	2.752111
H	4.073480	3.855368	3.091850
H	1.629744	3.119991	-2.230282
H	1.056997	1.506293	-2.688872
H	2.716417	5.045418	1.373097
H	-2.049125	3.958356	-0.325082
H	-2.629570	2.428635	-0.972460
H	-2.492998	5.064509	-2.543077
H	-3.071076	3.525398	-3.188888
H	-3.949319	4.323332	-1.887022

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	1.717746
F2	C21	1.333386
F3	C24	1.328391
F4	C24	1.335108
F5	C24	1.334192
O6	C23	1.355843
O6	C27	1.360996
O7	C17	1.202008
O8	C18	1.206250
O9	C28	1.336149
O9	C31	1.402055
O10	C34	1.430945
O10	C33	1.324736
O11	C33	1.199983
N12	C17	1.383298
N12	C18	1.394243
N12	C15	1.421217
N13	C22	1.462550
N13	C17	1.395203
N13	C16	1.372923
N14	C32	1.328435
N14	C28	1.308476
C15	C20	1.380514
C15	C21	1.380624
C16	C24	1.514071
C16	C19	1.339902
C18	C19	1.446416
C19	H36	1.077176
C20	C23	1.382964
C20	H37	1.080796
C21	C25	1.378186
C22	H38	1.083100
C22	H39	1.088622
C22	H40	1.084431
C23	C26	1.391592
C25	H41	1.080642
C25	C26	1.385380
C27	C29	1.377430
C27	C28	1.407414
C29	H42	1.082060
C29	C30	1.391075
C30	H43	1.080331
C30	C32	1.378357
C31	H44	1.092697
C31	C33	1.516649
C31	H45	1.090968
C32	H46	1.083035
C34	H47	1.092126
C34	H48	1.092291
C34	C35	1.509261
C35	H49	1.089109
C35	H50	1.089301
C35	H51	1.089599

Total SCF energy

	Value	Units
Total Energy	-2285.29363962	Eh
Nuclear Repulsion	4259.08835206	Eh
Electronic Energy	-6544.38199168	Eh
One Electron Energy	-11617.27275780	Eh
Two Electron Energy	5072.89076612	Eh
Potential Energy	-4563.14664762	Eh
Kinetic Energy	2277.85300799	Eh
Virial Ratio	2.00326651
Dispersion correction	-0.032316000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.44557	0.15817	-1.28740
y	31.00417	-29.82881	1.17535
z	0.60389	-0.08245	0.52144
μ [Debye]			4.62492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.29363962	Eh
Final Single Point Energy	-2285.32595562
Nuclear Repulsion	4259.08835206	Eh
Dispersion correction	-0.032316000	Eh

Report data

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