epyrifenacil_CONF12_gas

Title:	epyrifenacil_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364305
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_CONF12_gas
Cl	4.961038	-2.207904	-0.509012
F	0.144122	-3.575422	-1.016076
F	-5.236425	0.159374	1.649563
F	-5.423623	0.094517	-0.483531
F	-5.643587	-1.711632	0.648338
O	3.779640	0.069038	0.779159
O	-0.808706	-2.142449	2.300271
O	-0.846754	-0.479099	-1.918450
O	2.421053	1.582510	-1.079865
O	-0.675518	2.973760	-2.134898
O	-0.142742	2.034296	-0.166753
N	-0.824676	-1.314328	0.196578
N	-2.802873	-1.418513	1.476197
N	2.583739	3.452831	0.237524
C	0.572270	-1.555558	0.090771
C	-3.471820	-0.830662	0.431637
C	-1.431586	-1.661691	1.391477
C	-1.452262	-0.739361	-0.908039
C	-2.865593	-0.497813	-0.715857
C	1.477484	-0.630768	0.572859
C	1.026942	-2.691145	-0.550163
C	-3.433343	-1.764767	2.749708
C	2.834151	-0.813519	0.372489
C	-4.957368	-0.569436	0.567930
C	2.375733	-2.914034	-0.724759
C	3.277461	-1.966370	-0.269203
C	3.471163	1.376623	0.998910
C	2.811302	2.178691	0.050128
C	3.889930	1.974973	2.165772
C	3.654902	3.333097	2.358019
C	1.516834	2.258004	-1.909902
C	2.995554	4.024819	1.364252
C	0.148705	2.398400	-1.270686
C	-2.065869	3.084389	-1.815540
C	-2.873039	2.611927	-3.002946
H	-3.402093	-0.052522	-1.536879
H	1.104387	0.251404	1.073849
H	-2.772226	-2.440121	3.278597
H	-3.586804	-0.882823	3.368462
H	-4.377897	-2.274475	2.593090
H	2.722280	-3.805874	-1.227381
H	4.402855	1.381454	2.911281
H	3.973783	3.830726	3.262346
H	1.882602	3.244610	-2.206682
H	1.420591	1.643327	-2.805473
H	2.786544	5.082726	1.466274
H	-2.271896	4.132408	-1.588494
H	-2.297753	2.500459	-0.924891
H	-2.650331	1.570024	-3.233041
H	-3.937308	2.696252	-2.781011
H	-2.670548	3.206711	-3.892843

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	1.717637
F2	C21	1.333564
F3	C24	1.333779
F4	C24	1.328080
F5	C24	1.334906
O6	C23	1.355816
O6	C27	1.361333
O7	C17	1.202087
O8	C18	1.206361
O9	C28	1.335893
O9	C31	1.401023
O10	C34	1.430840
O10	C33	1.325611
O11	C33	1.198408
N12	C18	1.394500
N12	C17	1.384480
N12	C15	1.421564
N13	C22	1.462605
N13	C16	1.372649
N13	C17	1.395257
N14	C32	1.329014
N14	C28	1.307798
C15	C20	1.380963
C15	C21	1.380971
C16	C19	1.339792
C16	C24	1.514486
C18	C19	1.446646
C19	H36	1.077123
C20	C23	1.383507
C20	H37	1.080935
C21	C25	1.378187
C22	H38	1.083006
C22	H39	1.088224
C22	H40	1.084672
C23	C26	1.391890
C25	H41	1.080788
C25	C26	1.385176
C27	C29	1.376574
C27	C28	1.406740
C29	H42	1.082192
C29	C30	1.391653
C30	H43	1.080337
C30	C32	1.378692
C31	H44	1.093278
C31	C33	1.516603
C31	H45	1.090476
C32	H46	1.083172
C34	H47	1.091944
C34	H48	1.089954
C34	C35	1.511515
C35	H49	1.090002
C35	H50	1.090429
C35	H51	1.089352

Total SCF energy

	Value	Units
Total Energy	-2285.29270920	Eh
Nuclear Repulsion	4265.34049058	Eh
Electronic Energy	-6550.63319978	Eh
One Electron Energy	-11629.77089736	Eh
Two Electron Energy	5079.13769758	Eh
Potential Energy	-4563.14143700	Eh
Kinetic Energy	2277.84872780	Eh
Virial Ratio	2.00326799
Dispersion correction	-0.032953098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60084	-0.67958	-1.28042
y	26.52576	-25.58100	0.94476
z	-2.36711	2.82368	0.45658
μ [Debye]			4.20782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.2927092	Eh
Final Single Point Energy	-2285.3256623
Nuclear Repulsion	4265.34049058	Eh
Dispersion correction	-0.032953098	Eh

Report data

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