epyrifenacil_CONF17_gas

Title:	epyrifenacil_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364300
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_CONF17_gas
Cl	5.018095	-2.250707	-0.579378
F	0.227463	-3.697135	-1.122468
F	-5.615055	-1.664206	0.435163
F	-5.167813	0.186462	1.456224
F	-5.311609	0.141935	-0.680175
O	3.787972	0.008054	0.699050
O	-0.832762	-2.274166	2.176354
O	-0.722903	-0.550939	-2.014600
O	2.231385	1.529671	-1.026360
O	-0.842879	3.197887	-1.687498
O	-0.301786	1.889735	0.042209
N	-0.781577	-1.435601	0.078977
N	-2.784267	-1.471831	1.320581
N	2.426258	3.358882	0.337760
C	0.616047	-1.682348	0.007650
C	-3.411973	-0.854937	0.266582
C	-1.421710	-1.765559	1.259812
C	-1.362495	-0.816140	-1.027235
C	-2.772445	-0.536398	-0.866683
C	1.503350	-0.750680	0.508113
C	1.092224	-2.804974	-0.639344
C	-3.448089	-1.790280	2.583980
C	2.862483	-0.900684	0.302894
C	-4.889971	-0.545104	0.375720
C	2.446298	-3.003973	-0.805058
C	3.329617	-2.042066	-0.342621
C	3.446408	1.298155	0.965146
C	2.689510	2.100942	0.090961
C	3.930784	1.884490	2.113416
C	3.662445	3.226446	2.363600
C	1.268118	2.224925	-1.770656
C	2.900657	3.917786	1.446030
C	-0.028842	2.405713	-1.006058
C	-2.143574	3.435427	-1.140559
C	-2.881567	4.354018	-2.083642
H	-3.274026	-0.068736	-1.697290
H	1.108518	0.115264	1.020089
H	-2.813838	-2.475795	3.131716
H	-3.590985	-0.899157	3.191118
H	-4.401737	-2.278259	2.414396
H	2.811282	-3.886731	-1.310745
H	4.519965	1.291513	2.800736
H	4.032474	3.711486	3.255108
H	1.631916	3.196556	-2.113371
H	1.065788	1.602467	-2.643595
H	2.657884	4.962803	1.595410
H	-2.048438	3.882424	-0.148531
H	-2.672911	2.486856	-1.021457
H	-3.000469	3.905084	-3.069247
H	-3.875769	4.559572	-1.687382
H	-2.365350	5.306482	-2.200073

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	1.717714
F2	C21	1.333106
F3	C24	1.334792
F4	C24	1.334119
F5	C24	1.328426
O6	C27	1.360821
O6	C23	1.356198
O7	C17	1.202327
O8	C18	1.205943
O9	C28	1.335902
O9	C31	1.401869
O10	C34	1.430865
O10	C33	1.324597
O11	C33	1.199831
N12	C18	1.394598
N12	C17	1.383117
N12	C15	1.421029
N13	C22	1.462274
N13	C16	1.373130
N13	C17	1.395181
N14	C32	1.328793
N14	C28	1.308673
C15	C20	1.380498
C15	C21	1.380447
C16	C24	1.514063
C16	C19	1.339684
C18	C19	1.446372
C19	H36	1.077125
C20	C23	1.382700
C20	H37	1.080681
C21	C25	1.378615
C22	H38	1.082691
C22	H39	1.087721
C22	H40	1.084586
C23	C26	1.391997
C25	H41	1.080830
C25	C26	1.385412
C27	C29	1.377292
C27	C28	1.407679
C29	C30	1.391202
C29	H42	1.082204
C30	H43	1.080265
C30	C32	1.378480
C31	H44	1.092643
C31	C33	1.516377
C31	H45	1.091061
C32	H46	1.083196
C34	H47	1.092235
C34	H48	1.092781
C34	C35	1.509254
C35	H51	1.089598
C35	H49	1.089540
C35	H50	1.089822

Total SCF energy

	Value	Units
Total Energy	-2285.29376868	Eh
Nuclear Repulsion	4260.10414326	Eh
Electronic Energy	-6545.39791194	Eh
One Electron Energy	-11619.31403220	Eh
Two Electron Energy	5073.91612026	Eh
Potential Energy	-4563.14700262	Eh
Kinetic Energy	2277.85323394	Eh
Virial Ratio	2.00326647
Dispersion correction	-0.032282919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.42046	0.16295	-1.25751
y	31.47341	-30.23243	1.24098
z	1.92068	-1.34588	0.57480
μ [Debye]			4.72238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.29376868	Eh
Final Single Point Energy	-2285.3260516
Nuclear Repulsion	4260.10414326	Eh
Dispersion correction	-0.032282919	Eh

Report data

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