epyrifenacil_CONF5_gas

Title:	epyrifenacil_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364284
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_CONF5_gas
Cl	4.895881	-2.295014	-0.476944
F	0.063989	-3.595161	-1.012490
F	-5.583388	-0.582412	-0.781418
F	-5.581272	-2.076641	0.760346
F	-5.476046	0.018363	1.272165
O	3.739135	0.025913	0.740429
O	-0.883603	-2.178772	2.248032
O	-0.882707	-0.427280	-1.936738
O	2.298724	1.518111	-1.103050
O	-0.523666	3.521600	-1.900580
O	-0.200640	2.208175	-0.112863
N	-0.880799	-1.312356	0.157950
N	-2.865955	-1.438730	1.418926
N	2.615673	3.424573	0.125974
C	0.513758	-1.562093	0.060325
C	-3.553782	-0.981074	0.322339
C	-1.497322	-1.684080	1.340339
C	-1.504899	-0.748006	-0.955133
C	-2.942060	-0.632110	-0.817923
C	1.425351	-0.639294	0.530787
C	0.957413	-2.716812	-0.554824
C	-3.494822	-1.784382	2.693289
C	2.781071	-0.847783	0.346147
C	-5.063025	-0.902774	0.396882
C	2.303165	-2.965465	-0.710282
C	3.213372	-2.021526	-0.263791
C	3.474828	1.348123	0.915963
C	2.787775	2.136302	-0.024990
C	3.979938	1.977788	2.031809
C	3.804338	3.349541	2.182602
C	1.409843	2.234123	-1.917714
C	3.112855	4.026712	1.200970
C	0.148533	2.637115	-1.176986
C	-1.751207	4.036178	-1.377827
C	-2.920655	3.109519	-1.627722
H	-3.488316	-0.283242	-1.678472
H	1.057216	0.257586	1.009799
H	-4.274583	-1.075166	2.944786
H	-3.903908	-2.792791	2.676904
H	-2.739070	-1.737750	3.468183
H	2.641290	-3.873217	-1.189504
H	4.514872	1.394732	2.770065
H	4.193504	3.868550	3.046500
H	1.877321	3.117747	-2.357765
H	1.132287	1.549828	-2.721131
H	2.947679	5.094952	1.269297
H	-1.893727	4.982513	-1.898378
H	-1.643362	4.249476	-0.313056
H	-3.842986	3.598319	-1.311798
H	-3.015649	2.867716	-2.686028
H	-2.824355	2.183058	-1.064689

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	1.717867
F2	C21	1.333852
F3	C24	1.327328
F4	C24	1.333660
F5	C24	1.336114
O6	C23	1.355245
O6	C27	1.359746
O7	C17	1.202197
O8	C18	1.205627
O9	C28	1.335494
O9	C31	1.402305
O10	C34	1.430006
O10	C33	1.325803
O11	C33	1.199279
N12	C18	1.395330
N12	C17	1.384313
N12	C15	1.420102
N13	C22	1.462515
N13	C16	1.372974
N13	C17	1.392670
N14	C32	1.328675
N14	C28	1.308454
C15	C20	1.379817
C15	C21	1.381526
C16	C19	1.340215
C16	C24	1.513110
C18	C19	1.448341
C19	H36	1.077334
C20	C23	1.384029
C20	H37	1.081374
C21	C25	1.377332
C22	H40	1.083419
C22	H38	1.083635
C22	H39	1.088351
C23	C26	1.391611
C25	H41	1.080739
C25	C26	1.385226
C27	C29	1.377217
C27	C28	1.406649
C29	H42	1.082188
C29	C30	1.391143
C30	H43	1.080343
C30	C32	1.378518
C31	H44	1.092233
C31	C33	1.517229
C31	H45	1.091227
C32	H46	1.083092
C34	H48	1.091267
C34	H47	1.089420
C34	C35	1.512863
C35	H50	1.089727
C35	H49	1.090609
C35	H51	1.088398

Total SCF energy

	Value	Units
Total Energy	-2285.29261481	Eh
Nuclear Repulsion	4244.38710369	Eh
Electronic Energy	-6529.67971850	Eh
One Electron Energy	-11587.98481831	Eh
Two Electron Energy	5058.30509981	Eh
Potential Energy	-4563.15283554	Eh
Kinetic Energy	2277.86022073	Eh
Virial Ratio	2.00326288
Dispersion correction	-0.032338501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.60125	-1.77258	-1.17134
y	30.95654	-29.78757	1.16897
z	2.01600	-1.46518	0.55082
μ [Debye]			4.43318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.29261481	Eh
Final Single Point Energy	-2285.32495331
Nuclear Repulsion	4244.38710369	Eh
Dispersion correction	-0.032338501	Eh

Report data

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