epyrifenacil_CONF22_gas

Title:	epyrifenacil_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364295
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_CONF22_gas
Cl	5.054478	-2.314481	0.577242
F	0.335737	-4.039294	0.322550
F	-5.019643	-0.430953	-2.393248
F	-5.583699	-1.394649	-0.563989
F	-4.943919	0.668939	-0.556299
O	3.822734	0.094397	-0.372454
O	-0.904665	-1.088498	1.664260
O	-0.489425	-2.145396	-2.726685
O	2.038186	1.329428	1.358196
O	-0.985795	3.111583	1.872514
O	-0.462022	1.745742	0.181967
N	-0.692422	-1.612777	-0.529720
N	-2.763315	-0.946928	0.368360
N	2.242470	3.308593	0.227941
C	0.698333	-1.815687	-0.324199
C	-3.288171	-0.969008	-0.901959
C	-1.411528	-1.201079	0.577814
C	-1.188396	-1.756493	-1.827648
C	-2.576331	-1.361794	-1.966546
C	1.571135	-0.768336	-0.542395
C	1.180107	-3.027543	0.127430
C	-3.519297	-0.581872	1.563229
C	2.913623	-0.903782	-0.242251
C	-4.721613	-0.528358	-1.104244
C	2.522632	-3.199861	0.390492
C	3.384874	-2.130179	0.217566
C	3.430667	1.386996	-0.529845
C	2.560574	2.045437	0.358298
C	3.963073	2.121218	-1.566122
C	3.634902	3.467508	-1.692177
C	1.004989	1.920519	2.100252
C	2.766331	4.011834	-0.770891
C	-0.210101	2.238111	1.246961
C	-2.190007	3.519919	1.216541
C	-2.840016	4.584648	2.066363
H	-2.992720	-1.380712	-2.959959
H	1.170307	0.161431	-0.919873
H	-3.510585	0.494479	1.729007
H	-4.542411	-0.932771	1.500175
H	-3.057381	-1.059167	2.419651
H	2.892004	-4.151836	0.744570
H	4.634724	1.638557	-2.263962
H	4.039248	4.066455	-2.495179
H	0.715001	1.173960	2.842082
H	1.337547	2.820763	2.620862
H	2.473927	5.053208	-0.826173
H	-2.852005	2.659624	1.086419
H	-1.955972	3.900064	0.220162
H	-3.764313	4.914415	1.592824
H	-3.087178	4.212850	3.060211
H	-2.193137	5.454191	2.177436

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	1.717822
F2	C21	1.332168
F3	C24	1.326590
F4	C24	1.336236
F5	C24	1.335359
O6	C23	1.356391
O6	C27	1.359890
O7	C17	1.204138
O8	C18	1.203359
O9	C28	1.336171
O9	C31	1.402687
O10	C34	1.430792
O10	C33	1.325131
O11	C33	1.200043
N12	C17	1.383199
N12	C18	1.396876
N12	C15	1.420426
N13	C22	1.460304
N13	C17	1.391327
N13	C16	1.374653
N14	C28	1.309101
N14	C32	1.329151
C15	C20	1.380702
C15	C21	1.380098
C16	C19	1.339531
C16	C24	1.513224
C18	C19	1.449636
C19	H36	1.077315
C20	C23	1.382283
C20	H37	1.080564
C21	C25	1.378865
C22	H38	1.089077
C22	H39	1.083452
C22	H40	1.083806
C23	C26	1.391962
C25	C26	1.384769
C25	H41	1.080770
C27	C28	1.406913
C27	C29	1.377101
C29	H42	1.082154
C29	C30	1.391432
C30	C32	1.378214
C30	H43	1.080299
C31	H45	1.091819
C31	C33	1.518359
C31	H44	1.091675
C32	H46	1.083059
C34	H47	1.093289
C34	H48	1.091812
C34	C35	1.509423
C35	H49	1.089638
C35	H51	1.089447
C35	H50	1.089521

Total SCF energy

	Value	Units
Total Energy	-2285.29294235	Eh
Nuclear Repulsion	4261.65984440	Eh
Electronic Energy	-6546.95278676	Eh
One Electron Energy	-11622.25407335	Eh
Two Electron Energy	5075.30128659	Eh
Potential Energy	-4563.14008297	Eh
Kinetic Energy	2277.84714062	Eh
Virial Ratio	2.00326879
Dispersion correction	-0.032300054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.74337	1.54434	-1.19904
y	35.34804	-33.56270	1.78534
z	12.40425	-11.75157	0.65268
μ [Debye]			5.71261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.29294235	Eh
Final Single Point Energy	-2285.32524241
Nuclear Repulsion	4261.6598444	Eh
Dispersion correction	-0.032300054	Eh

Report data

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