epyrifenacil_CONF39_octanol

Title:	epyrifenacil_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364249
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_CONF39_octanol
Cl	4.944138	-2.349593	0.254298
F	0.154684	-3.883142	0.051601
F	-5.346516	-0.665211	-2.162801
F	-5.666374	-1.612495	-0.270436
F	-5.269222	0.508219	-0.376482
O	3.773507	0.160656	-0.437415
O	-1.012933	-1.409276	1.674365
O	-0.608449	-1.433348	-2.830083
O	2.328121	1.447844	1.516661
O	-0.224996	2.110119	1.004210
O	-0.153349	3.761838	2.515700
N	-0.817418	-1.396228	-0.573130
N	-2.907129	-1.076459	0.458911
N	2.459766	3.434514	0.382764
C	0.575191	-1.627140	-0.414589
C	-3.463879	-0.950375	-0.790108
C	-1.551426	-1.298272	0.597731
C	-1.327153	-1.303860	-1.862804
C	-2.743446	-1.042523	-1.917791
C	1.474411	-0.586377	-0.561549
C	1.033024	-2.888386	-0.086937
C	-3.691408	-1.089494	1.699303
C	2.824647	-0.800795	-0.342281
C	-4.951334	-0.678881	-0.896756
C	2.374517	-3.131719	0.113455
C	3.265071	-2.080094	-0.009190
C	3.423505	1.475270	-0.557298
C	2.731942	2.155770	0.456347
C	3.822821	2.187507	-1.664480
C	3.541058	3.549065	-1.733494
C	1.595155	2.138339	2.507270
C	2.856119	4.124878	-0.685416
C	0.318028	2.779571	2.002357
C	-1.363012	2.674512	0.325109
C	-2.658200	2.542951	1.090821
H	-3.185505	-0.932793	-2.895158
H	1.101663	0.387675	-0.849536
H	-4.461737	-0.327377	1.690412
H	-4.134720	-2.069806	1.864365
H	-3.033371	-0.865501	2.529642
H	2.717486	-4.124458	0.372443
H	4.359379	1.686786	-2.460546
H	3.845869	4.137844	-2.586837
H	1.337091	1.387306	3.256965
H	2.196694	2.908987	2.992178
H	2.611581	5.179915	-0.692484
H	-1.413346	2.114518	-0.607316
H	-1.154520	3.716588	0.074253
H	-3.482592	2.803074	0.425836
H	-2.817678	1.522832	1.435560
H	-2.706014	3.206883	1.951635

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	1.720849
F2	C21	1.334246
F3	C24	1.326358
F4	C24	1.332364
F5	C24	1.334520
O6	C23	1.354169
O6	C27	1.365681
O7	C17	1.208899
O8	C18	1.211995
O9	C28	1.337347
O9	C31	1.412561
O10	C34	1.440416
O10	C33	1.318840
O11	C33	1.204394
N12	C18	1.389828
N12	C17	1.385380
N12	C15	1.420498
N13	C17	1.380725
N13	C22	1.467595
N13	C16	1.373287
N14	C28	1.309458
N14	C32	1.332181
C15	C20	1.383250
C15	C21	1.381198
C16	C19	1.341337
C16	C24	1.515785
C18	C19	1.441252
C19	H36	1.078287
C20	C23	1.384627
C20	H37	1.081968
C21	C25	1.378032
C22	H40	1.082889
C22	H39	1.088477
C22	H38	1.083655
C23	C26	1.393388
C25	C26	1.383490
C25	H41	1.081773
C27	C28	1.403145
C27	C29	1.375713
C29	H42	1.082745
C29	C30	1.392118
C30	C32	1.378104
C30	H43	1.080632
C31	H45	1.091276
C31	C33	1.515641
C31	H44	1.092104
C32	H46	1.083029
C34	H47	1.088827
C34	H48	1.091934
C34	C35	1.510343
C35	H49	1.090638
C35	H51	1.088160
C35	H50	1.088541

Solvation input


CPCM Dielectric	-0.04567217Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2285.31794903	Eh
Nuclear Repulsion	4271.19158470	Eh
Electronic Energy	-6556.50953373	Eh
One Electron Energy	-11640.40439576	Eh
Two Electron Energy	5083.89486202	Eh
Potential Energy	-4563.10138210	Eh
Kinetic Energy	2277.78343307	Eh
Virial Ratio	2.00330783
Dispersion correction	-0.033805743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.53910	-2.12882	-1.58972
y	28.07601	-27.51862	0.55739
z	8.57545	-9.21568	-0.64023
μ [Debye]			4.58072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31794903	Eh
Final Single Point Energy	-2285.35175477
CPCM Dielectric	-0.04567217	Eh
Nuclear Repulsion	4271.1915847	Eh
Dispersion correction	-0.033805743	Eh

Report data

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