epyrifenacil_CONF124_octanol

Title:	epyrifenacil_CONF124_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364273
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_CONF124_octanol
Cl	4.643612	-1.851101	0.719673
F	-0.224182	-3.101340	0.724931
F	-5.602546	-1.587020	-2.254749
F	-5.733792	-0.595903	-0.361571
F	-5.440073	0.546522	-2.169219
O	3.683525	0.323076	-0.900736
O	-0.986904	0.873021	0.328524
O	-0.932908	-2.880095	-2.200792
O	2.388650	1.658411	1.112386
O	-0.247407	1.545343	3.417437
O	1.213924	-0.025436	2.771753
N	-0.974660	-1.028383	-0.891308
N	-2.946781	0.226399	-0.624995
N	2.597355	3.662152	0.010871
C	0.388673	-1.225662	-0.541953
C	-3.610333	-0.719693	-1.368022
C	-1.601674	0.081647	-0.349495
C	-1.575815	-1.972280	-1.721062
C	-2.989521	-1.772621	-1.918325
C	1.373070	-0.357106	-0.978669
C	0.733265	-2.287938	0.274912
C	-3.586801	1.458777	-0.153615
C	2.681566	-0.529261	-0.561455
C	-5.110327	-0.582068	-1.541261
C	2.040670	-2.521186	0.640023
C	3.011164	-1.625454	0.228875
C	3.432502	1.663599	-0.978415
C	2.794731	2.368724	0.058559
C	3.872430	2.371268	-2.072250
C	3.676638	3.749819	-2.110092
C	1.455743	2.239785	1.996973
C	3.028660	4.344700	-1.050113
C	0.805442	1.105008	2.752694
C	-0.977977	0.623171	4.246760
C	-1.953752	-0.220994	3.459859
H	-3.513887	-2.513572	-2.500318
H	1.107902	0.471076	-1.624768
H	-4.457448	1.244788	0.457665
H	-2.881900	2.000292	0.463003
H	-3.857781	2.096314	-0.991246
H	2.289223	-3.365002	1.269639
H	4.367669	1.853819	-2.884254
H	4.015418	4.336552	-2.952145
H	1.947702	2.911026	2.709436
H	0.699909	2.824804	1.469273
H	2.849854	5.412954	-1.037443
H	-1.508614	1.259959	4.952861
H	-0.285025	0.001053	4.815244
H	-1.455520	-0.913834	2.782523
H	-2.543250	-0.814226	4.160560
H	-2.647685	0.395911	2.887857

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	1.719502
F2	C21	1.334483
F3	C24	1.327130
F4	C24	1.334379
F5	C24	1.332959
O6	C23	1.358496
O6	C27	1.366034
O7	C17	1.209928
O8	C18	1.211445
O9	C28	1.334166
O9	C31	1.410959
O10	C34	1.439413
O10	C33	1.320708
O11	C33	1.202133
N12	C18	1.393133
N12	C17	1.385234
N12	C15	1.421142
N13	C17	1.380640
N13	C22	1.466486
N13	C16	1.373856
N14	C28	1.309270
N14	C32	1.333260
C15	C21	1.383634
C15	C20	1.383527
C16	C19	1.340484
C16	C24	1.516224
C18	C19	1.441298
C19	H36	1.078278
C20	C23	1.384148
C20	H37	1.083348
C21	C25	1.377323
C22	H38	1.085118
C22	H40	1.086973
C22	H39	1.081823
C23	C26	1.391005
C25	H41	1.081767
C25	C26	1.383198
C27	C28	1.406865
C27	C29	1.375066
C29	H42	1.082758
C29	C30	1.392900
C30	C32	1.377430
C30	H43	1.080778
C31	H44	1.095533
C31	H45	1.091787
C31	C33	1.510538
C32	H46	1.083189
C34	H48	1.091049
C34	H47	1.088877
C34	C35	1.511279
C35	H49	1.089517
C35	H50	1.091061
C35	H51	1.090551

Solvation input


CPCM Dielectric	-0.04518346Eh
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	-2285.31741524	Eh
Nuclear Repulsion	4269.60505143	Eh
Electronic Energy	-6554.92246667	Eh
One Electron Energy	-11639.52464833	Eh
Two Electron Energy	5084.60218166	Eh
Potential Energy	-4563.08340173	Eh
Kinetic Energy	2277.76598649	Eh
Virial Ratio	2.00331528
Dispersion correction	-0.033394341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.19700	-6.59183	-2.39483
y	23.04955	-20.60473	2.44482
z	16.09366	-16.34447	-0.25081
μ [Debye]			8.72222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31741524	Eh
Final Single Point Energy	-2285.35080958
CPCM Dielectric	-0.04518346	Eh
Nuclear Repulsion	4269.60505143	Eh
Dispersion correction	-0.033394341	Eh

Report data

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