epyrifenacil_CONF112_octanol

Title:	epyrifenacil_CONF112_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364277
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_CONF112_octanol
Cl	4.613735	-1.400084	-1.142863
F	-0.204225	-2.797084	-1.555338
F	-5.579195	0.555174	1.193553
F	-5.932948	-1.497950	0.692829
F	-5.323945	-0.951677	2.691592
O	3.538181	0.301306	0.910130
O	-1.016415	-3.044204	1.425061
O	-1.136147	0.959166	-0.690076
O	2.278358	2.141990	-0.636562
O	1.390977	1.073693	-2.770259
O	0.534116	2.980404	-3.571782
N	-1.078113	-1.048859	0.370151
N	-3.020445	-1.977224	1.317719
N	2.284020	3.695366	1.056782
C	0.302071	-1.180085	0.060174
C	-3.691209	-0.824231	0.993421
C	-1.666834	-2.089529	1.068353
C	-1.725026	0.107047	-0.058888
C	-3.108773	0.188106	0.333728
C	1.240992	-0.403015	0.712613
C	0.710157	-2.050135	-0.933301
C	-3.638107	-3.120720	1.996402
C	2.572246	-0.459501	0.335915
C	-5.145925	-0.683080	1.398648
C	2.034862	-2.154605	-1.297204
C	2.961507	-1.340789	-0.667708
C	3.204147	1.528405	1.411670
C	2.576349	2.499838	0.612327
C	3.534306	1.858391	2.703689
C	3.237999	3.138442	3.168541
C	1.511414	3.026078	-1.422658
C	2.607812	4.013119	2.311271
C	1.092344	2.352279	-2.706254
C	1.061569	0.356748	-3.976196
C	-0.392747	-0.044732	-4.046657
H	-3.640571	1.089823	0.075101
H	0.918121	0.261432	1.504962
H	-3.096050	-4.020045	1.726317
H	-3.602987	-3.004172	3.078099
H	-4.661326	-3.261383	1.668188
H	2.333519	-2.841576	-2.077704
H	4.021359	1.128953	3.338631
H	3.487720	3.435224	4.177248
H	0.605985	3.351530	-0.901424
H	2.077001	3.925719	-1.682086
H	2.353066	5.016208	2.630940
H	1.701386	-0.523554	-3.946344
H	1.349649	0.948609	-4.846418
H	-0.681066	-0.678623	-3.209679
H	-1.062903	0.812795	-4.082342
H	-0.546094	-0.619749	-4.960940

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	1.720217
F2	C21	1.334525
F3	C24	1.327803
F4	C24	1.334765
F5	C24	1.332494
O6	C23	1.357048
O6	C27	1.367075
O7	C17	1.209004
O8	C18	1.212965
O9	C28	1.332883
O9	C31	1.409880
O10	C34	1.441112
O10	C33	1.314557
O11	C33	1.206357
N12	C15	1.420639
N12	C17	1.384584
N12	C18	1.392368
N13	C16	1.372766
N13	C17	1.380963
N13	C22	1.466186
N14	C28	1.308543
N14	C32	1.333998
C15	C21	1.382213
C15	C20	1.382421
C16	C24	1.516684
C16	C19	1.341362
C18	C19	1.440650
C19	H36	1.078328
C20	C23	1.384677
C20	H37	1.083306
C21	C25	1.377746
C22	H39	1.088524
C22	H38	1.084231
C22	H40	1.083738
C23	C26	1.391205
C25	H41	1.081807
C25	C26	1.384642
C27	C29	1.373757
C27	C28	1.405974
C29	H42	1.082798
C29	C30	1.393706
C30	H43	1.080708
C30	C32	1.377355
C31	H45	1.093867
C31	C33	1.509054
C31	H44	1.094260
C32	H46	1.083177
C34	H47	1.088664
C34	H48	1.091135
C34	C35	1.510360
C35	H51	1.090905
C35	H50	1.088915
C35	H49	1.088796

Solvation input


CPCM Dielectric	-0.04493158Eh
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	-2285.31909866	Eh
Nuclear Repulsion	4242.13745808	Eh
Electronic Energy	-6527.45655674	Eh
One Electron Energy	-11583.66953889	Eh
Two Electron Energy	5056.21298215	Eh
Potential Energy	-4563.07917981	Eh
Kinetic Energy	2277.76008115	Eh
Virial Ratio	2.00331862
Dispersion correction	-0.033112312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.80120	-12.06648	-1.26528
y	10.94880	-11.97503	-1.02623
z	-8.11023	10.09124	1.98101
μ [Debye]			6.51935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31909866	Eh
Final Single Point Energy	-2285.35221097
CPCM Dielectric	-0.04493158	Eh
Nuclear Repulsion	4242.13745808	Eh
Dispersion correction	-0.033112312	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License