epyrifenacil_CONF92_octanol

Title:	epyrifenacil_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364239
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_CONF92_octanol
Cl	4.542808	-1.252124	-1.199432
F	-0.238070	-2.739878	-1.659741
F	-5.990815	-1.689853	0.689760
F	-5.389017	-1.176565	2.700311
F	-5.683392	0.357530	1.237475
O	3.448214	0.290561	0.968363
O	-1.040014	-3.150049	1.344036
O	-1.251555	0.928075	-0.615601
O	2.246384	2.212199	-0.521961
O	1.176756	1.229117	-2.607898
O	0.754637	3.229563	-3.525967
N	-1.145546	-1.117882	0.366135
N	-3.065680	-2.119706	1.285832
N	2.217829	3.684427	1.241534
C	0.236850	-1.205190	0.046024
C	-3.763318	-0.971824	1.002278
C	-1.710456	-2.195712	1.025474
C	-1.819278	0.039418	-0.017586
C	-3.204454	0.074319	0.376436
C	1.162962	-0.441361	0.733811
C	0.659323	-2.009185	-0.995886
C	-3.655633	-3.295123	1.933217
C	2.493361	-0.449733	0.350463
C	-5.220338	-0.874428	1.413129
C	1.983356	-2.058900	-1.374871
C	2.895209	-1.260674	-0.707013
C	3.102061	1.491857	1.521998
C	2.508725	2.506553	0.751155
C	3.391645	1.755110	2.838685
C	3.093015	3.014918	3.354901
C	1.555972	3.163847	-1.301310
C	2.503371	3.937980	2.519777
C	1.131291	2.542922	-2.609001
C	0.744898	0.517982	-3.781900
C	1.879581	0.333056	-4.760105
H	-3.755832	0.972533	0.148844
H	0.830592	0.173136	1.561855
H	-4.676077	-3.449531	1.603300
H	-3.095580	-4.174589	1.637536
H	-3.621495	-3.208535	3.017431
H	2.290531	-2.688107	-2.199752
H	3.852073	0.991260	3.452581
H	3.311632	3.260113	4.384428
H	0.653097	3.522923	-0.796276
H	2.179010	4.035898	-1.514225
H	2.250575	4.928505	2.877831
H	-0.103359	1.025724	-4.242259
H	0.393552	-0.442144	-3.409463
H	2.725110	-0.177221	-4.296952
H	1.535377	-0.280325	-5.593756
H	2.226988	1.282304	-5.168438

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	1.719631
F2	C21	1.334140
F3	C24	1.334847
F4	C24	1.332883
F5	C24	1.327778
O6	C23	1.357048
O6	C27	1.367277
O7	C17	1.209022
O8	C18	1.212288
O9	C28	1.332776
O9	C31	1.410563
O10	C33	1.314592
O10	C34	1.438921
O11	C33	1.205890
N12	C18	1.393018
N12	C17	1.384041
N12	C15	1.421658
N13	C17	1.382098
N13	C22	1.465864
N13	C16	1.372856
N14	C28	1.308617
N14	C32	1.334065
C15	C21	1.382197
C15	C20	1.383535
C16	C19	1.341053
C16	C24	1.516968
C18	C19	1.440550
C19	H36	1.078241
C20	H37	1.083390
C20	C23	1.384553
C21	C25	1.378102
C22	H40	1.088202
C22	H39	1.083765
C22	H38	1.083510
C23	C26	1.391892
C25	H41	1.081983
C25	C26	1.383718
C27	C29	1.373618
C27	C28	1.405651
C29	C30	1.393835
C29	H42	1.082741
C30	H43	1.080666
C30	C32	1.377373
C31	H45	1.092695
C31	C33	1.508628
C31	H44	1.095070
C32	H46	1.083166
C34	H48	1.088115
C34	H47	1.090538
C34	C35	1.509499
C35	H51	1.090183
C35	H50	1.090728
C35	H49	1.090785

Solvation input


CPCM Dielectric	-0.04527645Eh
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	-2285.31897099	Eh
Nuclear Repulsion	4216.62472402	Eh
Electronic Energy	-6501.94369501	Eh
One Electron Energy	-11532.53191498	Eh
Two Electron Energy	5030.58821997	Eh
Potential Energy	-4563.07991298	Eh
Kinetic Energy	2277.76094199	Eh
Virial Ratio	2.00331818
Dispersion correction	-0.032212113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.24226	-17.62154	-1.37928
y	12.04626	-13.21460	-1.16834
z	-9.09607	11.11446	2.01839
μ [Debye]			6.88696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31897099	Eh
Final Single Point Energy	-2285.3511831
CPCM Dielectric	-0.04527645	Eh
Nuclear Repulsion	4216.62472402	Eh
Dispersion correction	-0.032212113	Eh

Report data

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