epyrifenacil_CONF120_octanol

Title:	epyrifenacil_CONF120_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364275
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_CONF120_octanol
Cl	4.574299	-1.696548	0.757231
F	-0.243117	-3.137038	0.785454
F	-5.486155	0.584998	-2.063383
F	-5.608378	-1.502198	-2.529461
F	-5.916279	-0.856781	-0.512772
O	3.537568	0.407140	-0.895654
O	-1.174388	0.788667	0.494357
O	-0.968090	-2.868309	-2.168639
O	2.232719	1.882767	0.994257
O	1.140629	0.393405	2.748271
O	0.330246	2.106559	3.941469
N	-1.083773	-1.064750	-0.798879
N	-3.106680	0.093089	-0.476428
N	2.371758	3.782958	-0.288085
C	0.287395	-1.219898	-0.459682
C	-3.711465	-0.788759	-1.338196
C	-1.754313	-0.002361	-0.213592
C	-1.641942	-1.987534	-1.680104
C	-3.045945	-1.788321	-1.934914
C	1.237680	-0.320905	-0.911055
C	0.677066	-2.276101	0.344291
C	-3.795644	1.232818	0.137900
C	2.558639	-0.453524	-0.519225
C	-5.194286	-0.634793	-1.613391
C	1.994433	-2.455271	0.706409
C	2.930207	-1.528634	0.282311
C	3.243675	1.724454	-1.104552
C	2.603138	2.504979	-0.126043
C	3.649306	2.336986	-2.266193
C	3.417195	3.701407	-2.426951
C	1.446709	2.597596	1.921463
C	2.771173	4.375052	-1.414225
C	0.914298	1.666976	2.981810
C	0.682626	-0.570710	3.715992
C	-0.787460	-0.890143	3.578359
H	-3.526516	-2.478550	-2.609635
H	0.934338	0.492975	-1.558488
H	-3.835124	2.079421	-0.544667
H	-4.794552	0.961873	0.457580
H	-3.251511	1.530048	1.026101
H	2.279626	-3.291466	1.330768
H	4.150618	1.759718	-3.032872
H	3.730563	4.217348	-3.323372
H	2.025829	3.380630	2.418725
H	0.592820	3.083976	1.440306
H	2.565263	5.435362	-1.496397
H	0.918421	-0.223251	4.723053
H	1.287223	-1.454763	3.520178
H	-1.422732	-0.026771	3.771122
H	-1.027124	-1.285967	2.593048
H	-1.043111	-1.657949	4.309954

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	1.719530
F2	C21	1.335131
F3	C24	1.332505
F4	C24	1.327798
F5	C24	1.334884
O6	C23	1.356740
O6	C27	1.365770
O7	C17	1.209640
O8	C18	1.211820
O9	C28	1.333953
O9	C31	1.410143
O10	C33	1.314439
O10	C34	1.440753
O11	C33	1.206356
N12	C18	1.392710
N12	C15	1.420995
N12	C17	1.385949
N13	C16	1.373341
N13	C22	1.466647
N13	C17	1.380974
N14	C28	1.308826
N14	C32	1.333529
C15	C21	1.383395
C15	C20	1.383824
C16	C24	1.515980
C16	C19	1.340938
C18	C19	1.440777
C19	H36	1.078245
C20	C23	1.384215
C20	H37	1.083322
C21	C25	1.377929
C22	H39	1.083247
C22	H38	1.088206
C22	H40	1.083202
C23	C26	1.391540
C25	C26	1.383542
C25	H41	1.081842
C27	C28	1.406054
C27	C29	1.374461
C29	H42	1.082751
C29	C30	1.393328
C30	C32	1.377228
C30	H43	1.080724
C31	C33	1.507929
C31	H44	1.093523
C31	H45	1.094168
C32	H46	1.083240
C34	H47	1.091100
C34	H48	1.088775
C34	C35	1.510673
C35	H50	1.088556
C35	H51	1.090924
C35	H49	1.089100

Solvation input


CPCM Dielectric	-0.04458767Eh
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	-2285.31848430	Eh
Nuclear Repulsion	4262.49644825	Eh
Electronic Energy	-6547.81493256	Eh
One Electron Energy	-11623.92149015	Eh
Two Electron Energy	5076.10655759	Eh
Potential Energy	-4563.07964294	Eh
Kinetic Energy	2277.76115863	Eh
Virial Ratio	2.00331787
Dispersion correction	-0.033584470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.67843	-10.97961	-1.30119
y	18.54091	-17.70911	0.83180
z	15.47340	-16.54372	-1.07032
μ [Debye]			4.77599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.3184843	Eh
Final Single Point Energy	-2285.35206877
CPCM Dielectric	-0.04458767	Eh
Nuclear Repulsion	4262.49644825	Eh
Dispersion correction	-0.033584470	Eh

Report data

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