epyrifenacil_CONF3_octanol

Title:	epyrifenacil_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364254
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_CONF3_octanol
Cl	4.907877	-2.262577	-0.603037
F	0.085298	-3.662123	-0.971574
F	-5.322040	0.215811	1.382703
F	-5.557015	-0.524280	-0.613406
F	-5.594302	-1.896756	1.030506
O	3.747338	0.044470	0.621954
O	-0.822804	-2.181666	2.326579
O	-0.897288	-0.623807	-1.922078
O	2.290916	1.567247	-1.162461
O	-0.514595	3.570903	-2.014329
O	-0.263092	2.145543	-0.304852
N	-0.863277	-1.382778	0.214169
N	-2.803917	-1.398730	1.536256
N	2.502941	3.423148	0.169225
C	0.531276	-1.623395	0.091973
C	-3.511502	-0.967401	0.442556
C	-1.459065	-1.693007	1.422022
C	-1.511165	-0.872122	-0.906182
C	-2.930728	-0.702126	-0.737141
C	1.441390	-0.677493	0.525472
C	0.977889	-2.769781	-0.536668
C	-3.400148	-1.670984	2.847729
C	2.793134	-0.856662	0.286888
C	-5.010400	-0.792438	0.566015
C	2.322258	-2.994450	-0.739819
C	3.225103	-2.027688	-0.331521
C	3.431985	1.349353	0.874013
C	2.732742	2.151735	-0.042541
C	3.890151	1.935391	2.032051
C	3.654016	3.289946	2.247313
C	1.444966	2.319075	-1.999353
C	2.954514	3.988670	1.287057
C	0.134779	2.657906	-1.319102
C	-1.803130	4.012973	-1.547873
C	-2.910111	3.060037	-1.928906
H	-3.492770	-0.366064	-1.593514
H	1.075760	0.208733	1.027035
H	-2.652513	-1.499412	3.613726
H	-4.217610	-0.991767	3.053627
H	-3.743861	-2.701001	2.918799
H	2.658516	-3.898795	-1.229315
H	4.434785	1.340720	2.754632
H	4.003819	3.780027	3.144650
H	1.929439	3.226394	-2.366072
H	1.235471	1.681039	-2.860665
H	2.743502	5.044020	1.409835
H	-1.945656	4.979145	-2.029140
H	-1.770636	4.178685	-0.470014
H	-2.822124	2.099152	-1.423313
H	-3.866427	3.498773	-1.640746
H	-2.935681	2.887401	-3.005171

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	1.720646
F2	C21	1.334967
F3	C24	1.334416
F4	C24	1.327302
F5	C24	1.332746
O6	C27	1.365907
O6	C23	1.354553
O7	C17	1.209065
O8	C18	1.212662
O9	C28	1.338304
O9	C31	1.407574
O10	C34	1.439906
O10	C33	1.318556
O11	C33	1.203960
N12	C18	1.391300
N12	C17	1.382069
N12	C15	1.420425
N13	C22	1.466143
N13	C16	1.372188
N13	C17	1.381403
N14	C32	1.331646
N14	C28	1.309253
C15	C20	1.382375
C15	C21	1.381613
C16	C19	1.341400
C16	C24	1.514117
C18	C19	1.439664
C19	H36	1.078055
C20	C23	1.384282
C20	H37	1.081965
C21	C25	1.378069
C22	H38	1.084042
C22	H39	1.082577
C22	H40	1.088175
C23	C26	1.392957
C25	H41	1.081904
C25	C26	1.384365
C27	C29	1.376375
C27	C28	1.404574
C29	C30	1.391732
C29	H42	1.082766
C30	H43	1.080627
C30	C32	1.378263
C31	H44	1.091982
C31	C33	1.514641
C31	H45	1.092171
C32	H46	1.083219
C34	H48	1.091007
C34	H47	1.088770
C34	C35	1.509530
C35	H50	1.090901
C35	H51	1.090323
C35	H49	1.089342

Solvation input


CPCM Dielectric	-0.04054674Eh
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	-2285.32071551	Eh
Nuclear Repulsion	4235.89158365	Eh
Electronic Energy	-6521.21229915	Eh
One Electron Energy	-11572.35940512	Eh
Two Electron Energy	5051.14710597	Eh
Potential Energy	-4563.10232379	Eh
Kinetic Energy	2277.78160828	Eh
Virial Ratio	2.00330985
Dispersion correction	-0.031824928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.29109	-2.01121	-1.72012
y	30.58300	-28.92535	1.65765
z	0.97336	-0.04518	0.92819
μ [Debye]			6.51422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.32071551	Eh
Final Single Point Energy	-2285.35254044
CPCM Dielectric	-0.04054674	Eh
Nuclear Repulsion	4235.89158365	Eh
Dispersion correction	-0.031824928	Eh

Report data

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