epyrifenacil_CONF73_water

Title:	epyrifenacil_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364210
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_CONF73_water
Cl	4.493439	-1.538459	-1.219450
F	-0.392854	-2.707379	-1.456719
F	-5.657615	0.602989	1.230887
F	-5.943043	-1.441069	0.652539
F	-5.464939	-0.941219	2.698259
O	3.572121	0.232127	0.851807
O	-1.076204	-2.985714	1.480089
O	-1.133606	1.144671	-0.381563
O	2.340072	2.074866	-0.730095
O	1.131545	0.944101	-2.677276
O	0.514442	2.875584	-3.625198
N	-1.118329	-0.948928	0.506642
N	-3.077236	-1.907542	1.389721
N	2.503569	3.697354	0.892184
C	0.244401	-1.117535	0.141589
C	-3.739285	-0.740763	1.098100
C	-1.722247	-2.014737	1.152959
C	-1.742615	0.247738	0.167553
C	-3.135325	0.308198	0.520748
C	1.240651	-0.378383	0.752638
C	0.576537	-2.005046	-0.866157
C	-3.711242	-3.057394	2.044027
C	2.551593	-0.495080	0.322726
C	-5.215489	-0.633130	1.426728
C	1.880481	-2.173263	-1.276321
C	2.864982	-1.398975	-0.686801
C	3.316463	1.498886	1.309437
C	2.708355	2.467281	0.492800
C	3.722446	1.865186	2.569755
C	3.519010	3.178945	2.986426
C	1.590132	2.968732	-1.523319
C	2.901060	4.049217	2.117000
C	1.024639	2.252994	-2.724027
C	0.609573	0.175207	-3.780661
C	-0.887829	-0.010184	-3.706107
H	-3.660978	1.220808	0.290778
H	0.982914	0.304900	1.552420
H	-3.771871	-2.914668	3.120223
H	-4.695988	-3.243198	1.631800
H	-3.117740	-3.940976	1.846142
H	2.118710	-2.875375	-2.063826
H	4.197993	1.138848	3.216219
H	3.829934	3.506029	3.967878
H	0.748973	3.394643	-0.968808
H	2.202000	3.801362	-1.878477
H	2.717915	5.078004	2.399477
H	1.120503	-0.782611	-3.705114
H	0.905489	0.636639	-4.723421
H	-1.193494	-0.502817	-2.784851
H	-1.429648	0.930270	-3.792324
H	-1.196660	-0.646113	-4.536269

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	1.719024
F2	C21	1.334824
F3	C24	1.327335
F4	C24	1.334717
F5	C24	1.331892
O6	C27	1.370936
O6	C23	1.360233
O7	C17	1.211273
O8	C18	1.215282
O9	C28	1.336074
O9	C31	1.410890
O10	C34	1.442606
O10	C33	1.314083
O11	C33	1.208316
N12	C17	1.385060
N12	C15	1.420818
N12	C18	1.391662
N13	C22	1.467051
N13	C17	1.379689
N13	C16	1.372853
N14	C32	1.334909
N14	C28	1.309399
C15	C21	1.383308
C15	C20	1.382838
C16	C19	1.341053
C16	C24	1.516166
C18	C19	1.438069
C19	H36	1.077986
C20	C23	1.384562
C20	H37	1.083031
C21	C25	1.377244
C22	H40	1.082645
C22	H38	1.087311
C22	H39	1.083595
C23	C26	1.390821
C25	C26	1.384304
C25	H41	1.081609
C27	C29	1.373827
C27	C28	1.405162
C29	C30	1.393185
C29	H42	1.082417
C30	H43	1.080234
C30	C32	1.376640
C31	H45	1.092608
C31	H44	1.093815
C31	C33	1.507900
C32	H46	1.082468
C34	H48	1.090542
C34	H47	1.088197
C34	C35	1.510676
C35	H49	1.088499
C35	H50	1.088786
C35	H51	1.090390

Solvation input


CPCM Dielectric	-0.05497806Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2285.31085983	Eh
Nuclear Repulsion	4253.78681183	Eh
Electronic Energy	-6539.09767167	Eh
One Electron Energy	-11607.11241751	Eh
Two Electron Energy	5068.01474584	Eh
Potential Energy	-4563.05996941	Eh
Kinetic Energy	2277.74910957	Eh
Virial Ratio	2.00331983
Dispersion correction	-0.033685049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.13323	-11.59523	-1.46201
y	10.97083	-12.08643	-1.11559
z	-7.30837	9.41211	2.10375
μ [Debye]			7.10238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31085983	Eh
Final Single Point Energy	-2285.34454488
CPCM Dielectric	-0.05497806	Eh
Nuclear Repulsion	4253.78681183	Eh
Dispersion correction	-0.033685049	Eh

Report data

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