epyrifenacil_CONF3_water

Title:	epyrifenacil_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364217
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_water
Cl	4.875405	-2.235664	-0.681243
F	0.045802	-3.606469	-1.053697
F	-5.289101	0.267439	1.498352
F	-5.607100	-0.515644	-0.470334
F	-5.600509	-1.849184	1.203952
O	3.733859	0.044432	0.616330
O	-0.786015	-2.181677	2.316056
O	-0.981687	-0.597133	-1.918334
O	2.341012	1.621635	-1.154797
O	-0.478928	3.574292	-2.099585
O	-0.244389	2.154430	-0.383073
N	-0.886288	-1.362734	0.213284
N	-2.787071	-1.387187	1.590911
N	2.509391	3.441575	0.241351
C	0.506453	-1.597104	0.058035
C	-3.527923	-0.953127	0.520748
C	-1.448922	-1.682802	1.433599
C	-1.568402	-0.850508	-0.883800
C	-2.981619	-0.686452	-0.675649
C	1.423626	-0.666432	0.510920
C	0.944278	-2.727435	-0.604958
C	-3.335316	-1.665569	2.923251
C	2.772745	-0.844824	0.258796
C	-5.021027	-0.763110	0.694041
C	2.286461	-2.950519	-0.824815
C	3.195997	-1.999470	-0.395302
C	3.412075	1.343706	0.909283
C	2.742268	2.175792	-0.001534
C	3.835048	1.886073	2.100660
C	3.593420	3.233120	2.353043
C	1.522367	2.388523	-2.007203
C	2.926985	3.964545	1.394756
C	0.176108	2.682760	-1.382116
C	-1.806036	3.957164	-1.683791
C	-2.850478	2.951177	-2.101514
H	-3.569141	-0.347075	-1.513470
H	1.067966	0.202708	1.048222
H	-2.587909	-1.414605	3.667603
H	-4.196687	-1.044848	3.130904
H	-3.600758	-2.715045	3.026704
H	2.615886	-3.842623	-1.340412
H	4.356578	1.266617	2.818880
H	3.914239	3.693146	3.276296
H	2.006917	3.312745	-2.326291
H	1.362719	1.772761	-2.894499
H	2.715759	5.015324	1.547229
H	-1.974834	4.913161	-2.175265
H	-1.820464	4.127353	-0.606763
H	-2.718451	1.987394	-1.612070
H	-3.833025	3.331024	-1.820077
H	-2.849346	2.798978	-3.180447

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	1.719872
F2	C21	1.334663
F3	C24	1.334470
F4	C24	1.326835
F5	C24	1.332428
O6	C27	1.370211
O6	C23	1.357331
O7	C17	1.211219
O8	C18	1.216016
O9	C28	1.340937
O9	C31	1.408862
O10	C34	1.442460
O10	C33	1.318584
O11	C33	1.205835
N12	C18	1.389694
N12	C17	1.381365
N12	C15	1.420830
N13	C22	1.467378
N13	C16	1.372049
N13	C17	1.379412
N14	C32	1.333501
N14	C28	1.309745
C15	C20	1.382918
C15	C21	1.381629
C16	C19	1.341987
C16	C24	1.515090
C18	C19	1.437854
C19	H36	1.078102
C20	C23	1.384020
C20	H37	1.081939
C21	C25	1.378245
C22	H38	1.084279
C22	H39	1.081838
C22	H40	1.087457
C23	C26	1.392908
C25	H41	1.081763
C25	C26	1.384280
C27	C29	1.375662
C27	C28	1.403779
C29	C30	1.391624
C29	H42	1.082386
C30	H43	1.080252
C30	C32	1.377473
C31	H44	1.091234
C31	C33	1.513183
C31	H45	1.091762
C32	H46	1.082590
C34	H48	1.090487
C34	H47	1.088104
C34	C35	1.509093
C35	H50	1.090362
C35	H51	1.089616
C35	H49	1.088974

Solvation input


CPCM Dielectric	-0.05115015Eh
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	-2285.31248697	Eh
Nuclear Repulsion	4232.21132469	Eh
Electronic Energy	-6517.52381166	Eh
One Electron Energy	-11565.37985714	Eh
Two Electron Energy	5047.85604548	Eh
Potential Energy	-4563.06125781	Eh
Kinetic Energy	2277.74877084	Eh
Virial Ratio	2.00332070
Dispersion correction	-0.031704057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.70688	-2.52323	-1.81635
y	29.88062	-28.22020	1.66042
z	0.44346	0.62698	1.07044
μ [Debye]			6.82128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31248697	Eh
Final Single Point Energy	-2285.34419103
CPCM Dielectric	-0.05115015	Eh
Nuclear Repulsion	4232.21132469	Eh
Dispersion correction	-0.031704057	Eh

Report data

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