epyrifenacil_CONF58_water

Title:	epyrifenacil_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364212
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_CONF58_water
Cl	4.530540	-1.615198	-1.242393
F	-0.385783	-2.626785	-1.582617
F	-5.921308	-1.364191	0.677825
F	-5.379111	-0.897386	2.717001
F	-5.574705	0.666594	1.268419
O	3.638258	0.076772	0.909204
O	-1.084220	-3.038136	1.381335
O	-1.044662	1.149431	-0.343755
O	2.480563	1.960921	-0.682118
O	-0.022089	2.508666	-3.072436
O	1.387749	0.795002	-2.764369
N	-1.076838	-0.969326	0.474712
N	-3.054895	-1.908497	1.334084
N	2.684895	3.578754	0.940936
C	0.283994	-1.151092	0.108967
C	-3.691083	-0.718991	1.082369
C	-1.704486	-2.039941	1.088129
C	-1.675356	0.248824	0.173886
C	-3.066039	0.330337	0.528157
C	1.293816	-0.471096	0.764577
C	0.599083	-1.987579	-0.947303
C	-3.693916	-3.070876	1.961815
C	2.604561	-0.599713	0.336811
C	-5.156718	-0.581119	1.441861
C	1.901757	-2.173423	-1.353112
C	2.901724	-1.460424	-0.713857
C	3.430570	1.355121	1.358653
C	2.853058	2.342663	0.542252
C	3.854757	1.711404	2.616386
C	3.695010	3.031591	3.030723
C	1.585739	2.773131	-1.410172
C	3.097743	3.919314	2.163795
C	0.982744	1.893270	-2.478892
C	-0.709809	1.831249	-4.144526
C	-1.699337	0.801693	-3.649522
H	-3.570390	1.261785	0.327756
H	1.048621	0.177937	1.596374
H	-3.587504	-3.038465	3.043179
H	-4.739725	-3.135159	1.694966
H	-3.224043	-3.972624	1.588432
H	2.127974	-2.836871	-2.176937
H	4.307224	0.971381	3.263909
H	4.020595	3.350158	4.010283
H	0.800188	3.189687	-0.777253
H	2.102389	3.612261	-1.887063
H	2.945660	4.952701	2.447907
H	0.015976	1.390464	-4.828800
H	-1.225424	2.629131	-4.674829
H	-2.243763	0.410338	-4.509481
H	-1.219807	-0.041457	-3.153504
H	-2.429743	1.240872	-2.970604

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	1.719403
F2	C21	1.334979
F3	C24	1.334747
F4	C24	1.332466
F5	C24	1.327246
O6	C27	1.370881
O6	C23	1.361541
O7	C17	1.211236
O8	C18	1.215245
O9	C28	1.335500
O9	C31	1.410836
O10	C34	1.442647
O10	C33	1.319354
O11	C33	1.204873
N12	C17	1.384355
N12	C18	1.390183
N12	C15	1.420800
N13	C17	1.378904
N13	C16	1.372232
N13	C22	1.467487
N14	C32	1.334844
N14	C28	1.309637
C15	C20	1.382736
C15	C21	1.383726
C16	C24	1.515364
C16	C19	1.341238
C18	C19	1.437411
C19	H36	1.078019
C20	C23	1.384767
C20	H37	1.083167
C21	C25	1.377018
C22	H38	1.087070
C22	H40	1.083210
C22	H39	1.081229
C23	C26	1.390335
C25	H41	1.081677
C25	C26	1.384539
C27	C29	1.374323
C27	C28	1.405443
C29	C30	1.392870
C29	H42	1.082426
C30	H43	1.080291
C30	C32	1.377078
C31	H45	1.094756
C31	H44	1.091419
C31	C33	1.509941
C32	H46	1.082468
C34	H47	1.090544
C34	C35	1.511350
C34	H48	1.087978
C35	H51	1.089633
C35	H50	1.089442
C35	H49	1.090453

Solvation input


CPCM Dielectric	-0.05541694Eh
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	-2285.31102506	Eh
Nuclear Repulsion	4244.87142205	Eh
Electronic Energy	-6530.18244711	Eh
One Electron Energy	-11590.96526016	Eh
Two Electron Energy	5060.78281305	Eh
Potential Energy	-4563.05879838	Eh
Kinetic Energy	2277.74777332	Eh
Virial Ratio	2.00332050
Dispersion correction	-0.032831427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.69360	-8.28032	-2.58672
y	15.47956	-14.81205	0.66751
z	-7.86667	9.34036	1.47369
μ [Debye]			7.75497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31102506	Eh
Final Single Point Energy	-2285.34385648
CPCM Dielectric	-0.05541694	Eh
Nuclear Repulsion	4244.87142205	Eh
Dispersion correction	-0.032831427	Eh

Report data

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