epyrifenacil_CONF17_water

Title:	epyrifenacil_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364228
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_CONF17_water
Cl	5.017585	-2.177211	-0.698336
F	0.252989	-3.734311	-1.178606
F	-5.655431	-1.221794	0.686041
F	-4.807647	0.332831	1.923096
F	-5.089655	0.655012	-0.174603
O	3.762623	0.032890	0.621767
O	-0.768957	-2.439424	2.151970
O	-0.794710	-0.641228	-2.000181
O	2.233771	1.629254	-1.025700
O	-0.826632	3.237255	-1.892282
O	-0.348946	1.942729	-0.132571
N	-0.783335	-1.510847	0.093358
N	-2.720632	-1.536010	1.416318
N	2.340368	3.373272	0.470493
C	0.616103	-1.731588	-0.019835
C	-3.344934	-0.780486	0.454509
C	-1.388585	-1.866594	1.282520
C	-1.401088	-0.864472	-0.970738
C	-2.759038	-0.468081	-0.710908
C	1.489801	-0.780155	0.474495
C	1.107224	-2.830333	-0.695674
C	-3.365301	-1.993125	2.651810
C	2.847619	-0.893301	0.239077
C	-4.739298	-0.253133	0.727686
C	2.462199	-2.994742	-0.893425
C	3.326614	-2.016335	-0.432237
C	3.373540	1.294296	0.993289
C	2.634556	2.138356	0.148574
C	3.794506	1.790770	2.205568
C	3.485605	3.104922	2.542314
C	1.334771	2.379126	-1.808725
C	2.757441	3.852138	1.642687
C	-0.029258	2.484462	-1.161630
C	-2.184455	3.424337	-1.440006
C	-2.898494	4.271295	-2.460246
H	-3.256618	0.116320	-1.468062
H	1.086082	0.059756	1.023589
H	-2.939934	-2.949737	2.933747
H	-3.211697	-1.286142	3.463977
H	-4.423993	-2.158939	2.498050
H	2.836726	-3.862228	-1.420272
H	4.366112	1.160494	2.874692
H	3.802170	3.527941	3.484536
H	1.716526	3.375202	-2.041403
H	1.235640	1.834800	-2.749497
H	2.493579	4.879425	1.859793
H	-2.172583	3.910980	-0.463393
H	-2.669605	2.452796	-1.331986
H	-2.937911	3.783151	-3.433944
H	-3.923628	4.431324	-2.126947
H	-2.430120	5.248598	-2.575923

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	1.719323
F2	C21	1.334210
F3	C24	1.333918
F4	C24	1.333053
F5	C24	1.327254
O6	C27	1.371335
O6	C23	1.357024
O7	C17	1.211617
O8	C18	1.215436
O9	C28	1.341168
O9	C31	1.408417
O10	C34	1.443342
O10	C33	1.317708
O11	C33	1.206084
N12	C17	1.380938
N12	C18	1.389863
N12	C15	1.421255
N13	C22	1.466626
N13	C17	1.378962
N13	C16	1.373188
N14	C32	1.333155
N14	C28	1.309655
C15	C20	1.383089
C15	C21	1.380289
C16	C19	1.341293
C16	C24	1.515578
C18	C19	1.438286
C19	H36	1.078143
C20	C23	1.382712
C20	H37	1.081639
C21	C25	1.379164
C22	H39	1.087674
C22	H40	1.082573
C22	H38	1.084220
C23	C26	1.393307
C25	H41	1.081836
C25	C26	1.384626
C27	C29	1.375979
C27	C28	1.404307
C29	C30	1.391335
C29	H42	1.082455
C30	H43	1.080250
C30	C32	1.377637
C31	H44	1.091807
C31	C33	1.513408
C31	H45	1.091407
C32	H46	1.082625
C34	H47	1.091208
C34	H48	1.091298
C34	C35	1.506014
C35	H51	1.089897
C35	H49	1.089920
C35	H50	1.089769

Solvation input


CPCM Dielectric	-0.05030166Eh
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	-2285.31244987	Eh
Nuclear Repulsion	4251.69410326	Eh
Electronic Energy	-6537.00655313	Eh
One Electron Energy	-11603.98224196	Eh
Two Electron Energy	5066.97568883	Eh
Potential Energy	-4563.05722257	Eh
Kinetic Energy	2277.74477270	Eh
Virial Ratio	2.00332244
Dispersion correction	-0.031914961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.26345	0.25903	-2.00442
y	29.19385	-27.58597	1.60788
z	-0.22524	1.19065	0.96541
μ [Debye]			6.97722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31244987	Eh
Final Single Point Energy	-2285.34436483
CPCM Dielectric	-0.05030166	Eh
Nuclear Repulsion	4251.69410326	Eh
Dispersion correction	-0.031914961	Eh

Report data

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