epyrifenacil_CONF29_water

Title:	epyrifenacil_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364218
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_CONF29_water
Cl	4.953739	-2.206722	-0.353834
F	0.176728	-3.689212	-0.931048
F	-5.660631	-1.834495	0.561787
F	-5.329003	0.221008	1.130594
F	-5.481284	-0.312952	-0.935806
O	3.690291	0.153784	0.679188
O	-0.879179	-1.945917	2.268542
O	-0.808621	-0.800465	-2.103587
O	2.349069	1.474184	-1.335297
O	-0.176676	2.007493	-0.672620
O	-0.456033	3.403496	-2.401766
N	-0.864229	-1.373846	0.088781
N	-2.864775	-1.354695	1.315824
N	2.393490	3.442275	-0.154320
C	0.538104	-1.597101	0.053106
C	-3.514073	-0.944661	0.176685
C	-1.502856	-1.581794	1.295670
C	-1.465092	-0.956493	-1.092705
C	-2.882776	-0.741465	-0.988918
C	1.410188	-0.621769	0.496810
C	1.033779	-2.766225	-0.490079
C	-3.556975	-1.588479	2.587846
C	2.774449	-0.790753	0.342458
C	-5.010788	-0.716408	0.237733
C	2.390373	-2.982592	-0.600958
C	3.257087	-1.983888	-0.189639
C	3.310749	1.465717	0.803152
C	2.679038	2.167082	-0.236354
C	3.618888	2.149421	1.956357
C	3.309253	3.503792	2.042871
C	1.539315	2.110816	-2.299573
C	2.697315	4.102366	0.963483
C	0.198568	2.595151	-1.789224
C	-1.395926	2.427952	-0.030449
C	-1.197352	3.692343	0.772715
H	-3.400238	-0.417255	-1.877264
H	1.007257	0.278421	0.941617
H	-2.823864	-1.861440	3.334642
H	-4.055409	-0.688565	2.932290
H	-4.264088	-2.407970	2.501801
H	2.764961	-3.905873	-1.022230
H	4.099842	1.631706	2.776274
H	3.534925	4.070624	2.934365
H	2.050655	2.949329	-2.774663
H	1.353510	1.357500	-3.067625
H	2.438302	5.153239	0.983951
H	-1.656817	1.597769	0.623452
H	-2.191160	2.536587	-0.768427
H	-0.946477	4.547371	0.146224
H	-2.125826	3.925248	1.294346
H	-0.416685	3.568891	1.523753

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	1.719082
F2	C21	1.334502
F3	C24	1.333201
F4	C24	1.333121
F5	C24	1.327154
O6	C27	1.371345
O6	C23	1.358051
O7	C17	1.211626
O8	C18	1.215393
O9	C28	1.340397
O9	C31	1.410968
O10	C33	1.316417
O10	C34	1.440743
O11	C33	1.207117
N12	C17	1.381184
N12	C18	1.389651
N12	C15	1.420441
N13	C17	1.380871
N13	C22	1.466914
N13	C16	1.373810
N14	C32	1.333234
N14	C28	1.309345
C15	C20	1.381548
C15	C21	1.381157
C16	C24	1.515250
C16	C19	1.341065
C18	C19	1.437650
C19	H36	1.077979
C20	C23	1.383325
C20	H37	1.081919
C21	C25	1.378208
C22	H40	1.085808
C22	H38	1.081510
C22	H39	1.084861
C23	C26	1.392709
C25	C26	1.384842
C25	H41	1.081774
C27	C28	1.404117
C27	C29	1.375603
C29	H42	1.082409
C29	C30	1.392005
C30	C32	1.377620
C30	H43	1.080272
C31	C33	1.514146
C31	H44	1.091001
C31	H45	1.091747
C32	H46	1.082516
C34	H47	1.088510
C34	H48	1.090326
C34	C35	1.511022
C35	H50	1.090141
C35	H51	1.090293
C35	H49	1.089267

Solvation input


CPCM Dielectric	-0.05574332Eh
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	-2285.30963179	Eh
Nuclear Repulsion	4305.14295875	Eh
Electronic Energy	-6590.45259055	Eh
One Electron Energy	-11708.58188732	Eh
Two Electron Energy	5118.12929677	Eh
Potential Energy	-4563.08017213	Eh
Kinetic Energy	2277.77054034	Eh
Virial Ratio	2.00330986
Dispersion correction	-0.035001851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.13047	-5.78003	-1.64956
y	29.19371	-28.76521	0.42850
z	10.36002	-7.60775	2.75227
μ [Debye]			8.22838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.30963179	Eh
Final Single Point Energy	-2285.34463364
CPCM Dielectric	-0.05574332	Eh
Nuclear Repulsion	4305.14295875	Eh
Dispersion correction	-0.035001851	Eh

Report data

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