epyrifenacil_CONF15_water

Title:	epyrifenacil_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364231
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_CONF15_water
Cl	4.980424	-2.202961	-0.709305
F	0.185055	-3.701624	-1.035786
F	-5.333521	0.115564	-0.396431
F	-5.608527	-1.704808	0.700521
F	-5.119593	0.131521	1.732014
O	3.786373	0.058750	0.581439
O	-0.731135	-2.191593	2.328775
O	-0.823418	-0.692712	-1.938713
O	2.255293	1.608770	-1.098497
O	-0.816421	3.180171	-1.990144
O	-0.322172	1.939910	-0.197179
N	-0.792534	-1.452800	0.197057
N	-2.737672	-1.498498	1.510310
N	2.377108	3.398544	0.342092
C	0.604080	-1.681864	0.073102
C	-3.410142	-0.904234	0.471413
C	-1.383180	-1.743495	1.411145
C	-1.431355	-0.900377	-0.906764
C	-2.822840	-0.609530	-0.697860
C	1.501406	-0.730870	0.522475
C	1.064806	-2.803124	-0.588519
C	-3.344394	-1.819049	2.807304
C	2.851139	-0.868996	0.253072
C	-4.882425	-0.586672	0.635079
C	2.411217	-2.992849	-0.815959
C	3.298694	-2.014734	-0.400812
C	3.412946	1.334430	0.917991
C	2.667244	2.154162	0.055269
C	3.849853	1.867032	2.108735
C	3.547501	3.192086	2.407410
C	1.348553	2.332382	-1.896649
C	2.808542	3.911996	1.494424
C	-0.010954	2.452603	-1.243496
C	-2.180631	3.345520	-1.548664
C	-2.888982	4.210675	-2.557341
H	-3.360147	-0.151628	-1.512510
H	1.124849	0.129862	1.058308
H	-2.825553	-2.667946	3.235513
H	-3.267954	-0.977942	3.491753
H	-4.380044	-2.113479	2.694342
H	2.759968	-3.877442	-1.331938
H	4.427477	1.256980	2.791207
H	3.876065	3.643271	3.332231
H	1.726202	3.320661	-2.165499
H	1.241817	1.757613	-2.818241
H	2.547804	4.945504	1.684164
H	-2.186534	3.808880	-0.561081
H	-2.655703	2.365366	-1.469900
H	-2.430602	5.196216	-2.637915
H	-2.905968	3.749740	-3.544776
H	-3.921276	4.349684	-2.237461

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	1.720120
F2	C21	1.334658
F3	C24	1.326890
F4	C24	1.334816
F5	C24	1.332410
O6	C27	1.371158
O6	C23	1.357645
O7	C17	1.211610
O8	C18	1.215578
O9	C28	1.341019
O9	C31	1.408133
O10	C34	1.443369
O10	C33	1.317428
O11	C33	1.206022
N12	C17	1.381078
N12	C18	1.389850
N12	C15	1.420692
N13	C22	1.467330
N13	C17	1.380038
N13	C16	1.372834
N14	C32	1.333281
N14	C28	1.309554
C15	C20	1.382577
C15	C21	1.381027
C16	C19	1.341258
C16	C24	1.515008
C18	C19	1.436824
C19	H36	1.077974
C20	C23	1.383270
C20	H37	1.081560
C21	C25	1.378603
C22	H39	1.087095
C22	H40	1.082599
C22	H38	1.083137
C23	C26	1.393049
C25	H41	1.081835
C25	C26	1.384439
C27	C29	1.375654
C27	C28	1.404394
C29	C30	1.391543
C29	H42	1.082396
C30	H43	1.080193
C30	C32	1.377634
C31	H44	1.091602
C31	C33	1.513050
C31	H45	1.091368
C32	H46	1.082647
C34	C35	1.505883
C34	H47	1.090898
C34	H48	1.092062
C35	H49	1.089906
C35	H51	1.089623
C35	H50	1.089852

Solvation input


CPCM Dielectric	-0.04995125Eh
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	-2285.31289561	Eh
Nuclear Repulsion	4240.67281922	Eh
Electronic Energy	-6525.98571483	Eh
One Electron Energy	-11582.06494469	Eh
Two Electron Energy	5056.07922986	Eh
Potential Energy	-4563.06488656	Eh
Kinetic Energy	2277.75199094	Eh
Virial Ratio	2.00331946
Dispersion correction	-0.031592922	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.26158	-0.74477	-2.00635
y	30.93836	-29.36975	1.56861
z	-0.29313	1.23461	0.94147
μ [Debye]			6.90150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31289561	Eh
Final Single Point Energy	-2285.34448854
CPCM Dielectric	-0.04995125	Eh
Nuclear Repulsion	4240.67281922	Eh
Dispersion correction	-0.031592922	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License