epyrifenacil_CONF30_water

Title:	epyrifenacil_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364216
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_CONF30_water
Cl	4.951812	-2.216512	0.228165
F	0.184833	-3.803087	0.035216
F	-5.229308	0.468380	-0.401208
F	-5.409816	-0.858306	-2.077136
F	-5.717659	-1.613239	-0.101128
O	3.763746	0.267572	-0.496147
O	-0.899364	-0.792971	1.591398
O	-0.734463	-1.964302	-2.774286
O	2.133462	1.290684	1.528255
O	-0.078254	2.368045	0.516218
O	-0.857770	2.993310	2.519995
N	-0.821942	-1.361915	-0.594092
N	-2.871890	-0.949188	0.480345
N	2.640987	3.439417	0.892020
C	0.580964	-1.550810	-0.461028
C	-3.496322	-1.073290	-0.735766
C	-1.497939	-1.012102	0.560734
C	-1.409232	-1.616802	-1.825099
C	-2.833329	-1.403793	-1.855211
C	1.465547	-0.500834	-0.628450
C	1.055061	-2.803266	-0.117688
C	-3.547992	-0.596711	1.733275
C	2.816863	-0.696932	-0.391859
C	-4.978884	-0.771784	-0.825786
C	2.398003	-3.033199	0.078130
C	3.272463	-1.968261	-0.048489
C	3.507787	1.603198	-0.348031
C	2.752842	2.147789	0.703070
C	4.130645	2.473597	-1.215914
C	4.006997	3.843403	-1.013904
C	1.191516	1.802059	2.444406
C	3.255579	4.275789	0.057142
C	-0.029184	2.452444	1.826691
C	-1.062610	3.139286	-0.204093
C	-2.329547	2.360426	-0.450616
H	-3.327775	-1.506867	-2.807677
H	1.088094	0.466567	-0.930940
H	-3.499588	0.474556	1.917696
H	-4.579296	-0.920540	1.727053
H	-3.064977	-1.119142	2.551748
H	2.752727	-4.019233	0.345745
H	4.720305	2.081305	-2.034618
H	4.486815	4.549391	-1.675989
H	0.862791	0.948748	3.038272
H	1.636893	2.524006	3.132222
H	3.137249	5.331971	0.263261
H	-0.574860	3.389212	-1.144517
H	-1.262847	4.069448	0.327647
H	-3.018965	2.986983	-1.017280
H	-2.136929	1.467350	-1.044952
H	-2.823006	2.081473	0.479205

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	1.719994
F2	C21	1.334286
F3	C24	1.334536
F4	C24	1.326298
F5	C24	1.333778
O6	C23	1.355630
O6	C27	1.367973
O7	C17	1.211849
O8	C18	1.215329
O9	C28	1.341339
O9	C31	1.410000
O10	C33	1.314104
O10	C34	1.443128
O11	C33	1.208206
N12	C17	1.383099
N12	C18	1.387536
N12	C15	1.421806
N13	C17	1.377738
N13	C16	1.372677
N13	C22	1.466693
N14	C28	1.310159
N14	C32	1.332015
C15	C20	1.383100
C15	C21	1.382496
C16	C19	1.342367
C16	C24	1.515586
C18	C19	1.440254
C19	H36	1.078097
C20	C23	1.385816
C20	H37	1.081589
C21	C25	1.376484
C22	H38	1.088102
C22	H40	1.084498
C22	H39	1.080968
C23	C26	1.393468
C25	C26	1.383765
C25	H41	1.081531
C27	C29	1.377958
C27	C28	1.404042
C29	H42	1.082529
C29	C30	1.390131
C30	C32	1.377943
C30	H43	1.080278
C31	H45	1.092089
C31	C33	1.514820
C31	H44	1.090356
C32	H46	1.082593
C34	H48	1.089974
C34	C35	1.507490
C34	H47	1.088467
C35	H50	1.089918
C35	H49	1.090403
C35	H51	1.088983

Solvation input


CPCM Dielectric	-0.05243687Eh
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	-2285.30793758	Eh
Nuclear Repulsion	4300.78289481	Eh
Electronic Energy	-6586.09083239	Eh
One Electron Energy	-11699.87260665	Eh
Two Electron Energy	5113.78177426	Eh
Potential Energy	-4563.05176217	Eh
Kinetic Energy	2277.74382459	Eh
Virial Ratio	2.00332088
Dispersion correction	-0.035320196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.88573	-4.15090	-1.26517
y	29.79027	-28.59013	1.20014
z	5.27817	-6.02378	-0.74561
μ [Debye]			4.82066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.30793758	Eh
Final Single Point Energy	-2285.34325778
CPCM Dielectric	-0.05243687	Eh
Nuclear Repulsion	4300.78289481	Eh
Dispersion correction	-0.035320196	Eh

Report data

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