epyrifenacil_CONF33_octanol

Title:	epyrifenacil_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364251
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_CONF33_octanol
Cl	4.917992	-2.286670	0.052563
F	0.133762	-3.835415	-0.074310
F	-5.489893	-0.930019	-2.021316
F	-5.728285	-1.581187	0.003281
F	-5.300040	0.488527	-0.427458
O	3.726476	0.230475	-0.539051
O	-0.911587	-0.912278	1.601641
O	-0.800042	-1.869487	-2.812640
O	2.172561	1.224288	1.546849
O	-0.111744	2.319309	0.718991
O	-0.553419	3.204053	2.727009
N	-0.867663	-1.360746	-0.607515
N	-2.899343	-0.914348	0.488688
N	2.586567	3.376275	0.875219
C	0.534551	-1.568643	-0.498767
C	-3.537641	-1.039642	-0.721537
C	-1.527110	-1.049782	0.569537
C	-1.463087	-1.560062	-1.846427
C	-2.888932	-1.346723	-1.854860
C	1.422890	-0.519029	-0.646054
C	1.006801	-2.835484	-0.212178
C	-3.609564	-0.635340	1.740068
C	2.778476	-0.731532	-0.451455
C	-5.028532	-0.767834	-0.786953
C	2.352969	-3.080252	-0.058300
C	3.233089	-2.018156	-0.168668
C	3.455194	1.559274	-0.390185
C	2.734342	2.087850	0.692679
C	4.010010	2.442977	-1.289962
C	3.850016	3.810235	-1.091454
C	1.309026	1.743870	2.532777
C	3.131080	4.227039	0.008599
C	0.115331	2.510889	2.002795
C	-1.076787	3.158612	0.056775
C	-2.452659	2.540613	0.040930
H	-3.394564	-1.437113	-2.802872
H	1.041171	0.460837	-0.901167
H	-4.282123	-1.450443	1.992293
H	-2.882203	-0.546560	2.536459
H	-4.154089	0.302403	1.687252
H	2.707095	-4.078152	0.162997
H	4.574157	2.063163	-2.132626
H	4.275588	4.526207	-1.779988
H	0.945661	0.879608	3.091648
H	1.836352	2.393312	3.234946
H	2.982380	5.280566	0.211473
H	-0.694443	3.268873	-0.957068
H	-1.087791	4.146434	0.518307
H	-2.453631	1.604094	-0.514269
H	-2.837379	2.364838	1.045419
H	-3.139685	3.220753	-0.464293

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	1.720448
F2	C21	1.334566
F3	C24	1.327709
F4	C24	1.332542
F5	C24	1.334690
O6	C23	1.353453
O6	C27	1.364354
O7	C17	1.209551
O8	C18	1.211998
O9	C28	1.338261
O9	C31	1.409862
O10	C33	1.317732
O10	C34	1.440232
O11	C33	1.205068
N12	C17	1.384565
N12	C18	1.388942
N12	C15	1.421707
N13	C17	1.381268
N13	C16	1.373961
N13	C22	1.465678
N14	C28	1.309655
N14	C32	1.330911
C15	C20	1.382942
C15	C21	1.382042
C16	C24	1.516877
C16	C19	1.341471
C18	C19	1.441742
C19	H36	1.078221
C20	C23	1.385871
C20	H37	1.082095
C21	C25	1.376865
C22	H39	1.082208
C22	H40	1.085661
C22	H38	1.086437
C23	C26	1.393572
C25	C26	1.383778
C25	H41	1.081750
C27	C29	1.377806
C27	C28	1.404142
C29	H42	1.082868
C29	C30	1.390826
C30	C32	1.378663
C30	H43	1.080651
C31	H45	1.092195
C31	C33	1.514631
C31	H44	1.091476
C32	H46	1.083138
C34	H48	1.090378
C34	C35	1.508376
C34	H47	1.089138
C35	H49	1.088722
C35	H51	1.090800
C35	H50	1.089910

Solvation input


CPCM Dielectric	-0.04278247Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2285.31615355	Eh
Nuclear Repulsion	4287.54762324	Eh
Electronic Energy	-6572.86377679	Eh
One Electron Energy	-11673.31287213	Eh
Two Electron Energy	5100.44909534	Eh
Potential Energy	-4563.09330163	Eh
Kinetic Energy	2277.77714808	Eh
Virial Ratio	2.00330981
Dispersion correction	-0.034687782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.53428	-3.82147	-1.28718
y	30.20797	-29.12589	1.08208
z	7.07736	-7.69931	-0.62195
μ [Debye]			4.55724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31615355	Eh
Final Single Point Energy	-2285.35084133
CPCM Dielectric	-0.04278247	Eh
Nuclear Repulsion	4287.54762324	Eh
Dispersion correction	-0.034687782	Eh

Report data

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