epyrifenacil_CONF57_octanol

Title:	epyrifenacil_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364246
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_CONF57_octanol
Cl	4.543318	-1.664889	-1.120498
F	-0.368176	-2.699362	-1.467518
F	-5.559908	0.707986	1.317171
F	-5.926659	-1.331186	0.767512
F	-5.373696	-0.828460	2.795046
O	3.624979	0.105376	0.954316
O	-1.084910	-3.010697	1.521473
O	-1.056759	1.089460	-0.402332
O	2.424792	1.883278	-0.743385
O	-0.020196	2.398087	-3.198689
O	1.335633	0.659035	-2.802601
N	-1.077988	-0.979696	0.534367
N	-3.052430	-1.875721	1.448886
N	2.683640	3.603721	0.755409
C	0.285172	-1.170858	0.182476
C	-3.688462	-0.697620	1.148795
C	-1.702303	-2.023533	1.196835
C	-1.679473	0.220858	0.171480
C	-3.067627	0.322840	0.538833
C	1.287496	-0.463246	0.819852
C	0.610548	-2.040497	-0.842835
C	-3.700702	-3.011968	2.110227
C	2.601403	-0.598974	0.404343
C	-5.151544	-0.540005	1.513220
C	1.916940	-2.236482	-1.231203
C	2.909618	-1.497512	-0.610870
C	3.428406	1.410045	1.309961
C	2.835670	2.342588	0.438838
C	3.880560	1.854926	2.529811
C	3.736664	3.202225	2.853880
C	1.552977	2.679845	-1.513033
C	3.125352	4.031013	1.938931
C	0.953942	1.773589	-2.562339
C	-0.699933	1.710142	-4.264844
C	-1.750261	0.746327	-3.761699
H	-3.571715	1.245268	0.298840
H	1.033095	0.213821	1.626421
H	-3.185672	-3.921430	1.825307
H	-3.659796	-2.912818	3.192671
H	-4.727503	-3.120350	1.784452
H	2.151525	-2.925810	-2.031223
H	4.344826	1.159686	3.217991
H	4.085697	3.586155	3.801879
H	0.763599	3.127281	-0.905373
H	2.087341	3.498413	-2.007171
H	2.985003	5.084141	2.150027
H	0.025345	1.207982	-4.906994
H	-1.161876	2.506790	-4.845648
H	-1.320624	-0.102716	-3.231313
H	-2.468712	1.242281	-3.108966
H	-2.300029	0.354477	-4.618693

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	1.719509
F2	C21	1.335003
F3	C24	1.327659
F4	C24	1.335234
F5	C24	1.332530
O6	C27	1.366487
O6	C23	1.358781
O7	C17	1.208742
O8	C18	1.213055
O9	C28	1.333206
O9	C31	1.409588
O10	C34	1.439443
O10	C33	1.320562
O11	C33	1.202350
N12	C17	1.385001
N12	C18	1.390971
N12	C15	1.420766
N13	C17	1.381384
N13	C16	1.372047
N13	C22	1.465840
N14	C32	1.333571
N14	C28	1.309117
C15	C20	1.382612
C15	C21	1.383259
C16	C24	1.516000
C16	C19	1.341204
C18	C19	1.439556
C19	H36	1.078228
C20	C23	1.384710
C20	H37	1.083371
C21	C25	1.376917
C22	H39	1.087745
C22	H38	1.083308
C22	H40	1.082680
C23	C26	1.390332
C25	H41	1.081774
C25	C26	1.384305
C27	C29	1.374917
C27	C28	1.407064
C29	C30	1.393177
C29	H42	1.082817
C30	H43	1.080707
C30	C32	1.377579
C31	H45	1.095341
C31	H44	1.092047
C31	C33	1.510360
C32	H46	1.083207
C34	H47	1.091123
C34	H48	1.088748
C34	C35	1.511715
C35	H50	1.090047
C35	H51	1.090977
C35	H49	1.089390

Solvation input


CPCM Dielectric	-0.04425387Eh
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	-2285.31871318	Eh
Nuclear Repulsion	4237.94553078	Eh
Electronic Energy	-6523.26424395	Eh
One Electron Energy	-11576.78203718	Eh
Two Electron Energy	5053.51779323	Eh
Potential Energy	-4563.08726427	Eh
Kinetic Energy	2277.76855109	Eh
Virial Ratio	2.00331472
Dispersion correction	-0.032500374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.62162	-7.96941	-2.34779
y	15.64098	-14.94039	0.70059
z	-9.17214	10.48986	1.31772
μ [Debye]			7.07120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31871318	Eh
Final Single Point Energy	-2285.35121355
CPCM Dielectric	-0.04425387	Eh
Nuclear Repulsion	4237.94553078	Eh
Dispersion correction	-0.032500374	Eh

Report data

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