epyrifenacil_CONF9_octanol

Title:	epyrifenacil_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364240
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_CONF9_octanol
Cl	5.014219	-2.200873	-0.660694
F	0.223710	-3.693200	-1.105408
F	-5.222615	0.420646	-0.472889
F	-5.605247	-1.071317	1.010716
F	-4.734444	0.820948	1.574107
O	3.790538	0.051123	0.623476
O	-0.803333	-2.310613	2.200599
O	-0.753641	-0.635589	-1.997798
O	2.239094	1.592280	-1.061091
O	-0.944525	2.957132	-1.876513
O	-0.275165	1.935433	0.001300
N	-0.775684	-1.427077	0.126950
N	-2.708512	-1.306031	1.456545
N	2.391846	3.392763	0.356348
C	0.619710	-1.681477	0.029223
C	-3.341758	-0.669774	0.416769
C	-1.397295	-1.725900	1.324788
C	-1.376598	-0.829694	-0.975206
C	-2.750493	-0.452482	-0.766849
C	1.510716	-0.738836	0.508232
C	1.092737	-2.797626	-0.631746
C	-3.384694	-1.659010	2.707863
C	2.865710	-0.872920	0.267194
C	-4.741741	-0.129302	0.635953
C	2.444793	-2.986082	-0.829146
C	3.326054	-2.013504	-0.386721
C	3.424649	1.329749	0.941786
C	2.671304	2.144282	0.079042
C	3.878520	1.878396	2.119944
C	3.585718	3.208102	2.406890
C	1.275215	2.282172	-1.818158
C	2.837977	3.920896	1.494001
C	-0.058633	2.361321	-1.103820
C	-2.297571	3.129294	-1.410771
C	-3.224758	2.991762	-2.590105
H	-3.251533	0.046893	-1.580557
H	1.122510	0.120005	1.037902
H	-2.636949	-1.948922	3.435006
H	-3.918222	-0.809700	3.120327
H	-4.061968	-2.497092	2.560983
H	2.804560	-3.866881	-1.344385
H	4.461765	1.273803	2.803114
H	3.928210	3.668703	3.322493
H	1.604323	3.287614	-2.093507
H	1.155535	1.710247	-2.739635
H	2.583895	4.958687	1.673017
H	-2.370388	4.120757	-0.959752
H	-2.534738	2.393415	-0.643454
H	-4.251764	3.138604	-2.254697
H	-3.018037	3.734119	-3.361436
H	-3.156872	1.999384	-3.037242

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	1.720485
F2	C21	1.334772
F3	C24	1.327860
F4	C24	1.331722
F5	C24	1.335351
O6	C27	1.367509
O6	C23	1.355027
O7	C17	1.209018
O8	C18	1.213032
O9	C28	1.338438
O9	C31	1.406472
O10	C34	1.441280
O10	C33	1.317896
O11	C33	1.203975
N12	C18	1.390220
N12	C17	1.382212
N12	C15	1.421757
N13	C22	1.465474
N13	C17	1.383091
N13	C16	1.373666
N14	C32	1.331244
N14	C28	1.309084
C15	C20	1.382720
C15	C21	1.380733
C16	C19	1.340806
C16	C24	1.516609
C18	C19	1.439892
C19	H36	1.078210
C20	C23	1.382782
C20	H37	1.081139
C21	C25	1.379325
C22	H38	1.082547
C22	H39	1.084484
C22	H40	1.087500
C23	C26	1.393002
C25	H41	1.081994
C25	C26	1.385016
C27	C29	1.376615
C27	C28	1.405461
C29	C30	1.391470
C29	H42	1.082787
C30	H43	1.080640
C30	C32	1.378607
C31	H44	1.093180
C31	C33	1.515155
C31	H45	1.091119
C32	H46	1.083335
C34	H47	1.091659
C34	H48	1.089285
C34	C35	1.506459
C35	H51	1.090575
C35	H49	1.090322
C35	H50	1.090311

Solvation input


CPCM Dielectric	-0.03953587Eh
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	-2285.31888003	Eh
Nuclear Repulsion	4291.25791689	Eh
Electronic Energy	-6576.57679692	Eh
One Electron Energy	-11682.49324161	Eh
Two Electron Energy	5105.91644468	Eh
Potential Energy	-4563.09075466	Eh
Kinetic Energy	2277.77187463	Eh
Virial Ratio	2.00331333
Dispersion correction	-0.033560657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.20669	1.19827	-2.00841
y	25.82770	-24.33083	1.49687
z	-0.47634	1.31653	0.84019
μ [Debye]			6.71548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31888003	Eh
Final Single Point Energy	-2285.35244069
CPCM Dielectric	-0.03953587	Eh
Nuclear Repulsion	4291.25791689	Eh
Dispersion correction	-0.033560657	Eh

Report data

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