epyrifenacil_CONF18_octanol

Title:	epyrifenacil_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364264
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_CONF18_octanol
Cl	4.986309	-2.225908	-0.665923
F	0.187830	-3.716880	-1.000775
F	-5.128343	0.165790	1.674076
F	-5.320998	0.133397	-0.456983
F	-5.621497	-1.674334	0.652971
O	3.788719	0.049857	0.595581
O	-0.757126	-2.163325	2.340369
O	-0.799389	-0.709367	-1.943694
O	2.247628	1.566609	-1.116174
O	-0.797401	3.219634	-1.935122
O	-0.315505	1.929444	-0.175123
N	-0.790482	-1.448775	0.199969
N	-2.751685	-1.473257	1.492398
N	2.387563	3.383722	0.278927
C	0.605923	-1.685979	0.089792
C	-3.411987	-0.890791	0.439453
C	-1.394543	-1.723706	1.411552
C	-1.415950	-0.907009	-0.918334
C	-2.811025	-0.610997	-0.726430
C	1.504104	-0.733104	0.532326
C	1.067186	-2.815584	-0.557490
C	-3.379825	-1.789450	2.778368
C	2.855059	-0.877417	0.271892
C	-4.884225	-0.563440	0.585315
C	2.414385	-3.011176	-0.775581
C	3.303201	-2.031297	-0.366864
C	3.424742	1.332646	0.896346
C	2.674345	2.133216	0.018643
C	3.872126	1.897826	2.068687
C	3.575865	3.231241	2.335492
C	1.330723	2.281318	-1.908210
C	2.828782	3.928990	1.410917
C	-0.006168	2.448209	-1.216992
C	-2.139633	3.436708	-1.459128
C	-2.840208	4.332671	-2.446753
H	-3.337861	-0.164023	-1.553844
H	1.126346	0.138221	1.049353
H	-2.837691	-2.606121	3.240646
H	-3.356192	-0.932277	3.448566
H	-4.399518	-2.129191	2.643738
H	2.763170	-3.902137	-1.280733
H	4.453344	1.303710	2.762672
H	3.914696	3.705455	3.245467
H	1.719405	3.254035	-2.218073
H	1.185108	1.680173	-2.808040
H	2.569914	4.967924	1.575215
H	-2.102771	3.896690	-0.469738
H	-2.653187	2.477085	-1.368591
H	-2.340482	5.296822	-2.544063
H	-2.908446	3.872892	-3.433087
H	-3.855620	4.518968	-2.096333

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	1.720512
F2	C21	1.334954
F3	C24	1.332956
F4	C24	1.327681
F5	C24	1.335003
O6	C27	1.366926
O6	C23	1.355114
O7	C17	1.209242
O8	C18	1.212672
O9	C28	1.338260
O9	C31	1.406714
O10	C34	1.440583
O10	C33	1.317899
O11	C33	1.204283
N12	C17	1.381452
N12	C18	1.391159
N12	C15	1.420687
N13	C22	1.465693
N13	C17	1.382424
N13	C16	1.372574
N14	C32	1.331688
N14	C28	1.309105
C15	C20	1.382221
C15	C21	1.381211
C16	C19	1.341165
C16	C24	1.515229
C18	C19	1.438987
C19	H36	1.077941
C20	C23	1.383377
C20	H37	1.081307
C21	C25	1.378682
C22	H39	1.088333
C22	H40	1.083200
C22	H38	1.083772
C23	C26	1.392939
C25	H41	1.081962
C25	C26	1.384632
C27	C29	1.376214
C27	C28	1.405123
C29	C30	1.391744
C29	H42	1.082776
C30	H43	1.080620
C30	C32	1.378342
C31	H44	1.092368
C31	C33	1.514237
C31	H45	1.091913
C32	H46	1.083231
C34	H47	1.091712
C34	H48	1.092159
C34	C35	1.506306
C35	H49	1.090313
C35	H50	1.090371
C35	H51	1.090212

Solvation input


CPCM Dielectric	-0.03999215Eh
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	-2285.32169703	Eh
Nuclear Repulsion	4242.45758781	Eh
Electronic Energy	-6527.77928484	Eh
One Electron Energy	-11585.31271746	Eh
Two Electron Energy	5057.53343262	Eh
Potential Energy	-4563.09474207	Eh
Kinetic Energy	2277.77304504	Eh
Virial Ratio	2.00331405
Dispersion correction	-0.031627206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.15205	-0.71714	-1.86919
y	31.43199	-29.86873	1.56326
z	-0.03550	0.89777	0.86226
μ [Debye]			6.57002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.32169703	Eh
Final Single Point Energy	-2285.35332424
CPCM Dielectric	-0.03999215	Eh
Nuclear Repulsion	4242.45758781	Eh
Dispersion correction	-0.031627206	Eh

Report data

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