oxpoconazole_CONF293_octanol

Title:	oxpoconazole_CONF293_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212082
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF293_octanol
Cl	-6.182242	1.668475	-1.504076
O	2.425054	1.677575	0.067160
O	2.328451	-1.720482	2.406746
N	2.219492	-0.526101	0.478514
N	1.810511	-2.839055	0.504939
N	1.946969	-4.951961	-0.092571
C	2.396902	0.791328	1.156923
C	2.429110	-0.392378	-0.988812
C	3.043637	1.010809	-1.002930
C	1.221440	1.153834	2.062930
C	3.716111	0.878708	1.924071
C	3.415518	-1.392389	-1.575049
C	1.128874	-0.383876	-1.785772
C	-0.177109	1.090690	1.451747
C	2.148693	-1.644602	1.209557
C	-0.596131	2.330969	0.655926
C	-1.990349	2.200355	0.110415
C	0.609356	-3.153303	-0.084348
C	2.566141	-3.969600	0.493301
C	-3.099040	2.270437	0.952588
C	-2.214166	1.968563	-1.243473
C	0.720503	-4.459511	-0.447947
C	-4.387412	2.109581	0.467621
C	-3.495731	1.804562	-1.750489
C	-4.574748	1.873882	-0.885992
H	4.133686	0.967287	-0.882649
H	2.829590	1.546738	-1.927543
H	1.412833	2.159914	2.449375
H	1.259169	0.498404	2.933139
H	4.564890	0.555903	1.319804
H	3.707142	0.278658	2.829746
H	3.886011	1.916633	2.213819
H	4.296298	-1.514103	-0.943445
H	3.757367	-1.016948	-2.541558
H	2.975355	-2.370639	-1.759634
H	1.344281	-0.120645	-2.822454
H	0.641939	-1.355750	-1.801887
H	0.419856	0.348338	-1.399480
H	-0.285479	0.196627	0.831049
H	-0.887807	0.955997	2.271127
H	0.099172	2.511419	-0.163297
H	-0.536690	3.204734	1.311833
H	-0.211639	-2.459519	-0.143320
H	3.563400	-3.996214	0.904673
H	-2.962004	2.459397	2.010986
H	-1.375800	1.922119	-1.928371
H	-0.022477	-5.071319	-0.935249
H	-5.233500	2.169934	1.139040
H	-3.644084	1.627846	-2.807388

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	C25	1.734433
O2	C7	1.404923
O2	C9	1.404391
O3	C15	1.212985
N4	C7	1.492425
N4	C8	1.488243
N4	C15	1.338089
N5	C15	1.427435
N5	C18	1.374330
N5	C19	1.359869
N6	C22	1.368582
N6	C19	1.300636
C7	C11	1.528550
C7	C10	1.527734
C8	C9	1.531919
C8	C13	1.525068
C8	C12	1.522070
C9	H26	1.097528
C9	H27	1.089929
C10	C14	1.527570
C10	H28	1.094609
C10	H29	1.090081
C11	H32	1.090921
C11	H30	1.090765
C11	H31	1.086456
C12	H34	1.091768
C12	H33	1.090647
C12	H35	1.088480
C13	H36	1.091055
C13	H38	1.089984
C13	H37	1.087154
C14	C16	1.532058
C14	H39	1.093782
C14	H40	1.092986
C16	C17	1.502826
C16	H42	1.094172
C16	H41	1.089557
C17	C20	1.394045
C17	C21	1.391702
C18	C22	1.360418
C18	H43	1.076497
C19	H44	1.079102
C20	C23	1.385991
C20	H45	1.083832
C21	C24	1.387937
C21	H46	1.083559
C22	H47	1.078792
C23	C25	1.386693
C23	H48	1.081809
C24	C25	1.384355
C24	H49	1.081791

Solvation input


CPCM Dielectric	-0.03071786Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.51957271	Eh
Nuclear Repulsion	2413.31743824	Eh
Electronic Energy	-3926.83701095	Eh
One Electron Energy	-6863.15152151	Eh
Two Electron Energy	2936.31451056	Eh
Potential Energy	-3021.67578479	Eh
Kinetic Energy	1508.15621208	Eh
Virial Ratio	2.00355624
Dispersion correction	-0.029956116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.73086	-29.51257	1.21829
y	2.99778	-0.97729	2.02048
z	1.76635	-2.75584	-0.98949
μ [Debye]			6.50307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51957271	Eh
Final Single Point Energy	-1513.54952883
CPCM Dielectric	-0.03071786	Eh
Nuclear Repulsion	2413.31743824	Eh
Dispersion correction	-0.029956116	Eh

Report data

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