oxpoconazole_CONF224_octanol

Title:	oxpoconazole_CONF224_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212126
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_CONF224_octanol
Cl	-4.930986	1.461926	-2.454153
O	2.086433	1.549682	-0.243976
O	1.746844	-1.614054	2.391404
N	1.904479	-0.622800	0.355983
N	1.672097	-2.949585	0.560592
N	2.120285	-5.069262	0.181251
C	1.844725	0.766955	0.900929
C	2.269756	-0.597242	-1.084107
C	2.886749	0.799641	-1.120880
C	0.434534	1.077951	1.396425
C	2.926681	1.042089	1.942434
C	3.304738	-1.628646	-1.506559
C	1.046229	-0.638336	-1.996705
C	0.197090	2.540071	1.752266
C	1.779795	-1.667642	1.179685
C	-1.263767	2.806726	2.132811
C	-2.218704	2.491469	1.015305
C	0.628398	-3.437027	-0.187119
C	2.529351	-3.983071	0.769688
C	-3.026122	1.358559	1.048772
C	-2.277628	3.303897	-0.115438
C	0.930458	-4.744981	-0.411334
C	-3.864119	1.034049	-0.009146
C	-3.107146	2.998300	-1.182732
C	-3.894233	1.858543	-1.120763
H	3.937200	0.775762	-0.801649
H	2.844338	1.248814	-2.113205
H	0.217415	0.457420	2.268282
H	-0.264698	0.774988	0.612406
H	3.024587	2.119926	2.076820
H	3.899025	0.660224	1.627248
H	2.692351	0.605968	2.909598
H	2.883391	-2.617719	-1.676985
H	4.121497	-1.709022	-0.788565
H	3.737497	-1.307645	-2.456180
H	0.550028	-1.605658	-1.979139
H	0.314086	0.124954	-1.732318
H	1.354857	-0.457993	-3.027530
H	0.827182	2.836026	2.594652
H	0.470890	3.186047	0.914545
H	-1.363049	3.856941	2.418291
H	-1.524091	2.219369	3.016981
H	-0.234186	-2.844958	-0.439093
H	3.439998	-3.865761	1.336784
H	-3.003102	0.706828	1.914172
H	-1.664605	4.195977	-0.171562
H	0.346975	-5.470157	-0.956906
H	-4.480412	0.146120	0.037585
H	-3.137285	3.642718	-2.051168

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	1.734961
O2	C7	1.407797
O2	C9	1.404289
O3	C15	1.213351
N4	C7	1.493973
N4	C8	1.485914
N4	C15	1.336311
N5	C15	1.427674
N5	C18	1.373310
N5	C19	1.358933
N6	C22	1.368212
N6	C19	1.301309
C7	C11	1.526781
C7	C10	1.526720
C8	C9	1.527519
C8	C13	1.526939
C8	C12	1.521002
C9	H26	1.098147
C9	H27	1.090075
C10	C14	1.523416
C10	H29	1.093342
C10	H28	1.091940
C11	H31	1.091153
C11	H30	1.090586
C11	H32	1.086517
C12	H35	1.091834
C12	H34	1.090445
C12	H33	1.088505
C13	H38	1.091043
C13	H37	1.090204
C13	H36	1.087307
C14	C16	1.532978
C14	H39	1.092803
C14	H40	1.092716
C16	C17	1.503367
C16	H42	1.092938
C16	H41	1.092844
C17	C21	1.393589
C17	C20	1.391592
C18	C22	1.360976
C18	H43	1.076145
C19	H44	1.079184
C20	C23	1.388069
C20	H45	1.083605
C21	C24	1.385859
C21	H46	1.083861
C22	H47	1.078880
C23	C25	1.384337
C23	H48	1.081859
C24	C25	1.386504
C24	H49	1.081834

Solvation input


CPCM Dielectric	-0.03097601Eh
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	-1513.52217104	Eh
Nuclear Repulsion	2421.31880216	Eh
Electronic Energy	-3934.84097320	Eh
One Electron Energy	-6879.51325460	Eh
Two Electron Energy	2944.67228140	Eh
Potential Energy	-3021.67883111	Eh
Kinetic Energy	1508.15666008	Eh
Virial Ratio	2.00355766
Dispersion correction	-0.028764047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.58204	-23.73666	0.84538
y	5.06867	-3.00830	2.06036
z	6.22610	-7.01607	-0.78997
μ [Debye]			6.00630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52217104	Eh
Final Single Point Energy	-1513.55093508
CPCM Dielectric	-0.03097601	Eh
Nuclear Repulsion	2421.31880216	Eh
Dispersion correction	-0.028764047	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License