oxpoconazole_CONF21_octanol

Title:	oxpoconazole_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212136
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_CONF21_octanol
Cl	-5.338037	-0.857692	-0.135860
O	3.122277	1.572272	0.624211
O	2.217919	-1.972839	-1.874754
N	2.571544	-0.432675	-0.246246
N	0.603000	-1.717346	-0.301630
N	-0.859415	-2.707713	1.011005
C	2.076065	0.632881	0.684689
C	3.970448	-0.155380	-0.650245
C	4.323615	0.869832	0.422305
C	0.816344	1.313180	0.158122
C	1.923553	0.135430	2.121002
C	4.872421	-1.375154	-0.543293
C	4.051461	0.483610	-2.035513
C	0.363169	2.517032	0.975561
C	1.864609	-1.376638	-0.879575
C	-0.886602	3.168554	0.373489
C	-2.034666	2.206323	0.237824
C	-0.603479	-1.671292	-0.959444
C	0.389639	-2.372759	0.871846
C	-2.446499	1.745027	-1.008495
C	-2.680365	1.706841	1.367275
C	-1.492554	-2.262087	-0.118196
C	-3.465632	0.811969	-1.135350
C	-3.697065	0.771071	1.263139
C	-4.080109	0.329490	0.006444
H	4.670953	0.383482	1.343293
H	5.094184	1.569122	0.097661
H	-0.000782	0.593739	0.139458
H	0.993727	1.616370	-0.879009
H	0.972825	-0.365727	2.287894
H	1.962402	0.983358	2.804809
H	2.720941	-0.552384	2.402776
H	4.716402	-2.083530	-1.353954
H	4.727549	-1.896387	0.404106
H	5.914607	-1.053088	-0.586531
H	3.452541	1.393648	-2.092845
H	5.086103	0.753608	-2.253336
H	3.717443	-0.194831	-2.817459
H	0.143228	2.214067	2.002668
H	1.152868	3.268730	1.033830
H	-0.642264	3.586554	-0.606172
H	-1.179089	4.011113	1.005261
H	-0.717627	-1.202349	-1.922034
H	1.189438	-2.597915	1.559725
H	-1.961716	2.113955	-1.904576
H	-2.386229	2.047602	2.353312
H	-2.553977	-2.387044	-0.261849
H	-3.767441	0.464005	-2.114250
H	-4.183612	0.393081	2.152388

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	1.735521
O2	C7	1.407364
O2	C9	1.406201
O3	C15	1.212710
N4	C7	1.499183
N4	C8	1.482242
N4	C15	1.338629
N5	C15	1.428902
N5	C18	1.374930
N5	C19	1.360932
N6	C22	1.369139
N6	C19	1.300652
C7	C11	1.527649
C7	C10	1.525443
C8	C13	1.527691
C8	C9	1.525172
C8	C12	1.520803
C9	H26	1.097907
C9	H27	1.090035
C10	C14	1.524085
C10	H29	1.095002
C10	H28	1.088870
C11	H32	1.090097
C11	H31	1.089992
C11	H30	1.087610
C12	H35	1.091672
C12	H34	1.090980
C12	H33	1.087800
C13	H37	1.091252
C13	H36	1.090945
C13	H38	1.087791
C14	C16	1.532612
C14	H39	1.093211
C14	H40	1.091819
C16	C17	1.504109
C16	H42	1.092973
C16	H41	1.092777
C17	C21	1.393581
C17	C20	1.391298
C18	C22	1.359114
C18	H43	1.076809
C19	H44	1.078680
C20	C23	1.387560
C20	H45	1.083551
C21	C24	1.385709
C21	H46	1.083929
C22	H47	1.078364
C23	C25	1.383496
C23	H48	1.081856
C24	C25	1.386001
C24	H49	1.081836

Solvation input


CPCM Dielectric	-0.03085324Eh
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	-1513.52055236	Eh
Nuclear Repulsion	2499.68058177	Eh
Electronic Energy	-4013.20113414	Eh
One Electron Energy	-7036.57127912	Eh
Two Electron Energy	3023.37014498	Eh
Potential Energy	-3021.68080059	Eh
Kinetic Energy	1508.16024823	Eh
Virial Ratio	2.00355420
Dispersion correction	-0.032050881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.74386	-32.51301	2.23085
y	13.48044	-11.15481	2.32564
z	2.88774	-2.34792	0.53982
μ [Debye]			8.30539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52055236	Eh
Final Single Point Energy	-1513.55260325
CPCM Dielectric	-0.03085324	Eh
Nuclear Repulsion	2499.68058177	Eh
Dispersion correction	-0.032050881	Eh

Report data

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