oxpoconazole_CONF152_octanol

Title:	oxpoconazole_CONF152_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212188
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_CONF152_octanol
Cl	-4.748037	1.026746	-2.734827
O	2.504260	1.591455	0.259988
O	1.820647	-2.480092	-1.345975
N	2.318084	-0.613676	-0.157307
N	0.943427	-2.301209	0.738105
N	0.406890	-3.326949	2.608766
C	2.016921	0.428167	0.879940
C	3.199430	-0.051091	-1.210103
C	3.626594	1.234211	-0.507677
C	0.518677	0.621121	1.111797
C	2.780532	0.177133	2.177180
C	4.409067	-0.922010	-1.511379
C	2.417451	0.286039	-2.478647
C	0.149700	1.950431	1.763380
C	1.732635	-1.800697	-0.345469
C	-1.337595	2.000062	2.133355
C	-2.236025	1.769974	0.950799
C	-0.398929	-2.579169	0.655628
C	1.379930	-2.794756	1.927371
C	-2.414287	2.764860	-0.008290
C	-2.862082	0.543754	0.746074
C	-0.710333	-3.190513	1.830152
C	-3.184600	2.547941	-1.140089
C	-3.636833	0.305353	-0.380395
C	-3.788643	1.312802	-1.318253
H	4.515184	1.076109	0.116860
H	3.847010	2.038987	-1.208857
H	0.144663	-0.184201	1.745061
H	0.002555	0.535182	0.152176
H	3.817383	-0.107196	1.997058
H	2.320562	-0.603704	2.777609
H	2.784143	1.084124	2.782031
H	4.158111	-1.796028	-2.107892
H	4.897566	-1.256376	-0.595066
H	5.136595	-0.336980	-2.077458
H	1.581712	0.954729	-2.266281
H	3.074740	0.792431	-3.187441
H	2.028033	-0.602431	-2.970444
H	0.727746	2.110219	2.676929
H	0.383401	2.781183	1.094672
H	-1.553257	2.973696	2.579920
H	-1.543717	1.252293	2.903277
H	-0.995193	-2.297400	-0.195944
H	2.418111	-2.761166	2.218188
H	-1.944138	3.732373	0.124289
H	-2.744134	-0.249964	1.474202
H	-1.678512	-3.538174	2.155103
H	-3.310861	3.334606	-1.871869
H	-4.112662	-0.656153	-0.520131

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	1.734632
O2	C9	1.405904
O2	C7	1.405375
O3	C15	1.212574
N4	C7	1.500672
N4	C8	1.483797
N4	C15	1.336852
N5	C15	1.430907
N5	C18	1.373311
N5	C19	1.359587
N6	C22	1.368591
N6	C19	1.301666
C7	C10	1.528308
C7	C11	1.526090
C8	C13	1.527859
C8	C9	1.525737
C8	C12	1.520687
C9	H26	1.097559
C9	H27	1.089909
C10	C14	1.525703
C10	H29	1.092996
C10	H28	1.090621
C11	H32	1.090179
C11	H30	1.090113
C11	H31	1.087103
C12	H35	1.091789
C12	H34	1.090899
C12	H33	1.087527
C13	H37	1.091261
C13	H36	1.091194
C13	H38	1.087607
C14	C16	1.533425
C14	H39	1.092813
C14	H40	1.091758
C16	C17	1.502849
C16	H42	1.092897
C16	H41	1.092654
C17	C20	1.393351
C17	C21	1.391932
C18	C22	1.360228
C18	H43	1.077079
C19	H44	1.078667
C20	C23	1.386148
C20	H45	1.083835
C21	C24	1.387806
C21	H46	1.083545
C22	H47	1.078810
C23	C25	1.386427
C23	H48	1.081797
C24	C25	1.384766
C24	H49	1.081866

Solvation input


CPCM Dielectric	-0.03084606Eh
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	-1513.52074104	Eh
Nuclear Repulsion	2463.42881902	Eh
Electronic Energy	-3976.94956007	Eh
One Electron Energy	-6963.72740841	Eh
Two Electron Energy	2986.77784834	Eh
Potential Energy	-3021.67828062	Eh
Kinetic Energy	1508.15753958	Eh
Virial Ratio	2.00355613
Dispersion correction	-0.030087525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.14513	-27.46131	1.68382
y	6.43323	-4.24847	2.18476
z	10.89448	-10.40235	0.49212
μ [Debye]			7.12185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52074104	Eh
Final Single Point Energy	-1513.55082857
CPCM Dielectric	-0.03084606	Eh
Nuclear Repulsion	2463.42881902	Eh
Dispersion correction	-0.030087525	Eh

Report data

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