oxpoconazole_CONF88_octanol

Title:	oxpoconazole_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435716
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF88_octanol
Cl	-4.682097	1.776683	-2.904141
O	2.458286	1.417903	0.421950
O	2.610176	-2.766614	-0.997357
N	2.079072	-0.707753	-0.203753
N	1.479262	-2.652819	0.967636
N	-0.123768	-3.568051	2.166936
C	1.852102	0.252711	0.922590
C	2.548387	0.014522	-1.410367
C	2.246806	1.445045	-0.968130
C	0.352560	0.486642	1.161195
C	2.595541	-0.115247	2.195026
C	4.051049	-0.153462	-1.629049
C	1.755816	-0.345176	-2.657281
C	0.028981	1.781461	1.896092
C	2.114766	-2.043266	-0.160186
C	-1.469442	1.910227	2.189391
C	-2.307639	1.885908	0.941837
C	2.094854	-3.501384	1.854847
C	0.139884	-2.754950	1.186801
C	-2.330153	2.982002	0.081778
C	-3.038734	0.757179	0.583460
C	1.089103	-4.032687	2.599984
C	-3.056021	2.958605	-1.098706
C	-3.771288	0.712389	-0.594389
C	-3.771670	1.817673	-1.428332
H	2.923958	2.172469	-1.415534
H	1.219430	1.741092	-1.219370
H	-0.044130	-0.346610	1.742726
H	-0.175379	0.468699	0.204353
H	2.093949	-0.895060	2.762446
H	2.655304	0.760704	2.841177
H	3.614863	-0.436943	1.980104
H	4.619306	0.169197	-0.755408
H	4.366264	0.459285	-2.475091
H	4.320675	-1.183406	-1.850711
H	1.985177	0.371381	-3.447777
H	2.000212	-1.335872	-3.034425
H	0.681427	-0.301114	-2.473267
H	0.565870	1.828142	2.846865
H	0.356429	2.644897	1.312824
H	-1.639398	2.844199	2.730654
H	-1.781168	1.103401	2.857523
H	3.164561	-3.622059	1.890060
H	-0.584548	-2.238162	0.576975
H	-1.774488	3.877552	0.334679
H	-3.040452	-0.110515	1.232692
H	1.172527	-4.722833	3.424719
H	-3.064144	3.821585	-1.751070
H	-4.331636	-0.175861	-0.853681

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	1.734523
O2	C9	1.406337
O2	C7	1.405622
O3	C15	1.212237
N4	C15	1.336700
N4	C7	1.497550
N4	C8	1.482516
N5	C18	1.373375
N5	C15	1.430875
N5	C19	1.361028
N6	C22	1.369114
N6	C19	1.300504
C7	C11	1.518943
C7	C10	1.536321
C8	C12	1.527754
C8	C9	1.527390
C8	C13	1.520640
C9	H27	1.098302
C9	H26	1.089886
C10	H28	1.090803
C10	H29	1.092972
C10	C14	1.523592
C11	H31	1.090125
C11	H32	1.090274
C11	H30	1.087046
C12	H34	1.091149
C12	H33	1.090997
C12	H35	1.087482
C13	H37	1.087863
C13	H36	1.091304
C13	H38	1.090924
C14	H40	1.092220
C14	H39	1.092885
C14	C16	1.532278
C16	C17	1.503182
C16	H41	1.092774
C16	H42	1.092951
C17	C20	1.393424
C17	C21	1.391748
C18	C22	1.359797
C18	H43	1.077068
C19	H44	1.078777
C20	C23	1.385992
C20	H45	1.083851
C21	C24	1.387793
C21	H46	1.083696
C22	H47	1.078633
C23	H48	1.081841
C23	C25	1.386554
C24	H49	1.081763
C24	C25	1.384599

Solvation input


CPCM Dielectric	-0.02994329Eh
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	-1513.52131361	Eh
Nuclear Repulsion	2441.55075199	Eh
Electronic Energy	-3955.07206559	Eh
One Electron Energy	-6919.72755533	Eh
Two Electron Energy	2964.65548974	Eh
Potential Energy	-3021.68515001	Eh
Kinetic Energy	1508.16383640	Eh
Virial Ratio	2.00355232
Dispersion correction	-0.029557394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.71370	-23.58886	1.12484
y	4.02201	-1.84551	2.17650
z	10.64377	-10.14931	0.49446
μ [Debye]			6.35292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52131361	Eh
Final Single Point Energy	-1513.550871
CPCM Dielectric	-0.02994329	Eh
Nuclear Repulsion	2441.55075199	Eh
Dispersion correction	-0.029557394	Eh

Report data

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