oxpoconazole_CONF252_octanol

Title:	oxpoconazole_CONF252_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212113
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_CONF252_octanol
Cl	-6.531028	4.533827	0.991664
O	1.714460	0.777875	0.949607
O	1.035743	-3.164128	-0.083298
N	2.236713	-1.250394	0.119776
N	3.249963	-3.249109	-0.582404
N	5.042034	-4.517699	-0.432288
C	1.106357	-0.464674	0.697337
C	3.388164	-0.361914	-0.183577
C	2.674849	0.986544	-0.053846
C	-0.033201	-0.309147	-0.320457
C	0.640381	-1.022425	2.030966
C	4.489910	-0.458438	0.867690
C	3.952416	-0.512451	-1.588811
C	-1.137201	0.635084	0.141594
C	2.076147	-2.545339	-0.161917
C	-2.178886	0.855523	-0.956837
C	-3.281172	1.769847	-0.504880
C	3.418205	-3.829924	-1.815109
C	4.244485	-3.720144	0.216767
C	-4.422865	1.264927	0.111918
C	-3.167229	3.150829	-0.644043
C	4.542385	-4.587855	-1.704249
C	-5.425376	2.104150	0.575159
C	-4.157848	4.007594	-0.187762
C	-5.282644	3.473661	0.420493
H	3.349325	1.783783	0.257940
H	2.215655	1.285884	-1.004681
H	-0.462211	-1.288770	-0.530915
H	0.377092	0.052176	-1.268758
H	1.490084	-1.269053	2.668275
H	0.029868	-1.913250	1.907004
H	0.038706	-0.279055	2.553911
H	4.097837	-0.339813	1.878232
H	5.224328	0.330652	0.699693
H	5.027551	-1.402752	0.818255
H	3.162728	-0.590544	-2.337272
H	4.539768	0.376908	-1.825436
H	4.618998	-1.366032	-1.694512
H	-1.637997	0.230011	1.025071
H	-0.716843	1.600175	0.435319
H	-2.597449	-0.108032	-1.259352
H	-1.689621	1.274380	-1.840328
H	2.755209	-3.634583	-2.641246
H	4.311267	-3.468480	1.263757
H	-4.540350	0.194478	0.233055
H	-2.290909	3.573201	-1.121672
H	5.018201	-5.177846	-2.471872
H	-6.306402	1.691022	1.047861
H	-4.051433	5.077299	-0.309365

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	1.734546
O2	C7	1.406185
O2	C9	1.404567
O3	C15	1.213063
N4	C7	1.492862
N4	C8	1.485685
N4	C15	1.334921
N5	C15	1.431763
N5	C18	1.373031
N5	C19	1.360008
N6	C22	1.368377
N6	C19	1.301327
C7	C10	1.535801
C7	C11	1.518811
C8	C9	1.531009
C8	C12	1.525884
C8	C13	1.521750
C9	H27	1.097520
C9	H26	1.089825
C10	C14	1.524428
C10	H29	1.094609
C10	H28	1.089956
C11	H30	1.090405
C11	H32	1.089992
C11	H31	1.087043
C12	H34	1.090988
C12	H33	1.090407
C12	H35	1.087764
C13	H37	1.091757
C13	H36	1.090825
C13	H38	1.088166
C14	C16	1.529788
C14	H39	1.093349
C14	H40	1.092875
C16	C17	1.501762
C16	H42	1.093333
C16	H41	1.093228
C17	C21	1.392645
C17	C20	1.392425
C18	C22	1.360342
C18	H43	1.077137
C19	H44	1.078880
C20	C23	1.387053
C20	H45	1.083669
C21	C24	1.386926
C21	H46	1.083727
C22	H47	1.078766
C23	C25	1.385588
C23	H48	1.081817
C24	C25	1.385722
C24	H49	1.081841

Solvation input


CPCM Dielectric	-0.03246493Eh
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	-1513.52357489	Eh
Nuclear Repulsion	2304.35658939	Eh
Electronic Energy	-3817.88016428	Eh
One Electron Energy	-6645.39203246	Eh
Two Electron Energy	2827.51186818	Eh
Potential Energy	-3021.67999768	Eh
Kinetic Energy	1508.15642279	Eh
Virial Ratio	2.00355875
Dispersion correction	-0.027168600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.50249	-28.64575	0.85674
y	-9.21863	10.85906	1.64042
z	-4.39925	3.46871	-0.93055
μ [Debye]			5.26521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52357489	Eh
Final Single Point Energy	-1513.55074349
CPCM Dielectric	-0.03246493	Eh
Nuclear Repulsion	2304.35658939	Eh
Dispersion correction	-0.027168600	Eh

Report data

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