oxpoconazole_CONF442_octanol

Title:	oxpoconazole_CONF442_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212002
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_CONF442_octanol
Cl	-6.565051	4.776333	0.316243
O	1.901441	0.965893	0.477817
O	1.163477	-3.086129	0.791163
N	2.309128	-1.227626	0.174304
N	3.218696	-3.370151	-0.132411
N	5.058719	-4.572654	-0.026095
C	1.302670	-0.279556	0.737001
C	3.318409	-0.495988	-0.634415
C	2.594802	0.849831	-0.738067
C	-0.038116	-0.397088	-0.003545
C	1.164619	-0.412906	2.243185
C	4.636266	-0.306228	0.110421
C	3.546419	-1.064594	-2.027462
C	-1.035704	0.695585	0.366322
C	2.138607	-2.544539	0.314560
C	-2.281378	0.607446	-0.503630
C	-3.327919	1.666134	-0.266143
C	3.129848	-4.304147	-1.135131
C	4.391977	-3.596437	0.517466
C	-3.253680	2.593053	0.768350
C	-4.432622	1.729027	-1.116909
C	4.286146	-5.017042	-1.064678
C	-4.243463	3.550798	0.954877
C	-5.428938	2.674815	-0.948545
C	-5.325087	3.584270	0.093974
H	3.286652	1.686068	-0.836281
H	1.915375	0.870743	-1.599735
H	-0.476841	-1.373366	0.202159
H	0.144165	-0.368227	-1.082533
H	2.143597	-0.473176	2.719737
H	0.588395	-1.291505	2.522292
H	0.652464	0.460490	2.646932
H	4.480789	0.110267	1.106152
H	5.272447	0.384341	-0.445158
H	5.194139	-1.234582	0.211864
H	2.607974	-1.337064	-2.512130
H	4.021704	-0.298493	-2.643196
H	4.207010	-1.929407	-2.037200
H	-1.316634	0.600514	1.418598
H	-0.575779	1.679894	0.249104
H	-2.746038	-0.375332	-0.370893
H	-1.985790	0.647907	-1.556810
H	2.286919	-4.354626	-1.803940
H	4.683475	-3.038086	1.393345
H	-2.416287	2.588989	1.453656
H	-4.518394	1.022415	-1.934376
H	4.603543	-5.823665	-1.706742
H	-4.162574	4.261105	1.766886
H	-6.273997	2.701916	-1.623419

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	1.734338
O2	C7	1.406004
O2	C9	1.404491
O3	C15	1.212992
N4	C7	1.492790
N4	C8	1.485924
N4	C15	1.335294
N5	C15	1.431087
N5	C18	1.373204
N5	C19	1.360196
N6	C22	1.368578
N6	C19	1.301155
C7	C10	1.536206
C7	C11	1.518364
C8	C9	1.531529
C8	C12	1.525627
C8	C13	1.521802
C9	H27	1.097511
C9	H26	1.089768
C10	C14	1.525096
C10	H29	1.094657
C10	H28	1.089914
C11	H30	1.090473
C11	H32	1.090016
C11	H31	1.087139
C12	H34	1.090999
C12	H33	1.090468
C12	H35	1.087821
C13	H37	1.091758
C13	H36	1.090790
C13	H38	1.088291
C14	C16	1.521936
C14	H39	1.093273
C14	H40	1.092765
C16	C17	1.507471
C16	H41	1.095162
C16	H42	1.094622
C17	C21	1.395753
C17	C20	1.390995
C18	C22	1.360224
C18	H43	1.077211
C19	H44	1.078838
C20	C23	1.389870
C20	H45	1.082076
C21	C24	1.384018
C21	H46	1.083932
C22	H47	1.078716
C23	C25	1.382818
C23	H48	1.081868
C24	C25	1.387350
C24	H49	1.081811

Solvation input


CPCM Dielectric	-0.03241134Eh
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	-1513.52199053	Eh
Nuclear Repulsion	2300.27032617	Eh
Electronic Energy	-3813.79231670	Eh
One Electron Energy	-6637.14943408	Eh
Two Electron Energy	2823.35711738	Eh
Potential Energy	-3021.67450617	Eh
Kinetic Energy	1508.15251564	Eh
Virial Ratio	2.00356030
Dispersion correction	-0.027016460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.19012	-28.56791	0.62221
y	-10.86409	12.08884	1.22475
z	-4.54595	3.15053	-1.39542
μ [Debye]			4.97723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52199053	Eh
Final Single Point Energy	-1513.54900699
CPCM Dielectric	-0.03241134	Eh
Nuclear Repulsion	2300.27032617	Eh
Dispersion correction	-0.027016460	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License