oxpoconazole_CONF302_octanol

Title:	oxpoconazole_CONF302_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212073
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_CONF302_octanol
Cl	-5.986129	1.600004	-1.701561
O	2.363953	1.684013	0.037046
O	2.392695	-1.700221	2.399335
N	2.163919	-0.514222	0.476470
N	1.728161	-2.821303	0.545193
N	1.794314	-4.939205	-0.046653
C	2.402058	0.805263	1.132931
C	2.270487	-0.390393	-1.004121
C	2.900613	1.003906	-1.068162
C	1.294010	1.184395	2.115408
C	3.771827	0.882958	1.805984
C	3.199671	-1.406889	-1.652313
C	0.918436	-0.367830	-1.708859
C	-0.138368	1.136048	1.584980
C	2.129891	-1.627486	1.217259
C	-0.606117	2.418110	0.888066
C	-1.955320	2.253851	0.246523
C	0.483117	-3.123252	0.047822
C	2.466532	-3.961441	0.487161
C	-3.101471	2.056249	1.015595
C	-2.092359	2.253699	-1.138660
C	0.551010	-4.433142	-0.313657
C	-4.340832	1.855848	0.427987
C	-3.323964	2.056230	-1.747771
C	-4.440795	1.854305	-0.955257
H	3.995806	0.946293	-1.020504
H	2.631703	1.538197	-1.979443
H	1.522789	2.188566	2.486317
H	1.381908	0.529843	2.982467
H	3.822947	0.280441	2.708420
H	3.967866	1.919131	2.085451
H	4.574178	0.557303	1.142559
H	4.120054	-1.540899	-1.082719
H	3.479894	-1.038667	-2.641229
H	2.733346	-2.378827	-1.803674
H	0.251976	0.387662	-1.292742
H	1.067827	-0.130362	-2.763509
H	0.411490	-1.328808	-1.671081
H	-0.267320	0.281839	0.915119
H	-0.805040	0.940243	2.428177
H	0.116999	2.723139	0.132009
H	-0.640076	3.225482	1.626103
H	-0.330302	-2.418308	0.042881
H	3.490114	-3.997938	0.827162
H	-3.034712	2.059932	2.097268
H	-1.223477	2.417302	-1.765097
H	-0.233547	-5.037771	-0.741405
H	-5.217176	1.704620	1.044086
H	-3.404030	2.060903	-2.826621

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	1.734847
O2	C7	1.405211
O2	C9	1.404291
O3	C15	1.213120
N4	C7	1.492880
N4	C8	1.489577
N4	C15	1.337641
N5	C15	1.427676
N5	C18	1.374295
N5	C19	1.359586
N6	C22	1.368647
N6	C19	1.301098
C7	C10	1.528651
C7	C11	1.528170
C8	C9	1.531414
C8	C13	1.524863
C8	C12	1.522104
C9	H26	1.097742
C9	H27	1.090052
C10	C14	1.528201
C10	H28	1.094656
C10	H29	1.089934
C11	H31	1.090957
C11	H32	1.090849
C11	H30	1.086292
C12	H34	1.091818
C12	H33	1.090642
C12	H35	1.088592
C13	H37	1.091327
C13	H36	1.089996
C13	H38	1.087152
C14	C16	1.532371
C14	H39	1.093168
C14	H40	1.092599
C16	C17	1.502966
C16	H42	1.094395
C16	H41	1.089753
C17	C20	1.394339
C17	C21	1.391945
C18	C22	1.360547
C18	H43	1.076393
C19	H44	1.079191
C20	C23	1.386167
C20	H45	1.083737
C21	C24	1.388114
C21	H46	1.083580
C22	H47	1.078923
C23	C25	1.386852
C23	H48	1.081863
C24	C25	1.384256
C24	H49	1.081827

Solvation input


CPCM Dielectric	-0.03050346Eh
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	-1513.51918978	Eh
Nuclear Repulsion	2422.48332060	Eh
Electronic Energy	-3936.00251037	Eh
One Electron Energy	-6881.50920738	Eh
Two Electron Energy	2945.50669701	Eh
Potential Energy	-3021.66765427	Eh
Kinetic Energy	1508.14846450	Eh
Virial Ratio	2.00356114
Dispersion correction	-0.030111829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.46850	-28.36994	1.09855
y	3.33468	-1.29343	2.04126
z	2.62104	-3.55645	-0.93541
μ [Debye]			6.35375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51918978	Eh
Final Single Point Energy	-1513.5493016
CPCM Dielectric	-0.03050346	Eh
Nuclear Repulsion	2422.4833206	Eh
Dispersion correction	-0.030111829	Eh

Report data

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