oxpoconazole_CONF193_octanol

Title:	oxpoconazole_CONF193_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212151
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_CONF193_octanol
Cl	-5.493747	1.513022	-1.842272
O	1.534771	1.462642	-0.229977
O	2.151293	-1.727886	2.330457
N	1.834535	-0.706388	0.326825
N	2.070221	-3.036205	0.479771
N	2.835372	-5.034370	-0.029837
C	1.613253	0.651804	0.916297
C	2.004294	-0.609700	-1.146110
C	2.332221	0.879849	-1.227766
C	0.273700	0.695443	1.651559
C	2.789805	1.103364	1.779685
C	3.160600	-1.416454	-1.718733
C	0.708122	-0.900026	-1.896912
C	-0.134735	2.038076	2.255739
C	2.025991	-1.761671	1.124229
C	-0.600550	3.130513	1.285578
C	-1.815124	2.739053	0.490221
C	1.022235	-3.717413	-0.089907
C	3.128352	-3.887892	0.511505
C	-1.717707	2.309971	-0.830964
C	-3.081482	2.776448	1.071776
C	1.520476	-4.945834	-0.398038
C	-2.839802	1.931789	-1.554977
C	-4.215150	2.401864	0.366913
C	-4.082928	1.979775	-0.946849
H	3.401436	1.057095	-1.053120
H	2.070531	1.313361	-2.192639
H	0.322466	-0.025508	2.468158
H	-0.504011	0.336986	0.971509
H	3.746508	0.896566	1.297761
H	2.797344	0.623647	2.754337
H	2.728838	2.180297	1.937599
H	2.919303	-2.466617	-1.871091
H	4.057032	-1.343884	-1.101841
H	3.408954	-1.008529	-2.700510
H	-0.125844	-0.310354	-1.514801
H	0.833457	-0.657267	-2.953247
H	0.431908	-1.950967	-1.843634
H	-0.951229	1.837280	2.954813
H	0.676006	2.438479	2.869235
H	0.206733	3.420175	0.614011
H	-0.837489	4.017006	1.879540
H	0.034333	-3.299027	-0.175955
H	4.085894	-3.597751	0.915961
H	-0.748650	2.270584	-1.310782
H	-3.194242	3.113115	2.095910
H	0.998668	-5.771554	-0.855971
H	-2.740430	1.606132	-2.581886
H	-5.188680	2.445373	0.836794

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	1.734950
O2	C7	1.406258
O2	C9	1.403979
O3	C15	1.213189
N4	C7	1.497040
N4	C8	1.485835
N4	C15	1.336462
N5	C15	1.428887
N5	C18	1.373627
N5	C19	1.358683
N6	C22	1.368343
N6	C19	1.301269
C7	C10	1.528698
C7	C11	1.527619
C8	C9	1.527403
C8	C13	1.525796
C8	C12	1.521773
C9	H26	1.097788
C9	H27	1.089676
C10	C14	1.527912
C10	H29	1.093524
C10	H28	1.090405
C11	H30	1.091007
C11	H32	1.090155
C11	H31	1.086339
C12	H35	1.091773
C12	H34	1.090602
C12	H33	1.088246
C13	H37	1.091093
C13	H36	1.090514
C13	H38	1.087938
C14	C16	1.533497
C14	H39	1.093474
C14	H40	1.092703
C16	C17	1.503670
C16	H42	1.093069
C16	H41	1.089317
C17	C21	1.394011
C17	C20	1.392527
C18	C22	1.360958
C18	H43	1.076291
C19	H44	1.079191
C20	C23	1.387917
C20	H45	1.082057
C21	C24	1.386488
C21	H46	1.083933
C22	H47	1.078796
C23	C25	1.384733
C23	H48	1.081882
C24	C25	1.386222
C24	H49	1.081870

Solvation input


CPCM Dielectric	-0.03018025Eh
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	-1513.51960731	Eh
Nuclear Repulsion	2430.48138432	Eh
Electronic Energy	-3944.00099163	Eh
One Electron Energy	-6897.58288119	Eh
Two Electron Energy	2953.58188957	Eh
Potential Energy	-3021.67416245	Eh
Kinetic Energy	1508.15455514	Eh
Virial Ratio	2.00355736
Dispersion correction	-0.030330942	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.61938	-24.05791	0.56147
y	4.68984	-2.60767	2.08217
z	3.83804	-4.73031	-0.89226
μ [Debye]			5.93216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51960731	Eh
Final Single Point Energy	-1513.54993825
CPCM Dielectric	-0.03018025	Eh
Nuclear Repulsion	2430.48138432	Eh
Dispersion correction	-0.030330942	Eh

Report data

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