oxpoconazole_CONF396_octanol

Title:	oxpoconazole_CONF396_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212012
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_CONF396_octanol
Cl	-5.990981	2.394115	-2.006520
O	2.857596	1.564256	0.125155
O	1.588635	-1.745782	2.254134
N	2.277022	-0.607571	0.417045
N	1.846808	-2.917760	0.326004
N	0.956758	-4.712482	-0.581645
C	2.450695	0.679843	1.145136
C	2.623505	-0.453808	-1.016842
C	2.467341	1.061005	-1.127214
C	1.161418	1.180345	1.808367
C	3.582892	0.609189	2.159806
C	4.069475	-0.855304	-1.295700
C	1.669976	-1.126846	-1.994163
C	-0.061312	1.305236	0.909236
C	1.898793	-1.702299	1.083118
C	-1.314744	1.656501	1.714285
C	-2.508816	1.846874	0.823872
C	2.888648	-3.768930	0.052056
C	0.706084	-3.548356	-0.055990
C	-3.298275	0.764734	0.442813
C	-2.823064	3.102019	0.309387
C	2.313894	-4.864919	-0.515902
C	-4.368947	0.922017	-0.424702
C	-3.889590	3.281006	-0.558984
C	-4.654855	2.184024	-0.920748
H	3.116158	1.483729	-1.895016
H	1.433935	1.329092	-1.373822
H	1.396448	2.162725	2.229064
H	0.927332	0.539319	2.658014
H	3.325317	-0.014521	3.012626
H	3.797946	1.609907	2.536254
H	4.492884	0.215243	1.706253
H	4.231563	-1.922001	-1.154538
H	4.772792	-0.316554	-0.659922
H	4.319229	-0.628145	-2.333001
H	1.868384	-2.188349	-2.128561
H	0.626764	-0.991544	-1.706029
H	1.797406	-0.659801	-2.972617
H	0.096502	2.079772	0.154690
H	-0.243834	0.372372	0.367014
H	-1.133067	2.568579	2.288873
H	-1.512198	0.863312	2.440041
H	3.909135	-3.542727	0.309979
H	-0.267602	-3.097588	0.061303
H	-3.080074	-0.223641	0.830141
H	-2.227902	3.962863	0.590523
H	2.806909	-5.756577	-0.870422
H	-4.971814	0.069130	-0.706506
H	-4.118710	4.265197	-0.945242

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	1.734437
O2	C7	1.410006
O2	C9	1.404987
O3	C15	1.212175
N4	C7	1.489199
N4	C8	1.483147
N4	C15	1.336091
N5	C15	1.432923
N5	C18	1.372942
N5	C19	1.358242
N6	C22	1.367252
N6	C19	1.301668
C7	C10	1.533823
C7	C11	1.521978
C8	C9	1.526836
C8	C12	1.526365
C8	C13	1.522286
C9	H27	1.095725
C9	H26	1.090495
C10	C14	1.522860
C10	H28	1.094210
C10	H29	1.089775
C11	H31	1.090595
C11	H32	1.090408
C11	H30	1.087502
C12	H35	1.090858
C12	H34	1.090468
C12	H33	1.088137
C13	H38	1.091669
C13	H37	1.090697
C13	H36	1.088217
C14	C16	1.530550
C14	H40	1.094328
C14	H39	1.092772
C16	C17	1.501627
C16	H41	1.093181
C16	H42	1.093096
C17	C20	1.392652
C17	C21	1.392421
C18	C22	1.361657
C18	H43	1.076608
C19	H44	1.079358
C20	C23	1.386960
C20	H45	1.083753
C21	C24	1.386933
C21	H46	1.083655
C22	H47	1.078797
C23	C25	1.385809
C23	H48	1.081794
C24	C25	1.385595
C24	H49	1.081815

Solvation input


CPCM Dielectric	-0.03189411Eh
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	-1513.52178824	Eh
Nuclear Repulsion	2384.36982463	Eh
Electronic Energy	-3897.89161288	Eh
One Electron Energy	-6805.32767247	Eh
Two Electron Energy	2907.43605960	Eh
Potential Energy	-3021.67954969	Eh
Kinetic Energy	1508.15776144	Eh
Virial Ratio	2.00355667
Dispersion correction	-0.028557126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.48993	-30.52770	1.96223
y	-0.98640	2.57955	1.59315
z	4.89263	-5.43818	-0.54556
μ [Debye]			6.57247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52178824	Eh
Final Single Point Energy	-1513.55034537
CPCM Dielectric	-0.03189411	Eh
Nuclear Repulsion	2384.36982463	Eh
Dispersion correction	-0.028557126	Eh

Report data

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