oxpoconazole_CONF279_octanol

Title:	oxpoconazole_CONF279_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212093
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_CONF279_octanol
Cl	-6.552874	4.565496	0.784571
O	1.752120	0.870158	0.824202
O	1.039551	-3.146651	0.190618
N	2.248569	-1.228858	0.166871
N	3.228063	-3.288879	-0.399045
N	4.412097	-4.683885	-1.620620
C	1.137755	-0.389372	0.704562
C	3.405181	-0.380657	-0.215273
C	2.702050	0.978321	-0.205128
C	-0.032262	-0.322492	-0.287664
C	0.712987	-0.821371	2.098071
C	4.505053	-0.393135	0.842936
C	3.970763	-0.658306	-1.600562
C	-1.128183	0.651742	0.129906
C	2.077071	-2.543815	0.012720
C	-2.201965	0.780456	-0.951769
C	-3.300204	1.720195	-0.543745
C	4.269553	-3.708591	0.392667
C	3.351577	-3.930467	-1.590297
C	-4.420636	1.257533	0.141593
C	-3.205380	3.085960	-0.799143
C	4.989025	-4.562108	-0.385858
C	-5.422941	2.122251	0.555615
C	-4.196279	3.967730	-0.393877
C	-5.301592	3.475041	0.281271
H	3.385049	1.795725	0.025871
H	2.234868	1.193299	-1.174838
H	-0.461431	-1.317490	-0.405051
H	0.347631	-0.037348	-1.274037
H	0.140544	-0.025764	2.574847
H	1.582746	-1.024032	2.723798
H	0.087929	-1.710598	2.076329
H	5.023484	-1.348630	0.886412
H	4.114918	-0.168962	1.836323
H	5.253148	0.362941	0.599786
H	3.182363	-0.825378	-2.335408
H	4.540225	0.214656	-1.925524
H	4.656441	-1.503463	-1.620486
H	-1.600531	0.316471	1.057165
H	-0.705355	1.638816	0.333479
H	-2.621230	-0.205934	-1.167292
H	-1.740795	1.131965	-1.878619
H	4.381515	-3.403322	1.419083
H	2.648911	-3.783922	-2.396368
H	-4.521695	0.199940	0.355273
H	-2.344702	3.475708	-1.329990
H	5.885423	-5.099914	-0.119220
H	-6.288187	1.741563	1.081780
H	-4.105957	5.024585	-0.606855

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	1.734390
O2	C7	1.406476
O2	C9	1.404844
O3	C15	1.213057
N4	C7	1.492567
N4	C8	1.484328
N4	C15	1.335023
N5	C15	1.431591
N5	C18	1.373924
N5	C19	1.358666
N6	C22	1.368325
N6	C19	1.301254
C7	C10	1.535554
C7	C11	1.519513
C8	C9	1.530136
C8	C12	1.526329
C8	C13	1.521840
C9	H27	1.097639
C9	H26	1.089953
C10	C14	1.524644
C10	H29	1.094787
C10	H28	1.089948
C11	H31	1.090452
C11	H30	1.089953
C11	H32	1.087150
C12	H35	1.091063
C12	H34	1.090540
C12	H33	1.087948
C13	H37	1.091765
C13	H36	1.090636
C13	H38	1.088504
C14	C16	1.529574
C14	H39	1.093311
C14	H40	1.092950
C16	C17	1.501906
C16	H42	1.093292
C16	H41	1.093251
C17	C21	1.392671
C17	C20	1.392520
C18	C22	1.360967
C18	H43	1.076687
C19	H44	1.079336
C20	C23	1.386999
C20	H45	1.083686
C21	C24	1.386953
C21	H46	1.083729
C22	H47	1.078824
C23	C25	1.385652
C23	H48	1.081861
C24	C25	1.385743
C24	H49	1.081878

Solvation input


CPCM Dielectric	-0.03275660Eh
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	-1513.52363550	Eh
Nuclear Repulsion	2303.87985021	Eh
Electronic Energy	-3817.40348571	Eh
One Electron Energy	-6644.43012618	Eh
Two Electron Energy	2827.02664047	Eh
Potential Energy	-3021.67676197	Eh
Kinetic Energy	1508.15312647	Eh
Virial Ratio	2.00356098
Dispersion correction	-0.027175503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.71122	-29.37265	1.33857
y	-9.19451	10.85121	1.65670
z	-1.94271	1.99500	0.05229
μ [Debye]			5.41538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.5236355	Eh
Final Single Point Energy	-1513.55081101
CPCM Dielectric	-0.0327566	Eh
Nuclear Repulsion	2303.87985021	Eh
Dispersion correction	-0.027175503	Eh

Report data

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