oxpoconazole_CONF340_octanol

Title:	oxpoconazole_CONF340_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212052
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_CONF340_octanol
Cl	-5.570277	3.106092	1.814800
O	2.117948	1.306508	0.879745
O	3.723715	-2.414775	-0.984574
N	2.572022	-0.605594	-0.243604
N	1.586575	-2.744525	-0.296788
N	0.479606	-4.514730	0.398791
C	1.596401	0.007165	0.708626
C	3.652400	0.350745	-0.577994
C	2.946583	1.648009	-0.203801
C	0.158754	0.084198	0.186965
C	1.624973	-0.661270	2.076637
C	4.889157	0.144377	0.295206
C	4.009371	0.357404	-2.057091
C	-0.033729	0.683492	-1.199583
C	2.723988	-1.905406	-0.528184
C	-1.459132	0.492815	-1.728364
C	-2.504202	1.135331	-0.860433
C	0.462693	-2.834095	-1.083603
C	1.555575	-3.801797	0.558456
C	-2.679994	2.517710	-0.868647
C	-3.300266	0.379007	-0.005533
C	-0.207556	-3.926919	-0.628505
C	-3.616884	3.131432	-0.052226
C	-4.243785	0.973622	0.820455
C	-4.393025	2.349800	0.789987
H	3.646718	2.419334	0.119240
H	2.373040	2.045219	-1.048775
H	-0.393761	0.676012	0.921866
H	-0.289715	-0.909652	0.226669
H	2.646901	-0.807370	2.427754
H	1.116512	-1.622873	2.077039
H	1.106906	-0.027953	2.797751
H	5.640264	0.895766	0.047091
H	5.340090	-0.833386	0.138610
H	4.657209	0.249080	1.356017
H	4.576906	1.263172	-2.278796
H	4.624216	-0.491377	-2.346715
H	3.115525	0.369332	-2.682798
H	0.199452	1.750912	-1.187905
H	0.654640	0.226692	-1.916615
H	-1.671430	-0.575364	-1.824986
H	-1.513206	0.909445	-2.736973
H	0.262126	-2.147888	-1.889133
H	2.338369	-3.978748	1.280176
H	-2.079689	3.134080	-1.527781
H	-3.190942	-0.698701	0.020416
H	-1.144608	-4.321355	-0.989055
H	-3.740942	4.205780	-0.077052
H	-4.853140	0.365856	1.475833

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	1.734399
O2	C7	1.410527
O2	C9	1.406176
O3	C15	1.211281
N4	C7	1.494675
N4	C8	1.481087
N4	C15	1.339250
N5	C15	1.432262
N5	C18	1.374850
N5	C19	1.360231
N6	C22	1.368594
N6	C19	1.300567
C7	C10	1.531304
C7	C11	1.522851
C8	C12	1.527951
C8	C9	1.523513
C8	C13	1.521578
C9	H27	1.095768
C9	H26	1.090636
C10	C14	1.522734
C10	H28	1.093433
C10	H29	1.091072
C11	H32	1.090637
C11	H30	1.090397
C11	H31	1.087756
C12	H33	1.091012
C12	H35	1.090909
C12	H34	1.088064
C13	H36	1.091634
C13	H38	1.091152
C13	H37	1.087357
C14	C16	1.532234
C14	H40	1.093916
C14	H39	1.092655
C16	C17	1.502765
C16	H41	1.093349
C16	H42	1.092610
C17	C20	1.393536
C17	C21	1.391617
C18	C22	1.360372
C18	H43	1.077026
C19	H44	1.079332
C20	C23	1.385987
C20	H45	1.083852
C21	C24	1.387822
C21	H46	1.083550
C22	H47	1.078723
C23	C25	1.386602
C23	H48	1.081772
C24	C25	1.384582
C24	H49	1.081764

Solvation input


CPCM Dielectric	-0.03131679Eh
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	-1513.51902686	Eh
Nuclear Repulsion	2419.79900574	Eh
Electronic Energy	-3933.31803261	Eh
One Electron Energy	-6875.95560957	Eh
Two Electron Energy	2942.63757696	Eh
Potential Energy	-3021.67561292	Eh
Kinetic Energy	1508.15658605	Eh
Virial Ratio	2.00355563
Dispersion correction	-0.030109090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.63557	-28.87059	0.76498
y	-2.13673	4.20697	2.07024
z	-9.62407	8.66852	-0.95555
μ [Debye]			6.11310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51902686	Eh
Final Single Point Energy	-1513.54913595
CPCM Dielectric	-0.03131679	Eh
Nuclear Repulsion	2419.79900574	Eh
Dispersion correction	-0.030109090	Eh

Report data

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