oxpoconazole_CONF10_octanol

Title:	oxpoconazole_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212215
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_CONF10_octanol
Cl	-5.435187	-0.767986	-0.173341
O	3.256956	1.446794	1.023847
O	1.824411	-1.482974	-1.953046
N	2.504905	-0.340890	-0.116150
N	0.501568	-1.582684	-0.119152
N	-1.613080	-2.158368	0.106206
C	2.232349	0.485658	1.101409
C	3.830536	0.002301	-0.688423
C	4.388968	0.820127	0.473815
C	0.900049	1.229894	1.075375
C	2.379929	-0.300021	2.403977
C	4.692283	-1.224454	-0.944619
C	3.725090	0.880105	-1.934117
C	0.647038	2.101923	-0.145702
C	1.665078	-1.123991	-0.804815
C	-0.660002	2.896961	-0.042282
C	-1.882554	2.023935	-0.065106
C	0.440531	-2.419948	0.971066
C	-0.765849	-1.486071	-0.612663
C	-2.439625	1.619027	-1.275785
C	-2.463876	1.556562	1.110560
C	-0.872209	-2.754316	1.091165
C	-3.533105	0.767517	-1.320000
C	-3.552758	0.698790	1.087587
C	-4.076482	0.307225	-0.132157
H	4.895884	0.181106	1.208648
H	5.094938	1.583916	0.147824
H	0.890088	1.859625	1.971185
H	0.087346	0.517101	1.218687
H	1.479866	-0.857663	2.649164
H	2.551515	0.402800	3.220256
H	3.215595	-0.999561	2.378733
H	4.697307	-1.894043	-0.083257
H	5.721812	-0.908730	-1.123673
H	4.367761	-1.787494	-1.817308
H	3.173085	1.798945	-1.734083
H	4.727543	1.162979	-2.259869
H	3.243660	0.364701	-2.761421
H	1.467365	2.811556	-0.267838
H	0.620064	1.502582	-1.060471
H	-0.701713	3.602478	-0.875070
H	-0.645305	3.496585	0.871998
H	1.314525	-2.735851	1.512996
H	-0.998357	-0.889182	-1.480358
H	-2.015316	1.973524	-2.208173
H	-2.062122	1.863263	2.069147
H	-1.319786	-3.402451	1.828634
H	-3.951224	0.466584	-2.271356
H	-3.982980	0.341309	2.013431

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	1.733163
O2	C7	1.406989
O2	C9	1.405951
O3	C15	1.213544
N4	C7	1.496636
N4	C8	1.484107
N4	C15	1.338961
N5	C15	1.426285
N5	C18	1.375977
N5	C19	1.363537
N6	C22	1.369010
N6	C19	1.298675
C7	C11	1.528318
C7	C10	1.526299
C8	C13	1.527551
C8	C9	1.526919
C8	C12	1.520912
C9	H26	1.097858
C9	H27	1.089971
C10	C14	1.521670
C10	H28	1.095051
C10	H29	1.090458
C11	H31	1.090739
C11	H32	1.090106
C11	H30	1.086828
C12	H34	1.091637
C12	H33	1.091017
C12	H35	1.088078
C13	H37	1.091350
C13	H36	1.090408
C13	H38	1.087128
C14	C16	1.533341
C14	H40	1.093956
C14	H39	1.091528
C16	C17	1.502441
C16	H42	1.093468
C16	H41	1.092259
C17	C20	1.392847
C17	C21	1.392323
C18	C22	1.359968
C18	H43	1.075801
C19	H44	1.078532
C20	C23	1.386623
C20	H45	1.083999
C21	C24	1.386349
C21	H46	1.083679
C22	H47	1.079011
C23	C25	1.384954
C23	H48	1.081879
C24	C25	1.383974
C24	H49	1.081698

Solvation input


CPCM Dielectric	-0.02947641Eh
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	-1513.51892289	Eh
Nuclear Repulsion	2524.20256211	Eh
Electronic Energy	-4037.72148500	Eh
One Electron Energy	-7086.22853083	Eh
Two Electron Energy	3048.50704582	Eh
Potential Energy	-3021.68274366	Eh
Kinetic Energy	1508.16382077	Eh
Virial Ratio	2.00355074
Dispersion correction	-0.033092033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.50412	-34.49153	3.01258
y	10.89781	-9.46088	1.43693
z	3.37318	-2.01072	1.36247
μ [Debye]			9.16343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51892289	Eh
Final Single Point Energy	-1513.55201492
CPCM Dielectric	-0.02947641	Eh
Nuclear Repulsion	2524.20256211	Eh
Dispersion correction	-0.033092033	Eh

Report data

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