oxpoconazole_CONF29_octanol

Title:	oxpoconazole_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435771
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF29_octanol
Cl	-5.253569	-0.839911	-0.476228
O	3.127054	1.563135	0.648606
O	2.092214	-1.948069	-1.856546
N	2.533348	-0.428067	-0.230551
N	0.573794	-1.728779	-0.184581
N	-0.799162	-2.762427	1.190155
C	2.084754	0.621835	0.742363
C	3.902610	-0.132025	-0.714788
C	4.315732	0.871296	0.357156
C	0.803883	1.310935	0.283289
C	2.000240	0.100883	2.175162
C	4.818024	-1.346352	-0.690438
C	3.893209	0.535384	-2.088482
C	0.352620	2.464457	1.171311
C	1.796607	-1.369474	-0.832907
C	-0.885392	3.165751	0.599342
C	-2.017468	2.213501	0.327543
C	-0.670644	-1.679233	-0.767585
C	0.436505	-2.412331	0.983951
C	-2.697817	1.596501	1.375623
C	-2.375054	1.874277	-0.973598
C	-1.502630	-2.297940	0.111311
C	-3.693333	0.662247	1.138981
C	-3.373308	0.945715	-1.232754
C	-4.021870	0.344035	-0.169208
H	4.721047	0.365618	1.243677
H	5.062401	1.581915	0.002195
H	-0.004587	0.582836	0.247989
H	0.954165	1.665933	-0.741573
H	2.811576	-0.589048	2.407785
H	1.058927	-0.404273	2.379754
H	2.070720	0.938674	2.868977
H	4.610148	-2.043771	-1.498714
H	4.744922	-1.882079	0.257178
H	5.851803	-1.014163	-0.802624
H	3.292409	1.446147	-2.089430
H	4.911587	0.810620	-2.367591
H	3.509196	-0.127581	-2.860478
H	0.119267	2.095718	2.173550
H	1.147013	3.204591	1.288246
H	-0.614446	3.681811	-0.324887
H	-1.206274	3.937415	1.303611
H	-0.846141	-1.190753	-1.710927
H	1.278424	-2.643971	1.617038
H	-2.448133	1.841245	2.401525
H	-1.864021	2.337585	-1.809150
H	-2.569303	-2.432027	0.026593
H	-4.207246	0.191483	1.966488
H	-3.632893	0.695541	-2.252767

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	1.735820
O2	C9	1.405895
O2	C7	1.407560
O3	C15	1.212432
N4	C8	1.482230
N4	C15	1.338606
N4	C7	1.500031
N5	C18	1.375127
N5	C19	1.360720
N5	C15	1.429929
N6	C22	1.369131
N6	C19	1.300754
C7	C10	1.525201
C7	C11	1.526908
C8	C12	1.520910
C8	C9	1.525250
C8	C13	1.527272
C9	H26	1.098139
C9	H27	1.090179
C10	H29	1.094966
C10	C14	1.524085
C10	H28	1.088576
C11	H32	1.090064
C11	H31	1.087709
C11	H30	1.090130
C12	H34	1.091019
C12	H35	1.091620
C12	H33	1.087619
C13	H37	1.091215
C13	H36	1.091078
C13	H38	1.087643
C14	C16	1.533504
C14	H39	1.093117
C14	H40	1.092031
C16	H42	1.092898
C16	C17	1.504078
C16	H41	1.092671
C17	C21	1.391369
C17	C20	1.393569
C18	C22	1.359212
C18	H43	1.076711
C19	H44	1.078556
C20	H45	1.083843
C20	C23	1.385598
C21	C24	1.387768
C21	H46	1.083493
C22	H47	1.078401
C23	H48	1.081893
C23	C25	1.385841
C24	H49	1.081849
C24	C25	1.383395

Solvation input


CPCM Dielectric	-0.03047824Eh
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	-1513.52031518	Eh
Nuclear Repulsion	2503.44851989	Eh
Electronic Energy	-4016.96883507	Eh
One Electron Energy	-7044.06763206	Eh
Two Electron Energy	3027.09879698	Eh
Potential Energy	-3021.67969302	Eh
Kinetic Energy	1508.15937784	Eh
Virial Ratio	2.00355462
Dispersion correction	-0.032167518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.31425	-32.09262	2.22163
y	13.45281	-11.11793	2.33488
z	4.12300	-3.55023	0.57277
μ [Debye]			8.32040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52031518	Eh
Final Single Point Energy	-1513.5524827
CPCM Dielectric	-0.03047824	Eh
Nuclear Repulsion	2503.44851989	Eh
Dispersion correction	-0.032167518	Eh

Report data

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