oxpoconazole_CONF222_octanol

Title:	oxpoconazole_CONF222_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212127
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_CONF222_octanol
Cl	-4.929956	1.420449	-2.485930
O	1.833837	1.437798	-0.583038
O	2.081188	-1.322474	2.484104
N	1.830570	-0.629395	0.335915
N	1.762022	-2.907525	0.895277
N	2.261224	-5.042141	0.715529
C	1.806253	0.824113	0.684070
C	1.945496	-0.804145	-1.136527
C	2.501481	0.578385	-1.469345
C	0.480552	1.183806	1.350509
C	3.029079	1.264394	1.484026
C	2.926980	-1.874755	-1.588536
C	0.585961	-0.985870	-1.806925
C	0.265541	2.678303	1.562270
C	1.906797	-1.547389	1.304389
C	-1.180909	2.997846	1.959373
C	-2.162757	2.631385	0.880800
C	0.639142	-3.525634	0.402656
C	2.700125	-3.873214	1.081602
C	-2.209574	3.358312	-0.307572
C	-3.005877	1.531755	1.006930
C	0.974399	-4.840820	0.297557
C	-3.056660	2.997759	-1.343298
C	-3.862240	1.153183	-0.018272
C	-3.875475	1.889215	-1.190472
H	3.591384	0.608586	-1.330920
H	2.281200	0.880964	-2.493703
H	0.409271	0.672063	2.312359
H	-0.318860	0.782695	0.721658
H	2.972793	0.968407	2.527307
H	3.101901	2.351591	1.448876
H	3.951651	0.859529	1.066492
H	3.851165	-1.857165	-1.009969
H	3.191760	-1.675425	-2.628730
H	2.510362	-2.880237	-1.562072
H	0.709347	-0.960111	-2.890320
H	0.130160	-1.942184	-1.561851
H	-0.113089	-0.195181	-1.533886
H	0.928780	3.049943	2.347195
H	0.513136	3.234747	0.655086
H	-1.254547	4.065906	2.179330
H	-1.433091	2.472646	2.884219
H	-0.285036	-3.002167	0.228491
H	3.682798	-3.649917	1.468184
H	-1.570356	4.224107	-0.435995
H	-2.996054	0.948259	1.919971
H	0.351827	-5.651712	-0.046320
H	-3.074092	3.574545	-2.258566
H	-4.505274	0.291379	0.101014

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	1.734901
O2	C7	1.408166
O2	C9	1.403524
O3	C15	1.213559
N4	C7	1.494821
N4	C8	1.487223
N4	C15	1.336587
N5	C15	1.427691
N5	C18	1.373169
N5	C19	1.359158
N6	C22	1.367900
N6	C19	1.301166
C7	C10	1.526762
C7	C11	1.526132
C8	C9	1.526852
C8	C13	1.526693
C8	C12	1.521127
C9	H26	1.099073
C9	H27	1.090590
C10	C14	1.524662
C10	H29	1.093345
C10	H28	1.091841
C11	H32	1.090591
C11	H31	1.090200
C11	H30	1.085915
C12	H34	1.091716
C12	H33	1.090489
C12	H35	1.088699
C13	H36	1.090703
C13	H38	1.090142
C13	H37	1.087360
C14	C16	1.533628
C14	H39	1.092753
C14	H40	1.092665
C16	C17	1.503875
C16	H42	1.093056
C16	H41	1.092957
C17	C20	1.393859
C17	C21	1.391383
C18	C22	1.361307
C18	H43	1.076316
C19	H44	1.079330
C20	C23	1.385742
C20	H45	1.083833
C21	C24	1.388421
C21	H46	1.083609
C22	H47	1.078607
C23	C25	1.386609
C23	H48	1.081990
C24	C25	1.384186
C24	H49	1.081863

Solvation input


CPCM Dielectric	-0.03094104Eh
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	-1513.52185231	Eh
Nuclear Repulsion	2425.63646987	Eh
Electronic Energy	-3939.15832218	Eh
One Electron Energy	-6888.12746826	Eh
Two Electron Energy	2948.96914608	Eh
Potential Energy	-3021.67156186	Eh
Kinetic Energy	1508.14970955	Eh
Virial Ratio	2.00356208
Dispersion correction	-0.028951344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.80399	-22.33567	0.46832
y	4.36727	-2.52822	1.83904
z	4.79315	-5.82811	-1.03497
μ [Debye]			5.49438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52185231	Eh
Final Single Point Energy	-1513.55080365
CPCM Dielectric	-0.03094104	Eh
Nuclear Repulsion	2425.63646987	Eh
Dispersion correction	-0.028951344	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License