oxpoconazole_CONF114_gas

Title:	oxpoconazole_CONF114_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435897
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_CONF114_gas
Cl	-5.631425	3.956551	1.270892
O	1.112439	1.179681	0.479734
O	1.359276	-2.807353	1.501729
N	1.824081	-0.943923	0.281354
N	2.691715	-3.040029	-0.318743
N	3.256711	-4.153170	-2.137439
C	0.851544	-0.091601	1.021548
C	2.831166	-0.103448	-0.415097
C	2.486282	1.246819	0.228893
C	-0.598399	-0.476957	0.738326
C	1.107584	-0.063189	2.530836
C	4.274121	-0.480882	-0.102258
C	2.615844	-0.008847	-1.925063
C	-1.032737	-0.561519	-0.722174
C	1.907423	-2.259790	0.577827
C	-1.306485	0.765110	-1.443244
C	-2.379468	1.582662	-0.780997
C	3.649171	-3.949544	0.060694
C	2.482225	-3.232853	-1.653777
C	-3.724175	1.310121	-1.015625
C	-2.065923	2.607606	0.106737
C	4.001013	-4.599041	-1.081191
C	-4.728883	2.031290	-0.391486
C	-3.057584	3.340206	0.741151
C	-4.386762	3.046327	0.487474
H	3.064991	1.400645	1.149786
H	2.685136	2.087233	-0.436525
H	-1.236906	0.227650	1.278818
H	-0.773005	-1.444698	1.209893
H	0.521505	0.746829	2.965649
H	2.156892	0.117124	2.767220
H	0.817180	-0.992199	3.010445
H	4.424230	-0.643467	0.966004
H	4.930094	0.337019	-0.405991
H	4.605531	-1.369549	-0.635662
H	1.578113	0.215766	-2.170466
H	3.234063	0.793749	-2.330259
H	2.907082	-0.918302	-2.444320
H	-0.300568	-1.135083	-1.298138
H	-1.951066	-1.153968	-0.752131
H	-1.612711	0.533654	-2.466948
H	-0.393752	1.353849	-1.521872
H	3.986110	-4.034689	1.078978
H	1.715337	-2.702838	-2.195823
H	-3.997390	0.521193	-1.706955
H	-1.027456	2.834684	0.312398
H	4.746464	-5.368551	-1.200725
H	-5.768555	1.809988	-0.589648
H	-2.797544	4.135331	1.426349

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	1.729577
O2	C9	1.398168
O2	C7	1.406338
O3	C15	1.205772
N4	C15	1.351424
N4	C8	1.485147
N4	C7	1.490023
N5	C15	1.423982
N5	C18	1.374013
N5	C19	1.365058
N6	C22	1.366911
N6	C19	1.296434
C7	C11	1.531115
C7	C10	1.526777
C8	C13	1.528172
C8	C9	1.535216
C8	C12	1.523957
C9	H26	1.098458
C9	H27	1.090238
C10	C14	1.526060
C10	H28	1.093752
C10	H29	1.090589
C11	H30	1.090266
C11	H32	1.085089
C11	H31	1.090613
C12	H34	1.091566
C12	H33	1.090940
C12	H35	1.088155
C13	H38	1.086994
C13	H36	1.089752
C13	H37	1.091118
C14	C16	1.534544
C14	H39	1.093975
C14	H40	1.093262
C16	C17	1.502749
C16	H42	1.088980
C16	H41	1.093305
C17	C21	1.391723
C17	C20	1.391965
C18	H43	1.075955
C18	C22	1.359978
C19	H44	1.078354
C20	C23	1.385306
C20	H45	1.083970
C21	C24	1.386570
C21	H46	1.082716
C22	H47	1.078022
C23	H48	1.081277
C23	C25	1.385611
C24	H49	1.081361
C24	C25	1.384713

Total SCF energy

	Value	Units
Total Energy	-1513.49141096	Eh
Nuclear Repulsion	2414.37163428	Eh
Electronic Energy	-3927.86304524	Eh
One Electron Energy	-6865.37582211	Eh
Two Electron Energy	2937.51277688	Eh
Potential Energy	-3021.68617159	Eh
Kinetic Energy	1508.19476063	Eh
Virial Ratio	2.00351191
Dispersion correction	-0.030451603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.49363	-26.30279	1.19084
y	-7.79477	8.68735	0.89258
z	-5.77132	5.81445	0.04313
μ [Debye]			3.78434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49141096	Eh
Final Single Point Energy	-1513.52186256
Nuclear Repulsion	2414.37163428	Eh
Dispersion correction	-0.030451603	Eh

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