oxpoconazole_CONF288_gas

Title:	oxpoconazole_CONF288_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212310
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_CONF288_gas
Cl	-5.778379	2.600059	-2.232442
O	2.911390	1.448820	0.628923
O	2.988326	-2.665059	-0.986217
N	2.419281	-0.629171	-0.134232
N	1.625680	-2.618578	0.827895
N	-0.197084	-3.386809	1.806959
C	2.424535	0.214069	1.100491
C	2.999102	0.122093	-1.267668
C	2.737956	1.535094	-0.760012
C	1.054024	0.424757	1.750896
C	3.416928	-0.305036	2.134574
C	4.503580	-0.101208	-1.438170
C	2.251538	-0.142267	-2.566379
C	-0.061617	0.922444	0.842555
C	2.421343	-1.984017	-0.170838
C	-1.420544	0.884017	1.545551
C	-2.534759	1.311104	0.634119
C	2.015071	-3.690078	1.596569
C	0.272942	-2.508549	0.978464
C	-2.824192	2.658016	0.438944
C	-3.273738	0.372973	-0.078687
C	0.882374	-4.124014	2.210626
C	-3.816595	3.063092	-0.438604
C	-4.270356	0.758102	-0.961670
C	-4.535060	2.106107	-1.137372
H	3.453886	2.256572	-1.156747
H	1.729273	1.871970	-1.031081
H	1.210014	1.153436	2.552060
H	0.742912	-0.491408	2.254925
H	3.075076	-1.232946	2.590198
H	3.531835	0.429202	2.931921
H	4.396253	-0.473337	1.687514
H	5.052711	0.155065	-0.531673
H	4.874865	0.541989	-2.237792
H	4.732785	-1.129084	-1.704199
H	2.457534	-1.134351	-2.961476
H	1.174437	-0.039813	-2.427083
H	2.559982	0.583930	-3.320358
H	0.140750	1.946446	0.519981
H	-0.115287	0.325219	-0.072872
H	-1.389097	1.528792	2.428347
H	-1.611277	-0.127534	1.916195
H	3.036725	-4.025570	1.636005
H	-0.305979	-1.784941	0.426574
H	-2.268507	3.410243	0.986597
H	-3.077292	-0.683648	0.062439
H	0.782302	-4.929153	2.920327
H	-4.033598	4.113485	-0.575407
H	-4.839444	0.015817	-1.504067

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	1.728875
O2	C7	1.408550
O2	C9	1.402378
O3	C15	1.204214
N4	C7	1.495200
N4	C8	1.478265
N4	C15	1.355342
N5	C15	1.425908
N5	C18	1.374990
N5	C19	1.365532
N6	C22	1.368082
N6	C19	1.295635
C7	C10	1.531573
C7	C11	1.524350
C8	C12	1.530486
C8	C9	1.523970
C8	C13	1.521640
C9	H27	1.097454
C9	H26	1.091093
C10	C14	1.522311
C10	H28	1.094153
C10	H29	1.090960
C11	H31	1.089987
C11	H32	1.089617
C11	H30	1.088794
C12	H34	1.091307
C12	H33	1.090393
C12	H35	1.086202
C13	H38	1.091322
C13	H37	1.090893
C13	H36	1.087551
C14	C16	1.530478
C14	H40	1.094333
C14	H39	1.092514
C16	C17	1.501528
C16	H42	1.094071
C16	H41	1.093642
C17	C20	1.391415
C17	C21	1.390781
C18	C22	1.359547
C18	H43	1.076052
C19	H44	1.078583
C20	C23	1.385294
C20	H45	1.083769
C21	C24	1.386085
C21	H46	1.083954
C22	H47	1.077933
C23	C25	1.385745
C23	H48	1.081264
C24	C25	1.384939
C24	H49	1.081223

Total SCF energy

	Value	Units
Total Energy	-1513.49237432	Eh
Nuclear Repulsion	2405.69938508	Eh
Electronic Energy	-3919.19175940	Eh
One Electron Energy	-6847.90996983	Eh
Two Electron Energy	2928.71821043	Eh
Potential Energy	-3021.68797801	Eh
Kinetic Energy	1508.19560369	Eh
Virial Ratio	2.00351199
Dispersion correction	-0.029358287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.85221	-30.63654	1.21566
y	-1.42292	2.42375	1.00083
z	7.55733	-7.25194	0.30539
μ [Debye]			4.07700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49237432	Eh
Final Single Point Energy	-1513.52173261
Nuclear Repulsion	2405.69938508	Eh
Dispersion correction	-0.029358287	Eh

Report data

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