oxpoconazole_CONF20_gas

Title:	oxpoconazole_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212355
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_CONF20_gas
Cl	-4.296430	1.501583	-2.847810
O	1.643103	1.352421	-0.556284
O	1.704459	-1.375310	2.540971
N	1.625375	-0.690712	0.372924
N	1.781526	-2.966193	0.923948
N	2.688456	-4.832391	0.174750
C	1.742445	0.756314	0.710206
C	1.079336	-0.855055	-0.999981
C	0.704965	0.608708	-1.281038
C	0.586879	1.222134	1.613228
C	3.104925	1.101639	1.279244
C	2.127332	-1.305976	-2.015192
C	-0.163532	-1.733146	-1.067968
C	0.446412	2.743234	1.694699
C	1.691033	-1.610510	1.357459
C	-1.008610	3.180109	1.910534
C	-1.882494	2.796804	0.748254
C	0.995992	-3.995255	1.383363
C	2.800981	-3.541397	0.222457
C	-1.754077	3.447444	-0.476707
C	-2.790045	1.746291	0.833632
C	1.558102	-5.128405	0.883255
C	-2.493210	3.061317	-1.582104
C	-3.536848	1.340874	-0.263364
C	-3.379591	2.000811	-1.469997
H	0.793458	0.862543	-2.337590
H	-0.325175	0.824064	-0.966929
H	0.714548	0.804211	2.609709
H	-0.339844	0.789439	1.227113
H	3.242123	0.668391	2.266894
H	3.204490	2.183557	1.369173
H	3.897405	0.744249	0.622168
H	1.723321	-1.204418	-3.023559
H	2.403420	-2.350156	-1.892428
H	3.027310	-0.693909	-1.952228
H	0.059398	-2.794240	-0.974856
H	-0.886559	-1.458388	-0.298393
H	-0.648683	-1.589673	-2.035106
H	1.057909	3.136727	2.510126
H	0.815155	3.213096	0.780833
H	-1.038563	4.263035	2.054949
H	-1.398622	2.736895	2.830413
H	0.128320	-3.824162	1.996365
H	3.612103	-2.960868	-0.187434
H	-1.058203	4.272221	-0.575557
H	-2.916982	1.225609	1.775369
H	1.213068	-6.143262	0.998338
H	-2.381813	3.579472	-2.524647
H	-4.235256	0.519772	-0.177706

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	1.728638
O2	C7	1.403285
O2	C9	1.399457
O3	C15	1.206731
N4	C7	1.490419
N4	C8	1.486619
N4	C15	1.348943
N5	C15	1.426183
N5	C18	1.373716
N5	C19	1.364638
N6	C22	1.366493
N6	C19	1.296766
C7	C10	1.538756
C7	C11	1.516379
C8	C9	1.536798
C8	C12	1.527180
C8	C13	1.523282
C9	H27	1.098286
C9	H26	1.090213
C10	C14	1.529743
C10	H29	1.093218
C10	H28	1.088087
C11	H31	1.090205
C11	H32	1.089725
C11	H30	1.087189
C12	H33	1.091028
C12	H35	1.090207
C12	H34	1.087018
C13	H38	1.091472
C13	H37	1.091103
C13	H36	1.088250
C14	C16	1.534449
C14	H39	1.092560
C14	H40	1.091738
C16	C17	1.503825
C16	H42	1.093035
C16	H41	1.092923
C17	C20	1.392965
C17	C21	1.390869
C18	C22	1.360185
C18	H43	1.076057
C19	H44	1.078399
C20	C23	1.384671
C20	H45	1.083637
C21	C24	1.387616
C21	H46	1.083555
C22	H47	1.078066
C23	C25	1.386691
C23	H48	1.081333
C24	C25	1.384272
C24	H49	1.081351

Total SCF energy

	Value	Units
Total Energy	-1513.49221171	Eh
Nuclear Repulsion	2470.51626603	Eh
Electronic Energy	-3984.00847774	Eh
One Electron Energy	-6977.68428421	Eh
Two Electron Energy	2993.67580647	Eh
Potential Energy	-3021.68976249	Eh
Kinetic Energy	1508.19755079	Eh
Virial Ratio	2.00351059
Dispersion correction	-0.031079815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.12737	-16.68586	-0.55849
y	3.68103	-2.35782	1.32322
z	7.85831	-8.08490	-0.22659
μ [Debye]			3.69581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49221171	Eh
Final Single Point Energy	-1513.52329152
Nuclear Repulsion	2470.51626603	Eh
Dispersion correction	-0.031079815	Eh

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