tebuconazole_CONF14_gas

Title:	tebuconazole_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206573
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF14_gas
Cl	4.585511	0.412035	-1.848734
O	-2.874410	-0.937729	1.627783
N	-0.304200	-1.672842	0.392990
N	-0.472491	-2.303243	1.561385
N	1.624969	-2.573415	0.838463
C	-2.250460	-0.117127	0.667625
C	-3.430869	0.516873	-0.156136
C	-1.394712	0.900844	1.461440
C	-1.389256	-0.983531	-0.274140
C	-4.507284	-0.543121	-0.442045
C	-4.100201	1.638893	0.644588
C	-2.995726	1.076312	-1.517331
C	-0.600465	2.017172	0.769360
C	0.679951	1.601681	0.094575
C	0.953480	-1.848995	-0.023722
C	1.751254	1.135390	0.854027
C	0.855630	1.696146	-1.281983
C	0.710741	-2.823120	1.791568
C	2.951667	0.770029	0.270367
C	2.049980	1.330983	-1.887975
C	3.095106	0.869729	-1.105184
H	-0.696444	0.328847	2.080925
H	-2.071714	1.370231	2.176023
H	-2.022033	-1.727758	-0.762294
H	-0.926077	-0.378156	-1.050377
H	-4.994552	-0.890765	0.465212
H	-4.112199	-1.417682	-0.961234
H	-5.273185	-0.110393	-1.089114
H	-3.464591	2.518692	0.754891
H	-4.391110	1.301702	1.639576
H	-5.007214	1.965013	0.132283
H	-2.688595	0.292755	-2.212106
H	-3.840747	1.586582	-1.982403
H	-2.187100	1.802266	-1.457683
H	-0.339249	2.736724	1.550714
H	-1.225889	2.575065	0.072934
H	-2.201585	-1.514396	2.020744
H	1.331595	-1.430993	-0.944426
H	1.649620	1.051301	1.929635
H	0.050494	2.069803	-1.903375
H	0.914786	-3.402600	2.678139
H	3.765287	0.399564	0.877748
H	2.168282	1.415561	-2.959598

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	C21	1.727327
O2	C6	1.408760
O2	H37	0.969359
N3	C9	1.448295
N3	N4	1.338235
N3	C15	1.336577
N4	C18	1.312743
N5	C18	1.344089
N5	C15	1.311123
C6	C7	1.572865
C6	C8	1.548778
C6	C9	1.542482
C7	C10	1.537531
C7	C12	1.534657
C7	C11	1.532349
C8	C13	1.534924
C8	H22	1.094770
C8	H23	1.090543
C9	H24	1.092051
C9	H25	1.087914
C10	H28	1.092042
C10	H27	1.091103
C10	H26	1.086923
C11	H31	1.091551
C11	H29	1.090969
C11	H30	1.090104
C12	H32	1.091331
C12	H33	1.091205
C12	H34	1.088321
C13	C14	1.505800
C13	H35	1.093848
C13	H36	1.089683
C14	C16	1.393515
C14	C17	1.390934
C15	H38	1.079533
C16	C19	1.383885
C16	H39	1.083666
C17	C20	1.388179
C17	H40	1.083509
C18	H41	1.078629
C19	C21	1.386598
C19	H42	1.080802
C20	C21	1.384848
C20	H43	1.081446

Total SCF energy

	Value	Units
Total Energy	-1322.70981264	Eh
Nuclear Repulsion	1932.54745823	Eh
Electronic Energy	-3255.25727087	Eh
One Electron Energy	-5646.40067332	Eh
Two Electron Energy	2391.14340245	Eh
Potential Energy	-2640.89919726	Eh
Kinetic Energy	1318.18938461	Eh
Virial Ratio	2.00342927
Dispersion correction	-0.027617980	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.62398	39.02348	-0.60050
y	8.94576	-8.08478	0.86098
z	3.57062	-3.96430	-0.39369
μ [Debye]			2.84962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.70981264	Eh
Final Single Point Energy	-1322.73743062
Nuclear Repulsion	1932.54745823	Eh
Dispersion correction	-0.027617980	Eh

Report data

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