tebuconazole_CONF8_gas

Title:	tebuconazole_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206529
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_CONF8_gas
Cl	4.257700	3.139150	1.628240
O	-0.730058	-0.591138	1.093670
N	-1.414370	-2.780156	-0.612614
N	-1.409000	-3.077441	-1.915389
N	0.213372	-4.201335	-0.852210
C	-1.704466	-0.408537	0.090065
C	-2.797430	0.604516	0.582164
C	-1.088945	0.052985	-1.257012
C	-2.325405	-1.805975	-0.066423
C	-2.126301	1.905606	1.041587
C	-3.803739	0.937161	-0.525089
C	-3.571099	0.043454	1.782012
C	0.391200	-0.271757	-1.497599
C	1.355130	0.578534	-0.709808
C	-0.438198	-3.456732	0.007111
C	2.265234	0.007733	0.176278
C	1.376635	1.964281	-0.858453
C	-0.417918	-3.931728	-2.013016
C	3.161028	0.784409	0.895807
C	2.262386	2.756846	-0.146913
C	3.151982	2.159531	0.732357
H	-1.207665	1.132817	-1.368456
H	-1.669967	-0.380459	-2.073495
H	-2.656223	-2.172151	0.905152
H	-3.189293	-1.781180	-0.727187
H	-1.478963	2.349965	0.283507
H	-1.534331	1.764183	1.946765
H	-2.888417	2.649022	1.280706
H	-4.576928	1.599909	-0.132465
H	-4.314362	0.052625	-0.909340
H	-3.347932	1.447695	-1.373411
H	-4.191158	0.826371	2.222648
H	-4.247240	-0.767047	1.504130
H	-2.901457	-0.320887	2.561640
H	0.583726	-0.109616	-2.561874
H	0.609696	-1.323360	-1.319728
H	-0.148868	0.174051	1.132853
H	-0.245151	-3.373989	1.064637
H	2.274698	-1.067338	0.308151
H	0.694600	2.442154	-1.552403
H	-0.147886	-4.383455	-2.954636
H	3.859345	0.321726	1.579541
H	2.265287	3.830117	-0.278616

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	1.727678
O2	C6	1.410687
O2	H37	0.961682
N3	C9	1.441297
N3	C15	1.339674
N3	N4	1.336275
N4	C18	1.312090
N5	C18	1.348587
N5	C15	1.310500
C6	C7	1.569397
C6	C8	1.551285
C6	C9	1.537168
C7	C10	1.534379
C7	C12	1.533946
C7	C11	1.532749
C8	C13	1.534330
C8	H22	1.092040
C8	H23	1.091835
C9	H24	1.089717
C9	H25	1.087900
C10	H26	1.091415
C10	H28	1.091176
C10	H27	1.090769
C11	H29	1.091426
C11	H30	1.091233
C11	H31	1.089979
C12	H32	1.091601
C12	H33	1.091465
C12	H34	1.090406
C13	C14	1.507571
C13	H35	1.093635
C13	H36	1.088691
C14	C17	1.393862
C14	C16	1.392570
C15	H38	1.078181
C16	C19	1.386865
C16	H39	1.083170
C17	C20	1.385281
C17	H40	1.084021
C18	H41	1.078713
C19	C21	1.384831
C19	H42	1.081302
C20	C21	1.386103
C20	H43	1.081325

Total SCF energy

	Value	Units
Total Energy	-1322.71203497	Eh
Nuclear Repulsion	1886.38419528	Eh
Electronic Energy	-3209.09623026	Eh
One Electron Energy	-5554.08589033	Eh
Two Electron Energy	2344.98966007	Eh
Potential Energy	-2640.89639916	Eh
Kinetic Energy	1318.18436419	Eh
Virial Ratio	2.00343478
Dispersion correction	-0.025701259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.83656	32.74065	-1.09591
y	-0.72620	1.65104	0.92484
z	-3.00981	3.10931	0.09950
μ [Debye]			3.65368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71203497	Eh
Final Single Point Energy	-1322.73773623
Nuclear Repulsion	1886.38419528	Eh
Dispersion correction	-0.025701259	Eh

Report data

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