tebuconazole_CONF36_gas

Title:	tebuconazole_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206551
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_CONF36_gas
Cl	4.964835	3.047893	-0.841586
O	-2.535593	-0.782670	1.698778
N	-1.297560	-2.558196	-0.199399
N	-0.263943	-2.589458	-1.046525
N	0.104143	-3.965566	0.684499
C	-2.402238	-0.383964	0.348737
C	-3.627627	0.503820	-0.071905
C	-1.069943	0.361665	0.093320
C	-2.438367	-1.707623	-0.429563
C	-3.784190	1.675490	0.906916
C	-3.451403	1.073107	-1.483947
C	-4.934053	-0.299407	-0.030908
C	0.097840	0.043863	1.035830
C	1.329214	0.785213	0.593754
C	-1.060596	-3.383712	0.828617
C	2.092738	0.311145	-0.469863
C	1.714399	1.975793	1.197897
C	0.551144	-3.445843	-0.475848
C	3.209054	0.998306	-0.915652
C	2.828500	2.679115	0.764410
C	3.571090	2.182955	-0.293021
H	-1.228642	1.441749	0.143981
H	-0.750172	0.171487	-0.933819
H	-3.328042	-2.271955	-0.150763
H	-2.481201	-1.527701	-1.501559
H	-2.884612	2.287503	0.992797
H	-4.071448	1.343832	1.906169
H	-4.579074	2.339031	0.563572
H	-2.605851	1.756414	-1.560119
H	-4.343134	1.633041	-1.770463
H	-3.314845	0.294557	-2.236038
H	-5.053781	-0.831858	0.913044
H	-5.786272	0.373806	-0.137669
H	-5.008268	-1.023300	-0.843882
H	0.310302	-1.023482	1.075912
H	-0.144003	0.341040	2.059256
H	-2.360171	-0.033332	2.272803
H	-1.752486	-3.522225	1.643823
H	1.803170	-0.611432	-0.959095
H	1.139922	2.366108	2.029770
H	1.498764	-3.710874	-0.918297
H	3.795480	0.615801	-1.739621
H	3.117656	3.602257	1.247322

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	1.729615
O2	C6	1.413988
O2	H37	0.960096
N3	C9	1.441489
N3	C15	1.339569
N3	N4	1.336774
N4	C18	1.312796
N5	C18	1.347712
N5	C15	1.309939
C6	C7	1.570566
C6	C8	1.547970
C6	C9	1.535946
C7	C10	1.534736
C7	C12	1.534146
C7	C11	1.532646
C8	C13	1.533962
C8	H22	1.092856
C8	H23	1.092445
C9	H24	1.089826
C9	H25	1.087834
C10	H26	1.091410
C10	H27	1.091339
C10	H28	1.090877
C11	H30	1.091239
C11	H31	1.091068
C11	H29	1.089802
C12	H33	1.091279
C12	H34	1.091080
C12	H32	1.090360
C13	C14	1.503766
C13	H36	1.092796
C13	H35	1.089023
C14	C16	1.392476
C14	C17	1.389546
C15	H38	1.078174
C16	C19	1.384586
C16	H39	1.083672
C17	C20	1.387009
C17	H40	1.083689
C18	H41	1.078882
C19	C21	1.386410
C19	H42	1.081263
C20	C21	1.384115
C20	H43	1.081206

Total SCF energy

	Value	Units
Total Energy	-1322.71197301	Eh
Nuclear Repulsion	1845.02561576	Eh
Electronic Energy	-3167.73758878	Eh
One Electron Energy	-5471.48642309	Eh
Two Electron Energy	2303.74883431	Eh
Potential Energy	-2640.89838638	Eh
Kinetic Energy	1318.18641337	Eh
Virial Ratio	2.00343317
Dispersion correction	-0.024201410	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.63996	39.82371	-1.81625
y	-1.16906	1.94084	0.77178
z	2.44125	-2.24189	0.19936
μ [Debye]			5.04157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71197301	Eh
Final Single Point Energy	-1322.73617442
Nuclear Repulsion	1845.02561576	Eh
Dispersion correction	-0.024201410	Eh

Report data

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