tebuconazole_CONF29_gas

Title:	tebuconazole_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206559
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_CONF29_gas
Cl	5.014189	2.838975	-1.224530
O	-2.522844	-0.596848	1.762293
N	-1.298876	-2.566170	0.054932
N	-0.265029	-2.694593	-0.782461
N	0.080642	-3.902130	1.074351
C	-2.387655	-0.337637	0.378988
C	-3.608501	0.509361	-0.130855
C	-1.052607	0.372278	0.050087
C	-2.430915	-1.732644	-0.262541
C	-3.425904	0.934402	-1.592176
C	-4.919083	-0.279261	-0.013885
C	-3.763120	1.772115	0.727290
C	0.120216	0.138114	1.010947
C	1.358935	0.806123	0.480276
C	-1.075691	-3.292402	1.158447
C	2.085206	0.221701	-0.554279
C	1.788664	2.033283	0.970916
C	0.536975	-3.503251	-0.129376
C	3.207126	0.837911	-1.081699
C	2.909307	2.666805	0.454358
C	3.613540	2.061804	-0.571978
H	-1.205401	1.453416	0.001730
H	-0.740428	0.087961	-0.957493
H	-3.325688	-2.259016	0.068685
H	-2.469836	-1.658481	-1.347006
H	-3.283534	0.084499	-2.261503
H	-2.581432	1.608907	-1.732628
H	-4.317236	1.460699	-1.937697
H	-5.766674	0.382037	-0.202755
H	-5.050025	-0.702441	0.982611
H	-4.991265	-1.089529	-0.741356
H	-2.860407	2.384976	0.759296
H	-4.552073	2.402718	0.314880
H	-4.057903	1.539888	1.752063
H	0.315978	-0.921949	1.165184
H	-0.105760	0.549675	1.997840
H	-2.331934	0.202753	2.258556
H	-1.771045	-3.341761	1.981069
H	1.762179	-0.731666	-0.955919
H	1.243749	2.508618	1.778183
H	1.481087	-3.823487	-0.541680
H	3.764245	0.370348	-1.881791
H	3.232569	3.619950	0.849838

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	1.729635
O2	C6	1.413860
O2	H37	0.960253
N3	C9	1.441203
N3	C15	1.339765
N3	N4	1.336622
N4	C18	1.312882
N5	C18	1.347703
N5	C15	1.309941
C6	C7	1.570927
C6	C8	1.547420
C6	C9	1.536058
C7	C12	1.534558
C7	C11	1.534025
C7	C10	1.532795
C8	C13	1.534144
C8	H22	1.092952
C8	H23	1.092479
C9	H24	1.089677
C9	H25	1.087695
C10	H28	1.091259
C10	H26	1.091148
C10	H27	1.089870
C11	H29	1.091512
C11	H31	1.091310
C11	H30	1.090519
C12	H32	1.091565
C12	H34	1.091323
C12	H33	1.090958
C13	C14	1.504085
C13	H36	1.092889
C13	H35	1.088965
C14	C16	1.392596
C14	C17	1.389718
C15	H38	1.078267
C16	C19	1.384410
C16	H39	1.083776
C17	C20	1.387092
C17	H40	1.083769
C18	H41	1.078839
C19	C21	1.386687
C19	H42	1.081270
C20	C21	1.383957
C20	H43	1.081383

Total SCF energy

	Value	Units
Total Energy	-1322.71201070	Eh
Nuclear Repulsion	1844.89181184	Eh
Electronic Energy	-3167.60382254	Eh
One Electron Energy	-5471.22220089	Eh
Two Electron Energy	2303.61837835	Eh
Potential Energy	-2640.89468918	Eh
Kinetic Energy	1318.18267847	Eh
Virial Ratio	2.00343604
Dispersion correction	-0.024188765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.69180	39.88752	-1.80428
y	-0.33956	1.15078	0.81122
z	2.82864	-2.69963	0.12901
μ [Debye]			5.03901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.7120107	Eh
Final Single Point Energy	-1322.73619947
Nuclear Repulsion	1844.89181184	Eh
Dispersion correction	-0.024188765	Eh

Report data

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