tebuconazole_CONF27_gas

Title:	tebuconazole_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206561
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF27_gas
Cl	3.712591	4.172467	0.601187
O	-0.740348	-0.463050	1.185325
N	-1.445430	-3.059783	-0.011610
N	-0.437958	-3.276981	0.839923
N	-0.424397	-4.821834	-0.776380
C	-1.612585	-0.578721	0.091042
C	-2.648107	0.584313	0.242184
C	-0.861933	-0.493988	-1.270932
C	-2.341310	-1.938883	0.174876
C	-3.472794	0.424216	1.526388
C	-1.903512	1.922240	0.334511
C	-3.618736	0.640782	-0.942373
C	0.658780	-0.690066	-1.231085
C	1.422885	0.516433	-0.752960
C	-1.419699	-3.991199	-0.970454
C	1.434253	1.681945	-1.513764
C	2.147540	0.510472	0.432280
C	0.148291	-4.342007	0.340869
C	2.129153	2.809454	-1.108013
C	2.855580	1.624598	0.853905
C	2.837645	2.773493	0.081541
H	-1.050837	0.470256	-1.744206
H	-1.282516	-1.225232	-1.967756
H	-2.820566	-2.056966	1.146527
H	-3.111260	-2.019639	-0.591493
H	-4.074962	1.319810	1.688908
H	-2.836804	0.292337	2.400712
H	-4.172953	-0.412604	1.480377
H	-2.625775	2.734653	0.432785
H	-1.300939	2.135771	-0.548252
H	-1.240369	1.958756	1.196032
H	-3.118319	0.804281	-1.896776
H	-4.227738	-0.260625	-1.036016
H	-4.313956	1.470250	-0.805173
H	0.979818	-0.912851	-2.252623
H	0.937638	-1.567298	-0.645818
H	-0.331369	-1.320607	1.366412
H	-2.139686	-4.030208	-1.773503
H	0.892262	1.715876	-2.452433
H	2.165354	-0.380866	1.045946
H	1.015757	-4.784785	0.804262
H	2.124672	3.705322	-1.713404
H	3.413141	1.600233	1.779984

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	1.729940
O2	C6	1.404148
O2	H37	0.967192
N3	C9	1.446995
N3	C15	1.337004
N3	N4	1.336893
N4	C18	1.314163
N5	C18	1.344043
N5	C15	1.310819
C6	C7	1.564544
C6	C8	1.557444
C6	C9	1.545351
C7	C10	1.534575
C7	C11	1.533947
C7	C12	1.532477
C8	C13	1.533820
C8	H23	1.094153
C8	H22	1.090614
C9	H24	1.089833
C9	H25	1.089342
C10	H28	1.092066
C10	H26	1.091379
C10	H27	1.089182
C11	H29	1.091484
C11	H30	1.089936
C11	H31	1.087801
C12	H33	1.091873
C12	H34	1.090950
C12	H32	1.089970
C13	C14	1.506021
C13	H35	1.093727
C13	H36	1.090796
C14	C16	1.391894
C14	C17	1.389228
C15	H38	1.079255
C16	C19	1.385206
C16	H39	1.084438
C17	C20	1.385772
C17	H40	1.082306
C18	H41	1.078556
C19	C21	1.385024
C19	H42	1.081248
C20	C21	1.384495
C20	H43	1.081245

Total SCF energy

	Value	Units
Total Energy	-1322.71032099	Eh
Nuclear Repulsion	1879.45781212	Eh
Electronic Energy	-3202.16813311	Eh
One Electron Energy	-5540.55020943	Eh
Two Electron Energy	2338.38207632	Eh
Potential Energy	-2640.89917034	Eh
Kinetic Energy	1318.18884935	Eh
Virial Ratio	2.00343006
Dispersion correction	-0.025401602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.02311	29.61061	-1.41250
y	-6.44216	6.01869	-0.42347
z	-4.13868	3.56770	-0.57099
μ [Debye]			4.01936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71032099	Eh
Nuclear Repulsion	1879.45781212	Eh
Dispersion correction	-0.025401602	Eh

Report data

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