tebuconazole_CONF28_gas

Title:	tebuconazole_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206560
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_CONF28_gas
Cl	3.904527	3.953897	0.788026
O	-0.654103	-0.560177	1.177365
N	-1.502930	-2.995558	-0.252050
N	-0.424531	-3.319881	0.468513
N	-0.593194	-4.664361	-1.310353
C	-1.622693	-0.542397	0.161257
C	-2.625775	0.596012	0.544329
C	-0.995418	-0.295567	-1.242478
C	-2.359113	-1.900866	0.149904
C	-3.693010	0.801033	-0.536341
C	-3.336862	0.279214	1.866756
C	-1.858488	1.910701	0.734495
C	0.513829	-0.535260	-1.373666
C	1.362638	0.576256	-0.815323
C	-1.585515	-3.808013	-1.310804
C	2.206996	0.384728	0.271046
C	1.333472	1.839228	-1.399493
C	0.092106	-4.322717	-0.205686
C	2.992979	1.412424	0.767506
C	2.105534	2.882570	-0.915793
C	2.933238	2.661165	0.172500
H	-1.189880	0.728759	-1.561938
H	-1.507357	-0.914838	-1.985315
H	-2.748414	-2.132548	1.141111
H	-3.196902	-1.885765	-0.545912
H	-4.358373	1.613839	-0.241070
H	-4.324703	-0.077670	-0.682058
H	-3.272673	1.073131	-1.504766
H	-2.628399	0.023164	2.653318
H	-4.060288	-0.533666	1.775817
H	-3.897583	1.153419	2.201009
H	-2.560139	2.706308	0.991816
H	-1.124782	1.840369	1.534782
H	-1.329602	2.229830	-0.164041
H	0.733448	-0.629412	-2.440954
H	0.809570	-1.488678	-0.934226
H	-0.233731	-1.430677	1.208077
H	-2.378809	-3.747463	-2.040151
H	2.258071	-0.586960	0.745510
H	0.696839	2.018703	-2.258763
H	0.990260	-4.824469	0.118102
H	3.643216	1.244079	1.614803
H	2.068317	3.856803	-1.383387

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	1.730153
O2	C6	1.403908
O2	H37	0.967174
N3	C9	1.446709
N3	C15	1.337110
N3	N4	1.336915
N4	C18	1.314206
N5	C18	1.344115
N5	C15	1.310738
C6	C7	1.564894
C6	C8	1.557200
C6	C9	1.545277
C7	C11	1.534542
C7	C12	1.534047
C7	C10	1.532603
C8	C13	1.533783
C8	H23	1.094251
C8	H22	1.090465
C9	H24	1.089827
C9	H25	1.089164
C10	H27	1.091965
C10	H26	1.091122
C10	H28	1.090214
C11	H30	1.091966
C11	H31	1.091040
C11	H29	1.089110
C12	H32	1.091567
C12	H34	1.090381
C12	H33	1.087994
C13	C14	1.505886
C13	H35	1.093710
C13	H36	1.090677
C14	C17	1.391835
C14	C16	1.389180
C15	H38	1.079319
C16	C19	1.385785
C16	H39	1.082544
C17	C20	1.385138
C17	H40	1.084370
C18	H41	1.078552
C19	C21	1.384542
C19	H42	1.081231
C20	C21	1.385098
C20	H43	1.081277

Total SCF energy

	Value	Units
Total Energy	-1322.71018598	Eh
Nuclear Repulsion	1879.66786826	Eh
Electronic Energy	-3202.37805424	Eh
One Electron Energy	-5540.96135811	Eh
Two Electron Energy	2338.58330387	Eh
Potential Energy	-2640.89769454	Eh
Kinetic Energy	1318.18750856	Eh
Virial Ratio	2.00343098
Dispersion correction	-0.025371354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.81834	30.34126	-1.47708
y	-5.21324	4.89133	-0.32191
z	-2.19754	1.70310	-0.49444
μ [Debye]			4.04286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71018598	Eh
Final Single Point Energy	-1322.73555734
Nuclear Repulsion	1879.66786826	Eh
Dispersion correction	-0.025371354	Eh

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