tebuconazole_CONF6_gas

Title:	tebuconazole_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433668
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF6_gas
Cl	5.015351	2.640617	-1.601115
O	-2.442650	-0.447641	1.870782
N	-1.268149	-2.557613	0.138855
N	-1.012798	-2.962532	1.386931
N	0.650022	-3.575357	0.020669
C	-2.363563	-0.346628	0.470167
C	-3.615319	0.480304	0.024093
C	-1.049582	0.345922	0.017441
C	-2.437401	-1.760024	-0.149622
C	-4.912549	-0.292273	0.298655
C	-3.681565	1.789797	0.820890
C	-3.562717	0.821218	-1.468933
C	0.140778	0.225411	0.975705
C	1.375171	0.823895	0.362546
C	-0.263756	-2.927695	-0.661895
C	2.323798	0.022127	-0.264428
C	1.581626	2.200167	0.369692
C	0.146706	-3.569707	1.268688
C	3.443812	0.571237	-0.869872
C	2.694189	2.766967	-0.230127
C	3.620919	1.944535	-0.850659
H	-1.224495	1.412974	-0.130708
H	-0.754173	-0.023662	-0.969868
H	-3.303091	-2.300346	0.231396
H	-2.525226	-1.704052	-1.233744
H	-5.048441	-1.142101	-0.372906
H	-5.771540	0.362614	0.143535
H	-4.956418	-0.654538	1.325289
H	-4.531536	2.382375	0.477689
H	-2.792641	2.408315	0.692003
H	-3.811041	1.609558	1.886039
H	-3.528284	-0.064134	-2.107022
H	-4.461733	1.371397	-1.750640
H	-2.710991	1.449767	-1.728737
H	0.349886	-0.810593	1.242215
H	-0.099981	0.737823	1.908829
H	-1.929104	-1.208703	2.172809
H	-0.241717	-2.713538	-1.719472
H	2.195403	-1.054594	-0.273321
H	0.862795	2.846579	0.859945
H	0.641104	-4.023764	2.112826
H	4.175354	-0.065574	-1.347929
H	2.843080	3.837797	-0.211391

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	1.729785
O2	C6	1.406478
O2	H37	0.966522
N3	C9	1.444478
N3	N4	1.336734
N3	C15	1.336775
N4	C18	1.314189
N5	C18	1.345701
N5	C15	1.311621
C6	C8	1.552782
C6	C9	1.545082
C6	C7	1.565149
C7	C12	1.532356
C7	C11	1.534290
C7	C10	1.534622
C8	C13	1.532889
C8	H23	1.094823
C8	H22	1.091395
C9	H25	1.089113
C9	H24	1.089285
C10	H28	1.089559
C10	H26	1.091636
C10	H27	1.091240
C11	H30	1.090579
C11	H29	1.091506
C11	H31	1.088022
C12	H32	1.091875
C12	H34	1.089958
C12	H33	1.091002
C13	C14	1.502622
C13	H36	1.091445
C13	H35	1.089981
C14	C16	1.391338
C14	C17	1.391689
C15	H38	1.079267
C16	C19	1.386548
C16	H39	1.084386
C17	H40	1.083935
C17	C20	1.385223
C18	H41	1.078502
C19	C21	1.384804
C19	H42	1.081305
C20	H43	1.081294
C20	C21	1.385743

Total SCF energy

	Value	Units
Total Energy	-1322.71502737	Eh
Nuclear Repulsion	1850.41056048	Eh
Electronic Energy	-3173.12558784	Eh
One Electron Energy	-5482.11169867	Eh
Two Electron Energy	2308.98611083	Eh
Potential Energy	-2640.89624642	Eh
Kinetic Energy	1318.18121905	Eh
Virial Ratio	2.00343944
Dispersion correction	-0.024399253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.14691	39.85148	-1.29543
y	-1.04280	0.94446	-0.09834
z	3.48112	-3.95736	-0.47625
μ [Debye]			3.51709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71502737	Eh
Final Single Point Energy	-1322.73942662
Nuclear Repulsion	1850.41056048	Eh
Dispersion correction	-0.024399253	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License