tebuconazole_CONF35_gas

Title:	tebuconazole_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206552
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_CONF35_gas
Cl	3.595454	4.318674	0.542164
O	-0.729190	-0.558269	1.222302
N	-1.502849	-3.110152	-0.021914
N	-0.497571	-3.348262	0.826372
N	-0.561907	-4.931301	-0.750490
C	-1.571484	-0.624863	0.100310
C	-2.561187	0.579239	0.235937
C	-0.776113	-0.562545	-1.239479
C	-2.358101	-1.954832	0.147318
C	-3.398303	0.463505	1.517037
C	-1.764334	1.887167	0.318845
C	-3.524611	0.662918	-0.953200
C	0.747014	-0.718924	-1.140847
C	1.464283	0.528738	-0.697926
C	-1.524313	-4.065653	-0.956913
C	1.522425	1.632668	-1.544160
C	2.090777	0.626916	0.538229
C	0.040133	-4.448346	0.349711
C	2.168970	2.800516	-1.174703
C	2.749353	1.783498	0.925357
C	2.780281	2.868811	0.066388
H	-0.972482	0.380329	-1.751229
H	-1.150170	-1.327443	-1.926374
H	-2.876152	-2.059718	1.100558
H	-3.102146	-1.997459	-0.646954
H	-3.984709	1.373588	1.654412
H	-2.772727	0.338246	2.399245
H	-4.113755	-0.360614	1.483513
H	-2.452690	2.726234	0.436109
H	-1.173415	2.082100	-0.576125
H	-1.081455	1.893892	1.166142
H	-3.014046	0.765579	-1.911083
H	-4.190113	-0.200112	-1.021352
H	-4.164936	1.539179	-0.842046
H	1.107621	-0.982051	-2.139183
H	1.022303	-1.560828	-0.504552
H	-0.350085	-1.432411	1.391776
H	-2.251995	-4.094063	-1.753450
H	1.056662	1.583546	-2.522275
H	2.068912	-0.212572	1.220115
H	0.893745	-4.914063	0.816309
H	2.202991	3.646708	-1.846988
H	3.231637	1.840502	1.891445

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	1.730021
O2	C6	1.404550
O2	H37	0.967764
N3	C9	1.447363
N3	C15	1.337036
N3	N4	1.336738
N4	C18	1.313970
N5	C18	1.343927
N5	C15	1.310795
C6	C7	1.564535
C6	C8	1.559337
C6	C9	1.545896
C7	C10	1.534723
C7	C11	1.533794
C7	C12	1.532721
C8	C13	1.534307
C8	H23	1.093989
C8	H22	1.090624
C9	H24	1.089974
C9	H25	1.089169
C10	H28	1.091864
C10	H26	1.091327
C10	H27	1.088727
C11	H29	1.091613
C11	H30	1.090025
C11	H31	1.088247
C12	H33	1.091952
C12	H34	1.090965
C12	H32	1.090301
C13	C14	1.505760
C13	H35	1.093594
C13	H36	1.090623
C14	C16	1.392176
C14	C17	1.389321
C15	H38	1.079259
C16	C19	1.385059
C16	H39	1.084462
C17	C20	1.386100
C17	H40	1.081752
C18	H41	1.078545
C19	C21	1.385161
C19	H42	1.081280
C20	C21	1.384445
C20	H43	1.081283

Total SCF energy

	Value	Units
Total Energy	-1322.71028466	Eh
Nuclear Repulsion	1877.60014043	Eh
Electronic Energy	-3200.31042508	Eh
One Electron Energy	-5536.86031147	Eh
Two Electron Energy	2336.54988639	Eh
Potential Energy	-2640.89787678	Eh
Kinetic Energy	1318.18759212	Eh
Virial Ratio	2.00343099
Dispersion correction	-0.025425244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.72135	28.36754	-1.35381
y	-6.85332	6.42736	-0.42596
z	-3.94216	3.36983	-0.57233
μ [Debye]			3.88970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71028466	Eh
Final Single Point Energy	-1322.7357099
Nuclear Repulsion	1877.60014043	Eh
Dispersion correction	-0.025425244	Eh

Report data

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