tebuconazole_CONF18_gas

Title:	tebuconazole_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466778
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C16H23ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tebuconazole_CONF18_gas
Cl	-4.888221	0.198060	0.954582
O	2.948322	-1.039473	-1.003705
N	0.440519	-1.552842	0.085077
N	0.796525	-2.498689	-0.793463
N	-1.316955	-2.778916	-0.352768
C	2.322688	0.056168	-0.319202
C	3.437097	0.857832	0.453111
C	1.532941	0.843562	-1.388153
C	1.400761	-0.635522	0.693648
C	2.885980	1.958391	1.369121
C	4.267831	-0.091805	1.333682
C	4.394321	1.523556	-0.545171
C	0.532860	1.942552	-1.000643
C	-0.803431	1.473520	-0.487459
C	-0.846127	-1.754140	0.338321
C	-1.217490	1.736079	0.814992
C	-1.693140	0.813333	-1.333861
C	-0.288229	-3.216576	-1.050536
C	-2.470406	1.344732	1.269997
C	-2.947067	0.417712	-0.899673
C	-3.333391	0.683624	0.408037
H	1.000897	0.114313	-2.007659
H	2.265779	1.290048	-2.064090
H	1.981325	-1.212221	1.413690
H	0.802386	0.088126	1.239339
H	3.698264	2.338611	1.989070
H	2.116450	1.609154	2.059848
H	2.492881	2.814300	0.825533
H	5.134477	0.445337	1.717966
H	4.641478	-0.959895	0.794285
H	3.723160	-0.444407	2.210819
H	5.175358	2.050005	0.003242
H	4.918593	0.813351	-1.189980
H	3.905578	2.264759	-1.177029
H	0.354386	2.524274	-1.908274
H	0.966934	2.647038	-0.296129
H	1.740558	-2.444491	-1.184983
H	-1.405291	-1.143132	1.032025
H	-0.566810	2.284030	1.487773
H	-1.417498	0.624516	-2.365399
H	-0.294330	-4.042907	-1.744381
H	-2.781574	1.573882	2.280269
H	-3.627992	-0.083154	-1.573866
H	3.569443	-0.701650	-1.657383

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.718133
O2	C6	1.435406
O2	H44	0.962918
N3	C15	1.326692
N3	N4	1.339104
N3	C9	1.460787
N4	C18	1.325949
N4	H37	1.023437
N5	C15	1.322667
N5	C18	1.317841
C6	C9	1.534356
C6	C7	1.575132
C6	C8	1.544780
C7	C10	1.534286
C7	C12	1.534938
C7	C11	1.538615
C8	H22	1.094835
C8	H23	1.092379
C8	C13	1.535612
C9	H24	1.089999
C9	H25	1.086047
C10	H26	1.090279
C10	H28	1.087472
C10	H27	1.091442
C11	H30	1.088183
C11	H29	1.089620
C11	H31	1.091038
C12	H33	1.093175
C12	H34	1.089723
C12	H32	1.089919
C13	H35	1.092725
C13	H36	1.086766
C13	C14	1.506327
C14	C17	1.394211
C14	C16	1.391675
C15	H38	1.080380
C16	H39	1.084559
C16	C19	1.389237
C17	H40	1.084297
C17	C20	1.384691
C18	H41	1.079019
C19	C21	1.387365
C19	H42	1.081658
C20	H43	1.081232
C20	C21	1.389266

Total SCF energy

	Value	Units
Total Energy	-1323.08151387	Eh
Nuclear Repulsion	1954.89291094	Eh
Electronic Energy	-3277.97442481	Eh
One Electron Energy	-5669.33088584	Eh
Two Electron Energy	2391.35646103	Eh
Potential Energy	-2641.60769976	Eh
Kinetic Energy	1318.52618588	Eh
Virial Ratio	2.00345486

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	42.78036	-40.02203	2.75833
y	11.17824	-12.35739	-1.17915
z	-1.32319	0.50049	-0.82270
μ [Debye]			7.90641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.08151387	Eh
Dispersion correction	-0.02821729	Eh
Final Single Point Energy	-1323.10973116	Eh
Nuclear Repulsion	1954.89291094	Eh

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