tebuconazole_CONF10_octanol

Title:	tebuconazole_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206520
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_CONF10_octanol
Cl	4.063295	3.588005	1.011764
O	-0.669242	-0.490595	1.158382
N	-1.416349	-2.880920	-0.227363
N	-1.460698	-3.334543	-1.482029
N	0.178597	-4.348240	-0.346226
C	-1.696754	-0.438218	0.189603
C	-2.774567	0.623383	0.606552
C	-1.144942	-0.141515	-1.229231
C	-2.311102	-1.846151	0.239132
C	-3.844178	0.794264	-0.476784
C	-3.469335	0.223744	1.913602
C	-2.100703	1.981408	0.842269
C	0.338167	-0.450804	-1.475416
C	1.284023	0.548227	-0.859180
C	-0.433812	-3.491551	0.437784
C	2.212606	0.172211	0.108457
C	1.249254	1.888387	-1.243422
C	-0.487948	-4.211013	-1.508500
C	3.072284	1.096026	0.686247
C	2.098296	2.826688	-0.678446
C	3.003540	2.420972	0.289880
H	-1.303419	0.908134	-1.481617
H	-1.738079	-0.693406	-1.961255
H	-2.589415	-2.097227	1.261797
H	-3.209122	-1.907309	-0.371279
H	-4.601759	1.504149	-0.138114
H	-4.366655	-0.136363	-0.705916
H	-3.441114	1.184767	-1.411879
H	-4.086871	1.049522	2.272211
H	-2.754539	-0.011349	2.703665
H	-4.135767	-0.632247	1.794388
H	-1.430028	1.972216	1.703962
H	-1.533597	2.338830	-0.019550
H	-2.859535	2.737240	1.052935
H	0.489826	-0.444661	-2.558055
H	0.605719	-1.453483	-1.143631
H	-0.152988	0.321127	1.132338
H	-0.209046	-3.291023	1.472914
H	2.268210	-0.861974	0.426085
H	0.549921	2.215494	-2.004139
H	-0.256878	-4.779019	-2.396501
H	3.781132	0.781637	1.440573
H	2.052667	3.860980	-0.992324

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	1.733829
O2	C6	1.413173
O2	H37	0.962335
N3	C9	1.445319
N3	N4	1.334889
N3	C15	1.334417
N4	C18	1.309635
N5	C18	1.346846
N5	C15	1.312872
C6	C7	1.569243
C6	C8	1.551006
C6	C9	1.536929
C7	C12	1.534238
C7	C11	1.533230
C7	C10	1.531955
C8	C13	1.534887
C8	H23	1.091904
C8	H22	1.091135
C9	H24	1.089193
C9	H25	1.087558
C10	H26	1.092045
C10	H27	1.091582
C10	H28	1.090576
C11	H29	1.091724
C11	H31	1.091359
C11	H30	1.091055
C12	H32	1.091973
C12	H33	1.091830
C12	H34	1.091553
C13	C14	1.507466
C13	H35	1.093227
C13	H36	1.089509
C14	C17	1.394589
C14	C16	1.392830
C15	H38	1.078066
C16	C19	1.387920
C16	H39	1.083290
C17	C20	1.385813
C17	H40	1.083862
C18	H41	1.079152
C19	C21	1.384671
C19	H42	1.081810
C20	C21	1.386264
C20	H43	1.081832

Solvation input


CPCM Dielectric	-0.02292538Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1322.73715386	Eh
Nuclear Repulsion	1884.99287321	Eh
Electronic Energy	-3207.73002707	Eh
One Electron Energy	-5551.38606830	Eh
Two Electron Energy	2343.65604123	Eh
Potential Energy	-2640.91325020	Eh
Kinetic Energy	1318.17609634	Eh
Virial Ratio	2.00346013
Dispersion correction	-0.025678129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.00631	31.41201	-1.59430
y	-2.34528	3.50490	1.15962
z	-1.26612	1.32040	0.05428
μ [Debye]			5.01286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73715386	Eh
Final Single Point Energy	-1322.76283199
CPCM Dielectric	-0.02292538	Eh
Nuclear Repulsion	1884.99287321	Eh
Dispersion correction	-0.025678129	Eh

Report data

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