tebuconazole_CONF118_octanol

Title:	tebuconazole_CONF118_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206514
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_CONF118_octanol
Cl	4.947141	3.777119	-0.746032
O	-1.771975	-0.712165	1.653391
N	-1.480398	-2.866311	0.008082
N	-1.968187	-3.432120	1.116195
N	-0.204265	-4.583531	0.373097
C	-2.029371	-0.413017	0.300939
C	-3.381094	0.376758	0.176733
C	-0.838966	0.446060	-0.148784
C	-2.129030	-1.709708	-0.564879
C	-4.500195	-0.377719	0.906674
C	-3.263719	1.758229	0.828351
C	-3.791564	0.571143	-1.287349
C	0.518742	-0.264888	-0.159105
C	1.641338	0.723612	-0.310443
C	-0.433192	-3.567599	-0.425907
C	2.159986	1.042662	-1.561795
C	2.165338	1.376685	0.803049
C	-1.169063	-4.453491	1.301065
C	3.173537	1.979445	-1.706892
C	3.178260	2.315014	0.680154
C	3.675600	2.608935	-0.579895
H	-0.765218	1.300049	0.527744
H	-1.029676	0.857949	-1.142814
H	-3.166417	-1.995774	-0.728815
H	-1.699839	-1.546473	-1.552558
H	-4.342431	-0.402063	1.985983
H	-4.630223	-1.407393	0.566280
H	-5.454189	0.125511	0.739296
H	-2.879482	1.697659	1.847438
H	-4.248310	2.227098	0.880061
H	-2.622922	2.436766	0.263952
H	-3.025950	1.084032	-1.871714
H	-4.024983	-0.365763	-1.795815
H	-4.693121	1.184930	-1.339312
H	0.572293	-0.980741	-0.981400
H	0.653098	-0.825660	0.767341
H	-2.272758	-1.490700	1.928776
H	0.117582	-3.313404	-1.317546
H	1.773673	0.551030	-2.446808
H	1.782186	1.148435	1.790721
H	-1.289665	-5.128306	2.134186
H	3.566036	2.209586	-2.688314
H	3.575622	2.805879	1.558482

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	1.734668
O2	C6	1.408854
O2	H37	0.965783
N3	C9	1.444555
N3	N4	1.336410
N3	C15	1.332964
N4	C18	1.309952
N5	C18	1.344942
N5	C15	1.312605
C6	C7	1.570454
C6	C9	1.562364
C6	C8	1.535359
C7	C10	1.534417
C7	C12	1.532908
C7	C11	1.531942
C8	C13	1.532620
C8	H23	1.092757
C8	H22	1.091983
C9	H25	1.089202
C9	H24	1.088522
C10	H27	1.092247
C10	H28	1.091495
C10	H26	1.091050
C11	H30	1.091756
C11	H29	1.090800
C11	H31	1.090678
C12	H34	1.091897
C12	H33	1.091245
C12	H32	1.091193
C13	C14	1.503415
C13	H35	1.091550
C13	H36	1.091247
C14	C17	1.393178
C14	C16	1.391643
C15	H38	1.078419
C16	C19	1.387768
C16	H39	1.083599
C17	C20	1.386209
C17	H40	1.083697
C18	H41	1.078893
C19	C21	1.385080
C19	H42	1.081762
C20	C21	1.386167
C20	H43	1.081806

Solvation input


CPCM Dielectric	-0.02602015Eh
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	-1322.73806560	Eh
Nuclear Repulsion	1814.95478334	Eh
Electronic Energy	-3137.69284894	Eh
One Electron Energy	-5411.36697157	Eh
Two Electron Energy	2273.67412263	Eh
Potential Energy	-2640.90942244	Eh
Kinetic Energy	1318.17135684	Eh
Virial Ratio	2.00346443
Dispersion correction	-0.022983253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.75561	37.10433	-1.65128
y	-4.93035	5.08816	0.15781
z	0.26984	-1.59248	-1.32263
μ [Debye]			5.39256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.7380656	Eh
Final Single Point Energy	-1322.76104885
CPCM Dielectric	-0.02602015	Eh
Nuclear Repulsion	1814.95478334	Eh
Dispersion correction	-0.022983253	Eh

Report data

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