tebuconazole_CONF155_octanol

Title:	tebuconazole_CONF155_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206500
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_CONF155_octanol
Cl	5.039544	2.871097	-1.165152
O	-2.416454	-0.490657	1.720570
N	-1.312938	-2.619496	0.063349
N	-0.249086	-2.756263	-0.731717
N	0.034693	-3.926000	1.154605
C	-2.369235	-0.368426	0.313688
C	-3.579493	0.486413	-0.205541
C	-1.025646	0.308007	-0.038079
C	-2.435241	-1.783111	-0.297342
C	-3.667209	1.799471	0.580514
C	-3.431525	0.815082	-1.693877
C	-4.912556	-0.251633	-0.018389
C	0.106663	0.161211	0.985076
C	1.352315	0.828382	0.471103
C	-1.130729	-3.321811	1.182860
C	1.589450	2.179489	0.711295
C	2.279134	0.127102	-0.295516
C	0.531290	-3.548807	-0.038955
C	2.715850	2.816739	0.212072
C	3.414091	0.743604	-0.800569
C	3.622415	2.088688	-0.540998
H	-1.177987	1.378922	-0.182378
H	-0.681505	-0.063896	-1.006303
H	-3.335671	-2.299610	0.035382
H	-2.466981	-1.747791	-1.384337
H	-3.845533	1.636596	1.643234
H	-4.497664	2.398766	0.203030
H	-2.769699	2.411751	0.487514
H	-4.289185	1.401207	-2.029881
H	-3.394128	-0.076149	-2.322254
H	-2.541771	1.407339	-1.906320
H	-5.739089	0.413206	-0.273990
H	-5.008530	-1.127741	-0.659359
H	-5.091310	-0.572411	1.010491
H	0.323287	-0.883823	1.208011
H	-0.186154	0.625555	1.927494
H	-3.279347	-0.826673	1.983460
H	-1.861738	-3.371322	1.973801
H	0.886398	2.752031	1.304955
H	2.116060	-0.923018	-0.506411
H	1.492282	-3.868961	-0.411396
H	2.882540	3.866467	0.413960
H	4.125221	0.178072	-1.387611

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	1.734931
O2	C6	1.412971
O2	H37	0.962602
N3	C9	1.445407
N3	N4	1.335147
N3	C15	1.334073
N4	C18	1.310356
N5	C18	1.346651
N5	C15	1.313031
C6	C7	1.570055
C6	C8	1.544841
C6	C9	1.542416
C7	C12	1.535186
C7	C10	1.532872
C7	C11	1.531359
C8	C13	1.533140
C8	H23	1.092796
C8	H22	1.091279
C9	H24	1.090069
C9	H25	1.088032
C10	H27	1.091469
C10	H28	1.090440
C10	H26	1.089817
C11	H29	1.091798
C11	H30	1.091123
C11	H31	1.089753
C12	H34	1.092449
C12	H32	1.091100
C12	H33	1.089779
C13	C14	1.503640
C13	H36	1.090646
C13	H35	1.090285
C14	C16	1.392629
C14	C17	1.392297
C15	H38	1.078153
C16	C19	1.387115
C16	H39	1.083752
C17	C20	1.386824
C17	H40	1.083431
C18	H41	1.079220
C19	C21	1.385292
C19	H42	1.081884
C20	C21	1.385650
C20	H43	1.081735

Solvation input


CPCM Dielectric	-0.02828202Eh
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	-1322.73844417	Eh
Nuclear Repulsion	1843.12635134	Eh
Electronic Energy	-3165.86479550	Eh
One Electron Energy	-5468.08158748	Eh
Two Electron Energy	2302.21679198	Eh
Potential Energy	-2640.91634517	Eh
Kinetic Energy	1318.17790101	Eh
Virial Ratio	2.00345973
Dispersion correction	-0.024211703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.56518	39.36268	-3.20250
y	-1.58314	1.83896	0.25582
z	1.73788	-1.77811	-0.04022
μ [Debye]			8.16669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73844417	Eh
Final Single Point Energy	-1322.76265587
CPCM Dielectric	-0.02828202	Eh
Nuclear Repulsion	1843.12635134	Eh
Dispersion correction	-0.024211703	Eh

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