tebuconazole_CONF55_octanol

Title:	tebuconazole_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206454
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_CONF55_octanol
Cl	5.400958	1.788626	-0.660247
O	-2.270409	-0.643438	1.628270
N	-1.184561	-2.450348	-0.408175
N	-0.677951	-2.756272	0.790218
N	0.605861	-3.606775	-0.825600
C	-2.361370	-0.344099	0.253890
C	-3.719496	0.409194	0.065600
C	-1.134013	0.474541	-0.236110
C	-2.395570	-1.665884	-0.552819
C	-3.644997	1.805640	0.690518
C	-4.078877	0.569796	-1.415230
C	-4.867785	-0.342745	0.753315
C	-0.430514	1.376523	0.790970
C	1.028506	1.518765	0.458057
C	-0.405391	-2.961928	-1.361250
C	1.906511	0.469520	0.728835
C	1.537351	2.654337	-0.162069
C	0.395669	-3.447872	0.491897
C	3.247477	0.541581	0.391699
C	2.879499	2.748086	-0.507992
C	3.723786	1.686953	-0.229305
H	-1.408401	1.068036	-1.111244
H	-0.381869	-0.224086	-0.609499
H	-3.239112	-2.285212	-0.247233
H	-2.495389	-1.468703	-1.618166
H	-4.628505	2.279173	0.648054
H	-2.957879	2.464619	0.158245
H	-3.346448	1.774731	1.738943
H	-4.958775	1.209024	-1.511323
H	-4.330462	-0.377298	-1.895673
H	-3.283523	1.038463	-1.997756
H	-5.813509	0.155334	0.530069
H	-4.973418	-1.374131	0.412427
H	-4.761333	-0.361547	1.837251
H	-0.526312	0.951286	1.790522
H	-0.895109	2.361835	0.830589
H	-1.569252	-1.299632	1.762040
H	-0.610501	-2.840955	-2.413453
H	1.535813	-0.426483	1.214471
H	0.880039	3.486603	-0.384142
H	1.045392	-3.849646	1.253687
H	3.910866	-0.284172	0.612073
H	3.256716	3.640215	-0.989796

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	1.734634
O2	C6	1.409538
O2	H37	0.969591
N3	C9	1.450120
N3	N4	1.336559
N3	C15	1.333106
N4	C18	1.311475
N5	C18	1.343588
N5	C15	1.313537
C6	C7	1.564420
C6	C8	1.554566
C6	C9	1.548891
C7	C12	1.535230
C7	C11	1.532255
C7	C10	1.531710
C8	C13	1.537327
C8	H22	1.092421
C8	H23	1.092346
C9	H24	1.090189
C9	H25	1.088030
C10	H26	1.092394
C10	H27	1.090733
C10	H28	1.090542
C11	H29	1.091818
C11	H31	1.091592
C11	H30	1.091379
C12	H32	1.091932
C12	H33	1.091384
C12	H34	1.089313
C13	C14	1.503264
C13	H35	1.090462
C13	H36	1.090072
C14	C16	1.394679
C14	C17	1.390325
C15	H38	1.078812
C16	C19	1.384573
C16	H39	1.084473
C17	C20	1.389177
C17	H40	1.083532
C18	H41	1.078836
C19	C21	1.387225
C19	H42	1.081905
C20	C21	1.384374
C20	H43	1.081814

Solvation input


CPCM Dielectric	-0.02499882Eh
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	-1322.73726813	Eh
Nuclear Repulsion	1846.15483154	Eh
Electronic Energy	-3168.89209967	Eh
One Electron Energy	-5473.92180990	Eh
Two Electron Energy	2305.02971023	Eh
Potential Energy	-2640.90712431	Eh
Kinetic Energy	1318.16985619	Eh
Virial Ratio	2.00346496
Dispersion correction	-0.023846622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.25512	42.33472	-1.92040
y	2.74726	-2.42156	0.32570
z	1.02014	-2.07937	-1.05923
μ [Debye]			5.63569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73726813	Eh
Final Single Point Energy	-1322.76111475
CPCM Dielectric	-0.02499882	Eh
Nuclear Repulsion	1846.15483154	Eh
Dispersion correction	-0.023846622	Eh

Report data

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