tebuconazole_CONF79_octanol

Title:	tebuconazole_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433620
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF79_octanol
Cl	5.102985	2.919474	-0.939551
O	-2.498822	-0.630645	1.674932
N	-1.301542	-2.629692	-0.142628
N	-0.195427	-2.663951	-0.889341
N	-0.020236	-4.095471	0.821345
C	-2.350204	-0.394994	0.288999
C	-3.582996	0.475713	-0.126881
C	-1.018528	0.332313	-0.034642
C	-2.410407	-1.751856	-0.447581
C	-3.653796	1.739538	0.739461
C	-3.490271	0.897691	-1.596276
C	-4.900345	-0.286658	0.072031
C	0.123167	0.122646	0.967778
C	1.373705	0.816072	0.505144
C	-1.183282	-3.489433	0.873363
C	1.702582	2.085933	0.969176
C	2.217874	0.215959	-0.426154
C	0.544014	-3.554772	-0.275001
C	2.843684	2.741921	0.529899
C	3.363620	0.853228	-0.875808
C	3.668026	2.115605	-0.390135
H	-1.184539	1.408798	-0.094575
H	-0.677216	0.035147	-1.028835
H	-3.316639	-2.286988	-0.169865
H	-2.420732	-1.620229	-1.527428
H	-3.796516	1.508169	1.794485
H	-4.502187	2.350699	0.424366
H	-2.766884	2.369112	0.654059
H	-3.496723	0.049553	-2.283301
H	-2.600338	1.490886	-1.810722
H	-4.352267	1.515571	-1.855949
H	-5.006583	-0.673085	1.086377
H	-5.742018	0.385402	-0.106674
H	-5.020531	-1.120250	-0.621605
H	0.348389	-0.936081	1.117965
H	-0.161484	0.527874	1.941301
H	-1.695507	-1.019176	2.035077
H	-1.961752	-3.651739	1.602985
H	1.062532	2.577151	1.692500
H	1.979028	-0.768790	-0.810092
H	1.523354	-3.828595	-0.636035
H	3.085291	3.726624	0.907033
H	4.011229	0.367507	-1.593417

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	1.734120
O2	C6	1.413658
O2	H37	0.962276
N3	C9	1.446781
N3	C15	1.336180
N3	N4	1.335007
N4	C18	1.310629
N5	C18	1.346368
N5	C15	1.312503
C6	C9	1.545072
C6	C7	1.565523
C6	C8	1.551477
C7	C12	1.534987
C7	C11	1.531596
C7	C10	1.533889
C8	H22	1.090858
C8	C13	1.533712
C8	H23	1.092347
C9	H25	1.087889
C9	H24	1.088462
C10	H28	1.090995
C10	H27	1.092048
C10	H26	1.089484
C11	H29	1.091505
C11	H30	1.090802
C11	H31	1.091899
C12	H33	1.091794
C12	H34	1.091078
C12	H32	1.090647
C13	H35	1.092787
C13	H36	1.092238
C13	C14	1.502902
C14	C16	1.391414
C14	C17	1.392865
C15	H38	1.079216
C16	C19	1.387587
C16	H39	1.083585
C17	H40	1.083599
C17	C20	1.386014
C18	H41	1.079088
C19	H42	1.081778
C19	C21	1.385018
C20	C21	1.386412
C20	H43	1.081797

Solvation input


CPCM Dielectric	-0.02481387Eh
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	-1322.73772843	Eh
Nuclear Repulsion	1840.02153905	Eh
Electronic Energy	-3162.75926749	Eh
One Electron Energy	-5461.33695551	Eh
Two Electron Energy	2298.57768803	Eh
Potential Energy	-2640.90017341	Eh
Kinetic Energy	1318.16244497	Eh
Virial Ratio	2.00347096
Dispersion correction	-0.024097508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.41796	39.59250	-1.82545
y	-1.68236	1.91929	0.23694
z	1.92346	-1.92691	-0.00345
μ [Debye]			4.67886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73772843	Eh
Final Single Point Energy	-1322.76182594
CPCM Dielectric	-0.02481387	Eh
Nuclear Repulsion	1840.02153905	Eh
Dispersion correction	-0.024097508	Eh

Report data

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