tebuconazole_CONF68_octanol

Title:	tebuconazole_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206444
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_CONF68_octanol
Cl	4.840031	4.539232	-0.776125
O	-1.097632	-0.843820	1.732856
N	-1.920375	-3.154784	0.053032
N	-1.971217	-3.523701	1.335127
N	-3.274465	-4.849522	0.098846
C	-1.352310	-0.710945	0.348624
C	-2.804053	-0.145949	0.109160
C	-0.295751	0.287221	-0.163323
C	-1.081633	-2.051663	-0.364345
C	-3.870918	-0.904515	0.912132
C	-2.877833	1.317411	0.567679
C	-3.194425	-0.201597	-1.370504
C	1.162939	-0.183748	-0.094741
C	2.105154	0.974762	-0.266331
C	-2.698332	-3.955414	-0.673538
C	2.687529	1.258796	-1.497493
C	2.387326	1.821842	0.803749
C	-2.801075	-4.538582	1.317585
C	3.528620	2.350416	-1.665186
C	3.224075	2.916774	0.657986
C	3.789277	3.172529	-0.581983
H	-0.379867	1.189690	0.443672
H	-0.521837	0.587750	-1.188960
H	-1.189822	-1.948920	-1.442332
H	-0.052909	-2.356511	-0.173520
H	-4.832455	-0.402163	0.786570
H	-3.661179	-0.913798	1.982085
H	-4.026167	-1.931100	0.584710
H	-3.913794	1.660696	0.534503
H	-2.305185	1.991878	-0.069580
H	-2.529429	1.444728	1.594062
H	-2.473135	0.300856	-2.017426
H	-3.316819	-1.221695	-1.738882
H	-4.154292	0.297107	-1.520252
H	1.371952	-0.923569	-0.869731
H	1.351974	-0.666544	0.866837
H	-1.461456	-1.685015	2.045519
H	-2.810099	-3.856604	-1.741921
H	2.489148	0.618105	-2.348480
H	1.949726	1.625335	1.775603
H	-3.064651	-5.074545	2.215988
H	3.973568	2.550944	-2.630578
H	3.432321	3.558954	1.503237

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	1.734835
O2	C6	1.413724
O2	H37	0.968367
N3	C9	1.447262
N3	N4	1.335085
N3	C15	1.331965
N4	C18	1.311089
N5	C18	1.343915
N5	C15	1.314510
C6	C7	1.576110
C6	C9	1.542438
C6	C8	1.541020
C7	C10	1.535704
C7	C11	1.535287
C7	C12	1.531304
C8	C13	1.534370
C8	H23	1.092412
C8	H22	1.090857
C9	H25	1.089780
C9	H24	1.088263
C10	H26	1.092097
C10	H27	1.090356
C10	H28	1.088662
C11	H29	1.091861
C11	H31	1.091356
C11	H30	1.090381
C12	H34	1.092005
C12	H33	1.091459
C12	H32	1.091433
C13	C14	1.503116
C13	H36	1.092455
C13	H35	1.091619
C14	C17	1.393642
C14	C16	1.391257
C15	H38	1.078748
C16	C19	1.388232
C16	H39	1.083522
C17	C20	1.385739
C17	H40	1.083794
C18	H41	1.078822
C19	C21	1.384608
C19	H42	1.081745
C20	C21	1.386502
C20	H43	1.081763

Solvation input


CPCM Dielectric	-0.02563810Eh
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	-1322.74047433	Eh
Nuclear Repulsion	1801.90854353	Eh
Electronic Energy	-3124.64901786	Eh
One Electron Energy	-5385.19716753	Eh
Two Electron Energy	2260.54814967	Eh
Potential Energy	-2640.90888618	Eh
Kinetic Energy	1318.16841186	Eh
Virial Ratio	2.00346850
Dispersion correction	-0.023230195	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.19973	30.73908	-0.46065
y	-10.85764	10.53795	-0.31968
z	0.00063	-1.31063	-1.31000
μ [Debye]			3.62194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.74047433	Eh
Final Single Point Energy	-1322.76370452
CPCM Dielectric	-0.0256381	Eh
Nuclear Repulsion	1801.90854353	Eh
Dispersion correction	-0.023230195	Eh

Report data

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