tebuconazole_CONF98_octanol

Title:	tebuconazole_CONF98_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206430
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_CONF98_octanol
Cl	5.427037	2.053767	-0.763924
O	-2.260274	-0.383218	1.745023
N	-1.346319	-2.701200	0.110557
N	-0.850904	-2.828483	1.345089
N	0.382954	-3.994102	-0.105786
C	-2.310428	-0.403096	0.333672
C	-3.571421	0.428374	-0.086072
C	-0.974866	0.105061	-0.251623
C	-2.502909	-1.866263	-0.141471
C	-3.685222	1.730801	0.717244
C	-3.526021	0.780479	-1.574630
C	-4.865113	-0.357162	0.182051
C	-0.502259	1.502580	0.160338
C	0.975229	1.662016	-0.073144
C	-0.600103	-3.398720	-0.743436
C	1.469510	2.370405	-1.163229
C	1.892307	1.072536	0.795986
C	0.187111	-3.609106	1.166373
C	2.834667	2.496235	-1.385541
C	3.257876	1.185215	0.592517
C	3.718804	1.900709	-0.502365
H	-0.989731	0.031668	-1.342337
H	-0.196090	-0.591674	0.069909
H	-3.348381	-2.321463	0.371916
H	-2.695597	-1.914164	-1.212226
H	-2.848974	2.409476	0.566144
H	-3.781062	1.550095	1.787149
H	-4.583034	2.266501	0.400031
H	-2.722841	1.478967	-1.813974
H	-4.461531	1.259203	-1.871013
H	-3.404252	-0.095432	-2.215431
H	-5.002765	-1.202082	-0.494570
H	-4.916269	-0.729930	1.206520
H	-5.726242	0.297707	0.035061
H	-0.717133	1.665073	1.218509
H	-1.034366	2.275594	-0.395397
H	-1.642059	-1.069772	2.037523
H	-0.807690	-3.445417	-1.801039
H	0.782990	2.840518	-1.857342
H	1.538035	0.514364	1.655201
H	0.819438	-3.910496	1.987011
H	3.197412	3.055948	-2.237330
H	3.951045	0.723648	1.283000

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	1.734906
O2	C6	1.412382
O2	H37	0.969073
N3	C9	1.448564
N3	N4	1.336303
N3	C15	1.331419
N4	C18	1.311025
N5	C18	1.343490
N5	C15	1.314336
C6	C7	1.567683
C6	C9	1.550377
C6	C8	1.544189
C7	C12	1.537074
C7	C10	1.534465
C7	C11	1.530308
C8	C13	1.531708
C8	H23	1.093304
C8	H22	1.093282
C9	H25	1.089008
C9	H24	1.088851
C10	H28	1.092550
C10	H27	1.089283
C10	H26	1.087539
C11	H31	1.092096
C11	H30	1.091878
C11	H29	1.090995
C12	H34	1.091789
C12	H33	1.091380
C12	H32	1.091171
C13	C14	1.504295
C13	H35	1.091925
C13	H36	1.090656
C14	C17	1.394240
C14	C16	1.390832
C15	H38	1.078794
C16	C19	1.388852
C16	H39	1.083563
C17	C20	1.385235
C17	H40	1.084119
C18	H41	1.078944
C19	C21	1.384323
C19	H42	1.081854
C20	C21	1.386778
C20	H43	1.081801

Solvation input


CPCM Dielectric	-0.02528429Eh
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	-1322.73966740	Eh
Nuclear Repulsion	1832.48537713	Eh
Electronic Energy	-3155.22504453	Eh
One Electron Energy	-5446.51809110	Eh
Two Electron Energy	2291.29304657	Eh
Potential Energy	-2640.91160345	Eh
Kinetic Energy	1318.17193605	Eh
Virial Ratio	2.00346520
Dispersion correction	-0.023218871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.11709	41.21282	-1.90427
y	1.60285	-1.51081	0.09204
z	-0.98736	-0.16127	-1.14863
μ [Debye]			5.65748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.7396674	Eh
Final Single Point Energy	-1322.76288627
CPCM Dielectric	-0.02528429	Eh
Nuclear Repulsion	1832.48537713	Eh
Dispersion correction	-0.023218871	Eh

Report data

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