tebuconazole_CONF91_water

Title:	tebuconazole_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466812
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C16H23ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tebuconazole_CONF91_water
Cl	-5.165178	3.245981	0.346597
O	2.365195	-0.530763	-1.506545
N	1.590871	-2.645016	0.126477
N	1.537331	-3.028021	-1.151693
N	0.272992	-4.386386	-0.014682
C	2.241655	-0.215000	-0.126621
C	3.418432	0.738239	0.304556
C	0.876473	0.437281	0.144929
C	2.414748	-1.547955	0.623772
C	4.763352	0.226473	-0.227908
C	3.210535	2.143525	-0.272892
C	3.521503	0.854064	1.828909
C	-0.383164	-0.375783	-0.179554
C	-1.600080	0.499353	-0.064559
C	0.822762	-3.491102	0.791750
C	-2.029130	1.278018	-1.136360
C	-2.300561	0.586464	1.135045
C	0.726899	-4.066004	-1.215389
C	-3.123621	2.122239	-1.021020
C	-3.397704	1.424502	1.271895
C	-3.797430	2.189628	0.188356
H	0.829190	1.356332	-0.444395
H	0.829202	0.747682	1.190390
H	3.446847	-1.892879	0.586938
H	2.137687	-1.440116	1.669364
H	5.556144	0.898459	0.107392
H	4.799120	0.204827	-1.317304
H	5.025199	-0.768348	0.137099
H	2.377609	2.672324	0.190345
H	3.045037	2.130717	-1.352485
H	4.105770	2.741508	-0.094197
H	4.272379	1.602903	2.086742
H	2.585456	1.167234	2.292331
H	3.833243	-0.078425	2.301140
H	-0.501113	-1.209789	0.512062
H	-0.329098	-0.786076	-1.190282
H	1.953778	0.163101	-2.033921
H	0.688858	-3.425337	1.859886
H	-1.504059	1.225842	-2.082732
H	-1.988801	-0.013161	1.981926
H	0.493891	-4.558967	-2.145229
H	-3.445250	2.717140	-1.865328
H	-3.930545	1.475948	2.211826
H	1.979274	-2.450739	-1.866750

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.735412
O2	C6	1.420971
O2	H37	0.963762
N3	N4	1.335394
N3	C9	1.459321
N3	C15	1.322286
N4	H44	1.019742
N4	C18	1.318433
N5	C15	1.324429
N5	C18	1.323017
C6	C9	1.539422
C6	C7	1.574605
C6	C8	1.537183
C7	C12	1.532218
C7	C11	1.533459
C7	C10	1.534351
C8	C13	1.533965
C8	H22	1.092791
C8	H23	1.091592
C9	H24	1.088833
C9	H25	1.087039
C10	H27	1.090198
C10	H26	1.092021
C10	H28	1.091541
C11	H29	1.089946
C11	H31	1.091312
C11	H30	1.092280
C12	H32	1.091354
C12	H33	1.090422
C12	H34	1.090743
C13	H36	1.092170
C13	C14	1.503320
C13	H35	1.089867
C14	C17	1.391873
C14	C16	1.392537
C15	H38	1.078504
C16	H39	1.083532
C16	C19	1.387056
C17	C20	1.387357
C17	H40	1.083491
C18	H41	1.077918
C19	C21	1.386056
C19	H42	1.081762
C20	C21	1.385372
C20	H43	1.081682

Solvation input


CPCM Dielectric	-0.12115351Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1323.17606256	Eh
Nuclear Repulsion	1849.01231360	Eh
Electronic Energy	-3172.18837616	Eh
One Electron Energy	-5457.06869697	Eh
Two Electron Energy	2284.88032080	Eh
Potential Energy	-2641.66794912	Eh
Kinetic Energy	1318.49188656	Eh
Virial Ratio	2.00355268

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	40.78503	-36.49525	4.28978
y	-2.21550	-1.62544	-3.84094
z	2.01104	-2.82848	-0.81744
μ [Debye]			14.78252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.17606256	Eh
Dispersion correction	-0.02409272	Eh
Final Single Point Energy	-1323.20015528	Eh
CPCM Dielectric	-0.12115351	Eh
Nuclear Repulsion	1849.0123136	Eh

Report data

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