tebuconazole_CONF33_water

Title:	tebuconazole_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466820
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_CONF33_water
Cl	-3.829392	-3.908080	1.112528
O	0.674227	0.494476	1.134136
N	1.109420	3.003840	-0.099833
N	0.917952	3.553041	-1.313381
N	-0.530099	4.318480	0.120102
C	1.594066	0.562977	0.062207
C	2.782101	-0.435950	0.298254
C	0.914261	0.304308	-1.308128
C	2.134039	1.996996	0.135666
C	2.232475	-1.848169	0.530387
C	3.727802	-0.473977	-0.905713
C	3.600583	-0.050896	1.536605
C	-0.602296	0.523411	-1.395247
C	-1.421220	-0.576196	-0.770802
C	0.237585	3.454940	0.771733
C	-1.358764	-1.877181	-1.267881
C	-2.258652	-0.331381	0.313786
C	-0.088775	4.352786	-1.159285
C	-2.094641	-2.904996	-0.699635
C	-3.002853	-1.346562	0.898406
C	-2.910890	-2.629285	0.386517
H	1.107069	-0.720147	-1.628095
H	1.402435	0.923377	-2.063248
H	2.541779	2.209493	1.121647
H	2.914972	2.172230	-0.598696
H	3.062554	-2.553547	0.586797
H	1.577975	-2.191531	-0.272512
H	1.684757	-1.935183	1.470512
H	4.137028	0.506884	-1.151807
H	3.250757	-0.870686	-1.801852
H	4.574996	-1.123648	-0.680780
H	4.299161	-0.854226	1.775498
H	4.199509	0.847933	1.383042
H	2.973982	0.105047	2.415694
H	-0.851223	0.573755	-2.458024
H	-0.914736	1.478359	-0.973854
H	0.223257	-0.356522	1.124007
H	0.172317	3.201312	1.816321
H	-0.723785	-2.101269	-2.116789
H	-2.334425	0.670727	0.717566
H	-0.521118	4.970297	-1.928115
H	-2.030568	-3.906831	-1.102389
H	-3.641692	-1.132806	1.744394
H	-1.297430	4.847822	0.517945

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	1.733798
O2	H37	0.963158
O2	C6	1.414153
N3	N4	1.345727
N3	C9	1.455692
N3	C15	1.312713
N4	C18	1.294927
N5	H44	1.013548
N5	C15	1.326523
N5	C18	1.353800
C6	C8	1.551407
C6	C9	1.534072
C6	C7	1.570032
C7	C12	1.533523
C7	C10	1.533081
C7	C11	1.531448
C8	H23	1.091681
C8	H22	1.090441
C8	C13	1.534777
C9	H24	1.087918
C9	H25	1.086209
C10	H26	1.090766
C10	H28	1.091513
C10	H27	1.091290
C11	H30	1.089961
C11	H31	1.091057
C11	H29	1.090925
C12	H34	1.090754
C12	H33	1.090957
C12	H32	1.091064
C13	H36	1.089549
C13	H35	1.092700
C13	C14	1.506554
C14	C17	1.391962
C14	C16	1.394113
C15	H38	1.076917
C16	H39	1.083540
C16	C19	1.385937
C17	C20	1.387879
C17	H40	1.083051
C18	H41	1.076726
C19	H42	1.081661
C19	C21	1.386364
C20	C21	1.384148
C20	H43	1.081435

Solvation input


CPCM Dielectric	-0.11761318Eh
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	-1323.18466353	Eh
Nuclear Repulsion	1903.52234051	Eh
Electronic Energy	-3226.70700404	Eh
One Electron Energy	-5567.85032525	Eh
Two Electron Energy	2341.14332121	Eh
Potential Energy	-2641.68868152	Eh
Kinetic Energy	1318.50401799	Eh
Virial Ratio	2.00354997

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	31.74140	-30.71042	1.03098
y	9.04916	-2.22190	6.82726
z	-3.87957	3.90909	0.02952
μ [Debye]			17.55042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.18466353	Eh
Dispersion correction	-0.02605079	Eh
Final Single Point Energy	-1323.21071432	Eh
CPCM Dielectric	-0.11761318	Eh
Nuclear Repulsion	1903.52234051	Eh

Report data

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