tebuconazole_CONF16_gas

Title:	tebuconazole_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466776
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_CONF16_gas
Cl	-4.774483	0.196418	1.260398
O	2.924385	-0.994110	-1.175944
N	0.439228	-1.622564	-0.094977
N	0.789111	-2.506722	-1.037374
N	-1.328729	-2.796951	-0.623110
C	2.290173	0.038458	-0.409033
C	3.381380	0.819485	0.413739
C	1.475744	0.881412	-1.414039
C	1.395975	-0.738431	0.564689
C	4.078588	1.854853	-0.476129
C	2.799275	1.546554	1.634288
C	4.453961	-0.149886	0.937084
C	0.532391	1.997943	-0.944926
C	-0.781009	1.535971	-0.369330
C	-0.849875	-1.828827	0.140509
C	-1.742601	0.960923	-1.199470
C	-1.097388	1.698434	0.976145
C	-0.302085	-3.193934	-1.347690
C	-2.971122	0.549825	-0.709862
C	-2.320963	1.285680	1.487732
C	-3.256201	0.709644	0.640384
H	0.893544	0.191202	-2.033192
H	2.193184	1.329512	-2.105798
H	1.997787	-1.351310	1.237579
H	0.792278	-0.064381	1.164911
H	4.920126	2.290372	0.062388
H	3.425005	2.678794	-0.763147
H	4.495196	1.425140	-1.391120
H	3.584755	2.137675	2.105277
H	2.435526	0.860928	2.401575
H	1.996157	2.238553	1.389998
H	5.141939	0.397648	1.581509
H	4.047363	-0.963148	1.540085
H	5.052139	-0.597006	0.145184
H	0.316344	2.605750	-1.826788
H	1.030184	2.676466	-0.254222
H	1.729378	-2.430295	-1.431869
H	-1.404364	-1.263693	0.875377
H	-1.543477	0.852733	-2.259818
H	-0.391448	2.178545	1.644255
H	-0.314246	-3.968667	-2.098563
H	-3.708721	0.118139	-1.372249
H	-2.553664	1.433588	2.533518
H	3.541115	-0.604052	-1.804591

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	1.718429
O2	H44	0.963171
O2	C6	1.434076
N3	C15	1.326569
N3	N4	1.338755
N3	C9	1.460211
N4	C18	1.326373
N4	H37	1.022531
N5	C15	1.322754
N5	C18	1.317805
C6	C7	1.574068
C6	C9	1.533389
C6	C8	1.543989
C7	C11	1.535323
C7	C10	1.532955
C7	C12	1.537531
C8	H23	1.092723
C8	C13	1.535130
C8	H22	1.094850
C9	H24	1.091137
C9	H25	1.085845
C10	H26	1.089892
C10	H27	1.090151
C10	H28	1.093354
C11	H29	1.090061
C11	H31	1.087906
C11	H30	1.091387
C12	H32	1.090133
C12	H33	1.091021
C12	H34	1.088503
C13	H36	1.088698
C13	C14	1.506568
C13	H35	1.092605
C14	C16	1.394443
C14	C17	1.391687
C15	H38	1.080215
C16	C19	1.384912
C16	H39	1.084294
C17	H40	1.084080
C17	C20	1.388965
C18	H41	1.078967
C19	C21	1.389236
C19	H42	1.081278
C20	C21	1.387259
C20	H43	1.081524

Total SCF energy

	Value	Units
Total Energy	-1323.08251226	Eh
Nuclear Repulsion	1956.11989730	Eh
Electronic Energy	-3279.20240956	Eh
One Electron Energy	-5671.74778123	Eh
Two Electron Energy	2392.54537167	Eh
Potential Energy	-2641.60668550	Eh
Kinetic Energy	1318.52417324	Eh
Virial Ratio	2.00345715

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	41.85026	-39.17023	2.68003
y	10.97105	-12.20150	-1.23045
z	-2.31836	1.24853	-1.06983
μ [Debye]			7.97376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.08251226	Eh
Dispersion correction	-0.02829427	Eh
Final Single Point Energy	-1323.11080653	Eh
Nuclear Repulsion	1956.1198973	Eh

Report data

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