tebuconazole_CONF46_octanol

Title:	tebuconazole_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465755
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_CONF46_octanol
Cl	-4.397562	3.130600	-1.314420
O	0.778858	-0.443112	-1.048585
N	1.690651	-2.689111	0.396722
N	0.756631	-3.211063	-0.402938
N	0.815104	-4.424083	1.398525
C	1.696975	-0.229951	0.006614
C	2.657229	0.961650	-0.335947
C	0.993694	-0.014880	1.373549
C	2.503409	-1.535190	0.035886
C	3.613325	1.262502	0.822053
C	3.492952	0.663144	-1.586573
C	1.830185	2.221332	-0.622851
C	-0.465054	-0.472604	1.499811
C	-1.458630	0.416735	0.797319
C	1.706770	-3.448999	1.480196
C	-2.284497	-0.068048	-0.213366
C	-1.580568	1.759725	1.151617
C	0.237278	-4.252373	0.222618
C	-3.193235	0.754911	-0.864747
C	-2.479621	2.598289	0.512784
C	-3.278783	2.087430	-0.498841
H	1.025212	1.040552	1.644383
H	1.580661	-0.509735	2.151808
H	2.949092	-1.756733	-0.933218
H	3.299494	-1.496928	0.774815
H	4.240664	0.409152	1.087032
H	3.096835	1.588597	1.725219
H	4.288668	2.070253	0.534103
H	2.879278	0.335850	-2.426961
H	4.262577	-0.091381	-1.413818
H	4.014551	1.568285	-1.902628
H	2.500282	3.069259	-0.772828
H	1.234442	2.133821	-1.533708
H	1.157140	2.490455	0.192719
H	-0.700366	-0.470876	2.567522
H	-0.611144	-1.502478	1.172740
H	0.509478	-2.777784	-1.288340
H	2.384517	-3.264975	2.298973
H	-2.222092	-1.109614	-0.505962
H	-0.965360	2.168276	1.944875
H	-0.549608	-4.853515	-0.204514
H	-3.822063	0.356217	-1.649673
H	-2.554536	3.637624	0.803792
H	0.172951	0.302759	-1.126750

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	1.733505
O2	H44	0.964135
O2	C6	1.414857
N3	C15	1.323482
N3	C9	1.456816
N3	N4	1.335771
N4	H37	1.016244
N4	C18	1.321126
N5	C18	1.321410
N5	C15	1.323831
C6	C9	1.534549
C6	C7	1.568231
C6	C8	1.552215
C7	C10	1.531534
C7	C11	1.533494
C7	C12	1.533986
C8	H22	1.090083
C8	C13	1.534079
C8	H23	1.093206
C9	H24	1.089439
C9	H25	1.086845
C10	H26	1.091776
C10	H28	1.091543
C10	H27	1.090325
C11	H31	1.091438
C11	H29	1.090857
C11	H30	1.091547
C12	H32	1.091102
C12	H33	1.091892
C12	H34	1.091133
C13	H35	1.093335
C13	H36	1.090394
C13	C14	1.507187
C14	C17	1.394280
C14	C16	1.392320
C15	H38	1.078704
C16	H39	1.083682
C16	C19	1.388295
C17	C20	1.385494
C17	H40	1.083814
C18	H41	1.078426
C19	C21	1.384490
C19	H42	1.081892
C20	H43	1.081903
C20	C21	1.386731

Solvation input


CPCM Dielectric	-0.10513153Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1323.17852921	Eh
Nuclear Repulsion	1906.32345956	Eh
Electronic Energy	-3229.50198877	Eh
One Electron Energy	-5571.71902557	Eh
Two Electron Energy	2342.21703680	Eh
Potential Energy	-2641.65214798	Eh
Kinetic Energy	1318.47361877	Eh
Virial Ratio	2.00356845

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	33.76618	-30.26434	3.50184
y	-0.81466	-3.24247	-4.05714
z	4.39386	-4.02335	0.37052
μ [Debye]			13.65505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.17852921	Eh
Dispersion correction	-0.02648183	Eh
Final Single Point Energy	-1323.20501104	Eh
CPCM Dielectric	-0.10513153	Eh
Nuclear Repulsion	1906.32345956	Eh

Report data

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