tebuconazole_CONF53_octanol

Title:	tebuconazole_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433628
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF53_octanol
Cl	5.370550	2.255570	-0.104214
O	-2.621416	-0.487630	1.877444
N	-1.164144	-2.435728	0.154934
N	-0.837229	-2.646532	1.432987
N	0.629704	-3.656597	0.087482
C	-2.387800	-0.286276	0.493970
C	-3.630805	0.518184	-0.015903
C	-1.032277	0.450321	0.365676
C	-2.336644	-1.662834	-0.204526
C	-3.503275	0.954675	-1.478092
C	-4.906523	-0.329069	0.107903
C	-3.830054	1.780070	0.831799
C	-0.336427	0.549057	-1.000064
C	1.095800	0.972146	-0.820829
C	-0.283281	-3.048230	-0.635758
C	1.445960	2.319383	-0.809736
C	2.100242	0.031369	-0.606416
C	0.246636	-3.378216	1.345851
C	2.754788	2.724075	-0.590900
C	3.414556	0.414472	-0.387366
C	3.730703	1.763700	-0.379533
H	-0.337993	-0.052729	1.045190
H	-1.138144	1.456796	0.777177
H	-3.214832	-2.248788	0.065420
H	-2.329481	-1.570154	-1.288909
H	-3.249345	0.138151	-2.156829
H	-2.770737	1.748658	-1.618044
H	-4.460216	1.355857	-1.818913
H	-5.780554	0.296034	-0.085961
H	-5.027891	-0.755063	1.104072
H	-4.945271	-1.144996	-0.616276
H	-4.044150	1.552810	1.875772
H	-2.967629	2.448036	0.803022
H	-4.679074	2.347633	0.443907
H	-0.839518	1.266786	-1.645536
H	-0.363385	-0.405397	-1.528715
H	-1.979995	-1.137005	2.202038
H	-0.343799	-3.026994	-1.712943
H	0.686684	3.074265	-0.977012
H	1.864079	-1.026453	-0.612651
H	0.776512	-3.720440	2.221039
H	3.006401	3.776220	-0.587231
H	4.179659	-0.333145	-0.226168

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	1.734023
O2	C6	1.417434
O2	H37	0.968747
N3	C9	1.449597
N3	N4	1.335938
N3	C15	1.332769
N4	C18	1.310617
N5	C18	1.344518
N5	C15	1.314050
C6	C8	1.548056
C6	C9	1.544482
C6	C7	1.565946
C7	C10	1.531269
C7	C12	1.533185
C7	C11	1.536432
C8	C13	1.535969
C8	H22	1.093997
C8	H23	1.092489
C9	H24	1.089691
C9	H25	1.088360
C10	H26	1.091731
C10	H27	1.089315
C10	H28	1.092173
C11	H31	1.091638
C11	H30	1.090208
C11	H29	1.091910
C12	H34	1.092439
C12	H33	1.091230
C12	H32	1.089662
C13	H35	1.088517
C13	C14	1.504129
C13	H36	1.091412
C14	C17	1.392817
C14	C16	1.392043
C15	H38	1.079093
C16	C19	1.387334
C16	H39	1.083664
C17	C20	1.386424
C17	H40	1.083882
C18	H41	1.078814
C19	C21	1.385426
C19	H42	1.081819
C20	C21	1.385795
C20	H43	1.081803

Solvation input


CPCM Dielectric	-0.02527456Eh
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	-1322.73810441	Eh
Nuclear Repulsion	1851.30635375	Eh
Electronic Energy	-3174.04445815	Eh
One Electron Energy	-5483.97485491	Eh
Two Electron Energy	2309.93039676	Eh
Potential Energy	-2640.90216810	Eh
Kinetic Energy	1318.16406369	Eh
Virial Ratio	2.00347001
Dispersion correction	-0.024491918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.95480	41.34501	-1.60979
y	0.76105	-0.68631	0.07473
z	-3.89183	2.39899	-1.49284
μ [Debye]			5.58363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73810441	Eh
Final Single Point Energy	-1322.76259633
CPCM Dielectric	-0.02527456	Eh
Nuclear Repulsion	1851.30635375	Eh
Dispersion correction	-0.024491918	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License