tebuconazole_CONF16_octanol

Title:	tebuconazole_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433650
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_CONF16_octanol
Cl	5.238977	2.888215	-1.189918
O	-2.635253	0.692215	1.739376
N	-1.553110	-2.586044	0.593652
N	-0.280737	-2.661750	0.197723
N	-1.396876	-4.496551	-0.429269
C	-2.176373	-0.111711	0.662015
C	-3.242031	-0.086701	-0.494055
C	-0.811141	0.397655	0.174595
C	-2.050604	-1.477248	1.374617
C	-3.624238	1.365655	-0.819875
C	-2.728269	-0.722036	-1.790884
C	-4.528285	-0.802533	-0.071186
C	0.260579	0.544861	1.258201
C	1.516419	1.130220	0.677873
C	-2.202811	-3.691375	0.220510
C	1.794450	2.489782	0.780332
C	2.413900	0.326562	-0.022369
C	-0.233804	-3.818295	-0.414038
C	2.933870	3.039699	0.210199
C	3.557719	0.855956	-0.599571
C	3.808173	2.214064	-0.476669
H	-0.950011	1.372810	-0.303219
H	-0.424551	-0.260227	-0.603198
H	-1.394665	-1.362102	2.237504
H	-3.020626	-1.777708	1.768410
H	-4.156363	1.855268	-0.002456
H	-4.298577	1.380433	-1.678105
H	-2.768175	1.987121	-1.088186
H	-1.892874	-0.169900	-2.222718
H	-3.526146	-0.719728	-2.537035
H	-2.415334	-1.758878	-1.674045
H	-4.415931	-1.886059	-0.013602
H	-4.898283	-0.450539	0.893338
H	-5.315345	-0.616818	-0.805326
H	0.493582	-0.428910	1.692582
H	-0.098523	1.179212	2.070525
H	-2.580067	1.618581	1.482732
H	-3.242500	-3.868250	0.446477
H	1.113573	3.139061	1.317866
H	2.217990	-0.735287	-0.118410
H	0.674599	-4.187233	-0.864485
H	3.133548	4.098600	0.305235
H	4.244928	0.214762	-1.135048

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	1.735052
O2	H37	0.962842
O2	C6	1.420414
N3	C15	1.335329
N3	C9	1.444588
N3	N4	1.334700
N4	C18	1.309218
N5	C18	1.346477
N5	C15	1.311508
C6	C7	1.572498
C6	C9	1.545416
C6	C8	1.536519
C7	C10	1.536743
C7	C11	1.532765
C7	C12	1.531562
C8	C13	1.531161
C8	H23	1.089597
C8	H22	1.094769
C9	H25	1.089170
C9	H24	1.089995
C10	H26	1.091353
C10	H27	1.091563
C10	H28	1.091354
C11	H30	1.092408
C11	H31	1.089321
C11	H29	1.090513
C12	H34	1.092207
C12	H32	1.090857
C12	H33	1.091377
C13	C14	1.502185
C13	H36	1.091433
C13	H35	1.091424
C14	C16	1.391477
C14	C17	1.393441
C15	H38	1.078563
C16	H39	1.083559
C16	C19	1.387710
C17	H40	1.084033
C17	C20	1.386269
C18	H41	1.078987
C19	H42	1.081746
C19	C21	1.384871
C20	C21	1.386467
C20	H43	1.081722

Solvation input


CPCM Dielectric	-0.02516088Eh
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	-1322.73805401	Eh
Nuclear Repulsion	1833.01389104	Eh
Electronic Energy	-3155.75194505	Eh
One Electron Energy	-5447.58779685	Eh
Two Electron Energy	2291.83585179	Eh
Potential Energy	-2640.90962122	Eh
Kinetic Energy	1318.17156721	Eh
Virial Ratio	2.00346426
Dispersion correction	-0.024116920	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.58168	36.79813	-1.78356
y	-4.92615	5.79023	0.86408
z	0.97567	-0.50779	0.46787
μ [Debye]			5.17593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73805401	Eh
Final Single Point Energy	-1322.76217093
CPCM Dielectric	-0.02516088	Eh
Nuclear Repulsion	1833.01389104	Eh
Dispersion correction	-0.024116920	Eh

Report data

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