tebuconazole_CONF201_water

Title:	tebuconazole_CONF201_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206399
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF201_water
Cl	5.061131	2.924895	-1.269057
O	-2.158216	-0.830862	1.683551
N	-1.415367	-2.824121	-0.140368
N	-0.299938	-2.983964	-0.861337
N	-0.232137	-4.273087	0.972163
C	-2.228585	-0.520665	0.305786
C	-3.425759	0.452197	0.034500
C	-0.873173	0.110733	-0.100814
C	-2.420076	-1.839754	-0.478042
C	-4.738039	-0.094970	0.614605
C	-3.162008	1.805201	0.703543
C	-3.632294	0.670207	-1.467261
C	0.057006	0.506177	1.048732
C	1.317501	1.114330	0.502236
C	-1.353127	-3.591901	0.946373
C	2.319300	0.307141	-0.033627
C	1.500423	2.493322	0.474325
C	0.372437	-3.854741	-0.154319
C	3.470602	0.852395	-0.579823
C	2.646454	3.059972	-0.065880
C	3.623293	2.230511	-0.590632
H	-1.048668	0.990546	-0.720534
H	-0.323207	-0.574409	-0.747141
H	-3.393674	-2.285042	-0.271423
H	-2.358709	-1.675666	-1.551236
H	-4.733254	-0.142975	1.705842
H	-5.001649	-1.082323	0.232712
H	-5.558423	0.572311	0.346233
H	-2.308417	2.330801	0.273006
H	-2.989313	1.702892	1.775644
H	-4.030238	2.454727	0.574438
H	-2.724497	0.998477	-1.975927
H	-3.991043	-0.228150	-1.972483
H	-4.385481	1.444067	-1.626460
H	0.309471	-0.372131	1.645148
H	-0.430738	1.216626	1.718227
H	-3.009061	-1.181532	1.969742
H	-2.146089	-3.650210	1.673619
H	2.202935	-0.770888	-0.026193
H	0.738532	3.144950	0.884780
H	1.338010	-4.213749	-0.473792
H	4.237943	0.209371	-0.988551
H	2.771132	4.134184	-0.073612

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	1.734880
O2	C6	1.414005
O2	H37	0.963749
N3	C9	1.446528
N3	N4	1.337732
N3	C15	1.332053
N4	C18	1.307752
N5	C18	1.345171
N5	C15	1.311982
C6	C7	1.566296
C6	C8	1.549558
C6	C9	1.546302
C7	C10	1.535576
C7	C11	1.532254
C7	C12	1.531493
C8	C13	1.530707
C8	H23	1.090697
C8	H22	1.090377
C9	H24	1.090351
C9	H25	1.087399
C10	H26	1.092303
C10	H28	1.091017
C10	H27	1.090962
C11	H31	1.091959
C11	H29	1.090979
C11	H30	1.090730
C12	H34	1.091556
C12	H33	1.091327
C12	H32	1.091145
C13	C14	1.502450
C13	H35	1.091272
C13	H36	1.091263
C14	C16	1.393666
C14	C17	1.391351
C15	H38	1.077532
C16	C19	1.386048
C16	H39	1.084317
C17	C20	1.387912
C17	H40	1.083314
C18	H41	1.078555
C19	C21	1.386591
C19	H42	1.081365
C20	C21	1.384769
C20	H43	1.081451

Solvation input


CPCM Dielectric	-0.03329551Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1322.72701705	Eh
Nuclear Repulsion	1833.35187802	Eh
Electronic Energy	-3156.07889507	Eh
One Electron Energy	-5448.48694275	Eh
Two Electron Energy	2292.40804768	Eh
Potential Energy	-2640.93401690	Eh
Kinetic Energy	1318.20699985	Eh
Virial Ratio	2.00342891
Dispersion correction	-0.023741783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.52553	38.25259	-3.27293
y	-0.95040	1.47178	0.52138
z	4.08848	-4.07152	0.01696
μ [Debye]			8.42414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72701705	Eh
Final Single Point Energy	-1322.75075883
CPCM Dielectric	-0.03329551	Eh
Nuclear Repulsion	1833.35187802	Eh
Dispersion correction	-0.023741783	Eh

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