tebuconazole_CONF30_octanol

Title:	tebuconazole_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206466
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_CONF30_octanol
Cl	5.099533	2.526278	-1.621815
O	-2.536439	-0.170288	1.767892
N	-1.312557	-2.503893	0.601665
N	-0.257482	-2.804505	-0.159520
N	0.047432	-3.557933	1.924732
C	-2.394541	-0.261253	0.364076
C	-3.605397	0.440685	-0.347314
C	-1.048332	0.340232	-0.114275
C	-2.443619	-1.770446	0.080826
C	-3.416419	0.479430	-1.866891
C	-4.923010	-0.281224	-0.039298
C	-3.745989	1.882232	0.159461
C	0.076856	0.389270	0.926758
C	1.339713	0.920973	0.308494
C	-1.116800	-2.957054	1.841371
C	1.603148	2.287891	0.281330
C	2.261921	0.063549	-0.285621
C	0.532803	-3.434327	0.674538
C	2.751828	2.791150	-0.311393
C	3.418370	0.545313	-0.879823
C	3.653742	1.910849	-0.886724
H	-1.199812	1.363173	-0.465012
H	-0.700214	-0.212360	-0.990303
H	-3.338074	-2.204905	0.524982
H	-2.479518	-1.966641	-0.988216
H	-2.563145	1.086707	-2.171117
H	-4.299962	0.915622	-2.337640
H	-3.287084	-0.512679	-2.302852
H	-5.764925	0.325279	-0.376635
H	-5.056839	-0.452673	1.029528
H	-5.008765	-1.241281	-0.549571
H	-4.525263	2.394409	-0.407015
H	-4.046818	1.930087	1.208013
H	-2.836491	2.473923	0.042177
H	0.272282	-0.591303	1.360107
H	-0.207828	1.039122	1.757067
H	-2.438268	0.746776	2.043822
H	-1.838426	-2.838853	2.633780
H	0.904342	2.980843	0.735379
H	2.078455	-1.003972	-0.285924
H	1.489692	-3.826012	0.365392
H	2.939703	3.856438	-0.317988
H	4.126096	-0.139406	-1.327698

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	1.734769
O2	C6	1.413899
O2	H37	0.962695
N3	C9	1.445171
N3	N4	1.335273
N3	C15	1.334371
N4	C18	1.310297
N5	C18	1.346792
N5	C15	1.312799
C6	C7	1.570021
C6	C8	1.550123
C6	C9	1.536328
C7	C12	1.534485
C7	C11	1.533666
C7	C10	1.531773
C8	C13	1.533689
C8	H23	1.092689
C8	H22	1.091957
C9	H24	1.089073
C9	H25	1.087489
C10	H27	1.092024
C10	H28	1.091361
C10	H26	1.090603
C11	H29	1.091083
C11	H30	1.090731
C11	H31	1.090615
C12	H33	1.091902
C12	H34	1.091348
C12	H32	1.091095
C13	C14	1.503252
C13	H36	1.092138
C13	H35	1.089728
C14	C17	1.392342
C14	C16	1.392336
C15	H38	1.078252
C16	C19	1.387103
C16	H39	1.083823
C17	C20	1.386559
C17	H40	1.083172
C18	H41	1.079178
C19	C21	1.385419
C19	H42	1.081748
C20	C21	1.385690
C20	H43	1.081808

Solvation input


CPCM Dielectric	-0.02619117Eh
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	-1322.73951493	Eh
Nuclear Repulsion	1843.72944055	Eh
Electronic Energy	-3166.46895548	Eh
One Electron Energy	-5469.07244285	Eh
Two Electron Energy	2302.60348736	Eh
Potential Energy	-2640.91210763	Eh
Kinetic Energy	1318.17259269	Eh
Virial Ratio	2.00346459
Dispersion correction	-0.024217901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.08803	39.64621	-2.44183
y	-0.01476	1.14021	1.12544
z	1.32275	-1.45775	-0.13501
μ [Debye]			6.84276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73951493	Eh
Final Single Point Energy	-1322.76373283
CPCM Dielectric	-0.02619117	Eh
Nuclear Repulsion	1843.72944055	Eh
Dispersion correction	-0.024217901	Eh

Report data

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