tebuconazole_CONF161_octanol

Title:	tebuconazole_CONF161_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206497
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_CONF161_octanol
Cl	4.931496	4.295773	-0.759964
O	-1.327887	-1.171209	1.555993
N	-1.816226	-3.070235	-0.395761
N	-2.890361	-3.674839	-0.910800
N	-1.858280	-5.032941	0.534889
C	-1.568399	-0.628502	0.276857
C	-2.972290	0.066948	0.235882
C	-0.443274	0.387612	0.013522
C	-1.405920	-1.743394	-0.802307
C	-3.131243	1.024755	1.424298
C	-3.154967	0.871068	-1.053897
C	-4.111203	-0.956896	0.317538
C	0.948950	-0.048246	0.484686
C	1.964978	1.015903	0.178276
C	-1.206710	-3.897065	0.459161
C	2.650185	1.035389	-1.033437
C	2.213765	2.039458	1.089420
C	-2.880432	-4.842075	-0.321142
C	3.561842	2.037839	-1.331675
C	3.120005	3.051488	0.810737
C	3.789227	3.040412	-0.402617
H	-0.676115	1.339421	0.494488
H	-0.403666	0.597504	-1.059132
H	-1.955619	-1.504709	-1.709919
H	-0.357309	-1.813189	-1.092310
H	-3.075064	0.515960	2.388321
H	-4.111395	1.504549	1.375300
H	-2.389666	1.825614	1.430502
H	-2.453219	1.702400	-1.134110
H	-4.158820	1.299950	-1.082124
H	-3.052149	0.260593	-1.953464
H	-4.168617	-1.600148	-0.559316
H	-4.054528	-1.603538	1.198571
H	-5.065833	-0.431988	0.391089
H	1.249268	-0.985758	0.009186
H	0.935494	-0.233930	1.558788
H	-2.109563	-1.641711	1.862260
H	-0.299444	-3.643107	0.983582
H	2.478677	0.251950	-1.762437
H	1.695828	2.049612	2.041333
H	-3.635965	-5.586348	-0.520858
H	4.088901	2.031685	-2.276455
H	3.301974	3.834783	1.534585

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	1.734476
O2	C6	1.410165
O2	H37	0.962387
N3	C9	1.447114
N3	C15	1.336432
N3	N4	1.335881
N4	C18	1.307760
N5	C18	1.346853
N5	C15	1.311675
C6	C7	1.567239
C6	C9	1.560121
C6	C8	1.538746
C7	C10	1.534599
C7	C12	1.533639
C7	C11	1.530853
C8	C13	1.533054
C8	H23	1.093714
C8	H22	1.091551
C9	H25	1.090210
C9	H24	1.087612
C10	H27	1.092383
C10	H26	1.091498
C10	H28	1.091490
C11	H31	1.092004
C11	H30	1.091997
C11	H29	1.090870
C12	H33	1.094339
C12	H34	1.091905
C12	H32	1.089010
C13	C14	1.502868
C13	H35	1.093261
C13	H36	1.090117
C14	C17	1.392747
C14	C16	1.392170
C15	H38	1.078260
C16	C19	1.387433
C16	H39	1.083805
C17	C20	1.386773
C17	H40	1.083744
C18	H41	1.079194
C19	C21	1.385643
C19	H42	1.081868
C20	C21	1.385716
C20	H43	1.081952

Solvation input


CPCM Dielectric	-0.02574122Eh
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	-1322.73643028	Eh
Nuclear Repulsion	1797.48893925	Eh
Electronic Energy	-3120.22536953	Eh
One Electron Energy	-5376.07203220	Eh
Two Electron Energy	2255.84666267	Eh
Potential Energy	-2640.90271642	Eh
Kinetic Energy	1318.16628614	Eh
Virial Ratio	2.00346705
Dispersion correction	-0.023048387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.25148	32.59794	-0.65355
y	-7.32810	8.07361	0.74551
z	3.43861	-3.64066	-0.20205
μ [Debye]			2.57178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73643028	Eh
Final Single Point Energy	-1322.75947867
CPCM Dielectric	-0.02574122	Eh
Nuclear Repulsion	1797.48893925	Eh
Dispersion correction	-0.023048387	Eh

Report data

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