tebuconazole_CONF36_octanol

Title:	tebuconazole_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206460
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_CONF36_octanol
Cl	5.065530	2.910552	-0.795586
O	-2.489203	-0.833189	1.689951
N	-1.300160	-2.514132	-0.337999
N	-0.286811	-2.466028	-1.205493
N	0.147897	-3.944729	0.416759
C	-2.406874	-0.380968	0.352153
C	-3.649009	0.515052	0.008917
C	-1.083797	0.381939	0.087446
C	-2.464744	-1.669982	-0.480714
C	-3.783248	1.638963	1.044622
C	-3.515779	1.150026	-1.378960
C	-4.947485	-0.300096	0.046246
C	0.081094	0.060215	1.031910
C	1.333764	0.765787	0.591374
C	-1.027848	-3.398277	0.624000
C	2.368842	0.073916	-0.029263
C	1.480379	2.140060	0.770729
C	0.557580	-3.339548	-0.715128
C	3.519339	0.721323	-0.456678
C	2.618643	2.807405	0.346395
C	3.632986	2.087921	-0.266260
H	-1.256781	1.458392	0.150387
H	-0.767246	0.204117	-0.942831
H	-3.329145	-2.264850	-0.188719
H	-2.562789	-1.447739	-1.540885
H	-2.877121	2.238505	1.152871
H	-4.060940	1.266537	2.032606
H	-4.575767	2.325237	0.741142
H	-2.691026	1.860832	-1.440345
H	-4.427346	1.700194	-1.621330
H	-3.375229	0.412479	-2.171160
H	-5.041203	-0.884310	0.962985
H	-5.807575	0.370975	0.002232
H	-5.042987	-0.981417	-0.800869
H	0.275307	-1.009987	1.090393
H	-0.163949	0.380807	2.047356
H	-2.381336	-0.088414	2.290315
H	-1.704472	-3.612632	1.435478
H	2.285505	-0.995167	-0.179489
H	0.695888	2.708196	1.256982
H	1.500353	-3.551635	-1.195524
H	4.314347	0.161392	-0.930512
H	2.712739	3.874374	0.497310

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	1.734673
O2	C6	1.414562
O2	H37	0.962685
N3	C9	1.445411
N3	N4	1.334817
N3	C15	1.334657
N4	C18	1.310149
N5	C18	1.347313
N5	C15	1.312987
C6	C7	1.569574
C6	C8	1.550042
C6	C9	1.535765
C7	C10	1.534236
C7	C12	1.533590
C7	C11	1.532039
C8	C13	1.533783
C8	H23	1.092381
C8	H22	1.092079
C9	H24	1.089182
C9	H25	1.087643
C10	H26	1.091895
C10	H27	1.091754
C10	H28	1.091402
C11	H30	1.091963
C11	H31	1.091472
C11	H29	1.090519
C12	H33	1.091800
C12	H34	1.091294
C12	H32	1.091100
C13	C14	1.503691
C13	H36	1.092683
C13	H35	1.089253
C14	C17	1.393661
C14	C16	1.391137
C15	H38	1.078084
C16	C19	1.387610
C16	H39	1.082798
C17	C20	1.386021
C17	H40	1.083811
C18	H41	1.079158
C19	C21	1.384473
C19	H42	1.081702
C20	C21	1.386324
C20	H43	1.081690

Solvation input


CPCM Dielectric	-0.02646863Eh
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	-1322.73894930	Eh
Nuclear Repulsion	1845.85814818	Eh
Electronic Energy	-3168.59709748	Eh
One Electron Energy	-5473.34308910	Eh
Two Electron Energy	2304.74599162	Eh
Potential Energy	-2640.90776785	Eh
Kinetic Energy	1318.16881854	Eh
Virial Ratio	2.00346703
Dispersion correction	-0.024314771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.35003	39.88351	-2.46653
y	-0.60498	1.67443	1.06945
z	3.27881	-2.84331	0.43551
μ [Debye]			6.92244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.7389493	Eh
Final Single Point Energy	-1322.76326407
CPCM Dielectric	-0.02646863	Eh
Nuclear Repulsion	1845.85814818	Eh
Dispersion correction	-0.024314771	Eh

Report data

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