tebuconazole_CONF22_octanol

Title:	tebuconazole_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433640
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_CONF22_octanol
Cl	3.806396	3.887499	0.873300
O	-0.741769	-0.289963	1.089388
N	-1.339898	-2.962680	0.000013
N	-0.294810	-3.111260	0.820541
N	-0.251330	-4.673273	-0.775319
C	-1.668628	-0.494815	0.047687
C	-2.772093	0.599022	0.232381
C	-1.001660	-0.386851	-1.352467
C	-2.298075	-1.895035	0.204467
C	-3.505908	0.426340	1.568264
C	-2.130801	1.992341	0.236850
C	-3.807886	0.546362	-0.894135
C	0.512445	-0.614407	-1.419175
C	1.340392	0.503184	-0.842989
C	-1.299734	-3.898855	-0.946606
C	1.270090	1.786917	-1.377657
C	2.211732	0.289416	0.220175
C	0.331186	-4.147511	0.315714
C	2.021546	2.831248	-0.860623
C	2.976044	1.317407	0.751680
C	2.867585	2.587180	0.208853
H	-1.199554	0.593198	-1.787880
H	-1.481465	-1.090532	-2.038312
H	-2.717060	-2.023933	1.201971
H	-3.098938	-2.051192	-0.515873
H	-4.178548	1.271789	1.729989
H	-2.818164	0.392785	2.413588
H	-4.127415	-0.470841	1.601817
H	-1.392918	2.106792	1.030093
H	-2.903640	2.748093	0.396227
H	-1.640928	2.239223	-0.706287
H	-4.546319	1.338324	-0.753453
H	-3.368139	0.696449	-1.881064
H	-4.361451	-0.394139	-0.917695
H	0.767557	-0.720393	-2.477574
H	0.803611	-1.558480	-0.956791
H	-0.236995	-1.101630	1.238151
H	-2.046130	-3.982962	-1.720966
H	0.616795	1.988352	-2.218779
H	2.301676	-0.700137	0.652892
H	1.237587	-4.534470	0.754836
H	1.945790	3.820958	-1.290870
H	3.641889	1.126312	1.582795

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	1.735997
O2	H37	0.967332
O2	C6	1.409316
N3	C9	1.449058
N3	C15	1.331963
N3	N4	1.336993
N4	C18	1.311693
N5	C18	1.343914
N5	C15	1.314615
C6	C9	1.543178
C6	C7	1.564681
C6	C8	1.554649
C7	C11	1.533823
C7	C12	1.531234
C7	C10	1.533912
C8	H22	1.090524
C8	C13	1.532562
C8	H23	1.093510
C9	H24	1.089577
C9	H25	1.088419
C10	H27	1.090271
C10	H26	1.092421
C10	H28	1.091939
C11	H30	1.092631
C11	H29	1.089406
C11	H31	1.091070
C12	H33	1.090840
C12	H32	1.091915
C12	H34	1.091573
C13	H35	1.093857
C13	H36	1.090803
C13	C14	1.505489
C14	C16	1.392402
C14	C17	1.391132
C15	H38	1.078802
C16	H39	1.083908
C16	C19	1.386592
C17	C20	1.386880
C17	H40	1.083766
C18	H41	1.078948
C19	C21	1.385327
C19	H42	1.081840
C20	C21	1.385189
C20	H43	1.081951

Solvation input


CPCM Dielectric	-0.02538453Eh
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	-1322.73634310	Eh
Nuclear Repulsion	1886.88077982	Eh
Electronic Energy	-3209.61712291	Eh
One Electron Energy	-5555.62589867	Eh
Two Electron Energy	2346.00877576	Eh
Potential Energy	-2640.90951722	Eh
Kinetic Energy	1318.17317412	Eh
Virial Ratio	2.00346174
Dispersion correction	-0.025583198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.66290	30.52882	-2.13407
y	-5.54734	4.93453	-0.61282
z	-5.36675	4.27703	-1.08972
μ [Debye]			6.28668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.7363431	Eh
Final Single Point Energy	-1322.7619263
CPCM Dielectric	-0.02538453	Eh
Nuclear Repulsion	1886.88077982	Eh
Dispersion correction	-0.025583198	Eh

Report data

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