tebuconazole_CONF31_octanol

Title:	tebuconazole_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206465
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_CONF31_octanol
Cl	5.069751	0.513713	-0.564331
O	-1.510291	0.686257	1.354027
N	-0.654890	-1.903014	0.272354
N	-0.425364	-1.837154	1.585465
N	-0.371464	-3.960461	0.903956
C	-1.847953	0.338447	0.030647
C	-3.348291	-0.125352	-0.025830
C	-1.639636	1.595402	-0.853737
C	-0.849573	-0.707832	-0.525171
C	-3.590554	-1.437566	0.731376
C	-4.239726	0.929410	0.644191
C	-3.819419	-0.318653	-1.470223
C	-0.580130	2.600494	-0.383579
C	0.840119	2.108256	-0.407566
C	-0.614915	-3.174854	-0.121189
C	1.523122	1.999628	-1.617909
C	1.504269	1.724656	0.754339
C	-0.270148	-3.093910	1.925243
C	2.819504	1.512415	-1.678396
C	2.802629	1.237421	0.715930
C	3.448714	1.129149	-0.504391
H	-2.571251	2.154769	-0.936686
H	-1.407663	1.282726	-1.876490
H	-1.154550	-1.036270	-1.516853
H	0.125531	-0.235003	-0.638880
H	-3.210085	-1.410105	1.753467
H	-3.168926	-2.308607	0.230018
H	-4.665543	-1.618459	0.802712
H	-4.011410	1.040682	1.704174
H	-5.286079	0.626006	0.567669
H	-4.167773	1.916887	0.185994
H	-3.242323	-1.076272	-2.004647
H	-4.858237	-0.655485	-1.480312
H	-3.779510	0.601744	-2.054551
H	-0.831877	2.963847	0.612258
H	-0.658178	3.463993	-1.049972
H	-1.180448	-0.098308	1.820227
H	-0.766283	-3.478699	-1.145247
H	1.036589	2.300066	-2.538931
H	1.001506	1.797121	1.709499
H	-0.073715	-3.388548	2.944299
H	3.330230	1.437378	-2.629181
H	3.299656	0.942900	1.630623

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	1.734968
O2	C6	1.409369
O2	H37	0.970403
N3	C9	1.449968
N3	N4	1.334646
N3	C15	1.331935
N4	C18	1.311098
N5	C18	1.343206
N5	C15	1.314294
C6	C7	1.571405
C6	C8	1.550957
C6	C9	1.549321
C7	C11	1.534962
C7	C10	1.534261
C7	C12	1.531535
C8	C13	1.534214
C8	H23	1.094350
C8	H22	1.089807
C9	H25	1.089644
C9	H24	1.088263
C10	H28	1.092434
C10	H26	1.090954
C10	H27	1.089882
C11	H30	1.092137
C11	H31	1.090978
C11	H29	1.089988
C12	H33	1.092108
C12	H32	1.092078
C12	H34	1.090946
C13	C14	1.503323
C13	H36	1.093527
C13	H35	1.089538
C14	C16	1.393995
C14	C17	1.392217
C15	H38	1.078855
C16	C19	1.386233
C16	H39	1.084094
C17	C20	1.387304
C17	H40	1.081828
C18	H41	1.078829
C19	C21	1.386032
C19	H42	1.081880
C20	C21	1.385039
C20	H43	1.081870

Solvation input


CPCM Dielectric	-0.02250698Eh
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	-1322.73499812	Eh
Nuclear Repulsion	1896.15552025	Eh
Electronic Energy	-3218.89051838	Eh
One Electron Energy	-5574.05928820	Eh
Two Electron Energy	2355.16876982	Eh
Potential Energy	-2640.91074738	Eh
Kinetic Energy	1318.17574925	Eh
Virial Ratio	2.00345876
Dispersion correction	-0.025540186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.10357	39.77746	-1.32611
y	4.02274	-3.48250	0.54023
z	-3.06046	1.55970	-1.50076
μ [Debye]			5.27243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73499812	Eh
Final Single Point Energy	-1322.76053831
CPCM Dielectric	-0.02250698	Eh
Nuclear Repulsion	1896.15552025	Eh
Dispersion correction	-0.025540186	Eh

Report data

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