tebuconazole_CONF34_octanol

Title:	tebuconazole_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206462
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_CONF34_octanol
Cl	5.069932	2.462290	-1.769496
O	-2.522206	-0.122717	1.816192
N	-1.280869	-2.473490	0.685593
N	-0.239702	-2.767977	-0.096093
N	0.134534	-3.470711	1.995200
C	-2.403517	-0.255550	0.413133
C	-3.634925	0.408959	-0.298644
C	-1.072861	0.346420	-0.108365
C	-2.439172	-1.772577	0.178948
C	-4.936817	-0.323812	0.047045
C	-3.789448	1.861323	0.171216
C	-3.468759	0.409553	-1.821577
C	0.061788	0.459443	0.917080
C	1.320275	0.958193	0.262483
C	-1.044562	-2.896585	1.928993
C	1.479084	2.308792	-0.041515
C	2.347528	0.085394	-0.082817
C	0.583762	-3.365282	0.729728
C	2.622972	2.779813	-0.667337
C	3.502732	0.536371	-0.705053
C	3.629724	1.884669	-0.994068
H	-1.247869	1.349652	-0.502425
H	-0.724930	-0.237675	-0.963466
H	-3.312196	-2.205477	0.665287
H	-2.506427	-2.003699	-0.881745
H	-5.792595	0.254600	-0.307330
H	-5.060154	-0.456524	1.123125
H	-5.008975	-1.304666	-0.426011
H	-2.889302	2.462110	0.025991
H	-4.077466	1.933648	1.221980
H	-4.582786	2.348029	-0.398932
H	-4.366480	0.818565	-2.289820
H	-2.630532	1.022442	-2.154988
H	-3.328943	-0.591674	-2.232773
H	0.263934	-0.492509	1.407083
H	-0.220387	1.156329	1.709818
H	-2.432666	0.803477	2.062898
H	-1.748819	-2.775789	2.736592
H	0.700365	3.016056	0.219762
H	2.254427	-0.970193	0.140430
H	1.539823	-3.745478	0.403827
H	2.727268	3.833170	-0.890472
H	4.291171	-0.159923	-0.957594

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	1.734685
O2	C6	1.414322
O2	H37	0.962661
N3	C9	1.445557
N3	N4	1.334835
N3	C15	1.334501
N4	C18	1.310285
N5	C18	1.346975
N5	C15	1.313115
C6	C7	1.569893
C6	C8	1.550798
C6	C9	1.535410
C7	C11	1.534277
C7	C10	1.533420
C7	C12	1.531971
C8	C13	1.533538
C8	H23	1.092438
C8	H22	1.091964
C9	H24	1.089082
C9	H25	1.087663
C10	H26	1.092016
C10	H28	1.091358
C10	H27	1.091225
C11	H29	1.091924
C11	H30	1.091920
C11	H31	1.091484
C12	H32	1.091991
C12	H34	1.091369
C12	H33	1.090605
C13	C14	1.503675
C13	H36	1.092569
C13	H35	1.089577
C14	C16	1.393468
C14	C17	1.391495
C15	H38	1.078325
C16	C19	1.386360
C16	H39	1.083924
C17	C20	1.387463
C17	H40	1.082945
C18	H41	1.079265
C19	C21	1.386213
C19	H42	1.081771
C20	C21	1.384761
C20	H43	1.081776

Solvation input


CPCM Dielectric	-0.02640206Eh
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	-1322.73910335	Eh
Nuclear Repulsion	1844.60646072	Eh
Electronic Energy	-3167.34556407	Eh
One Electron Energy	-5470.84247639	Eh
Two Electron Energy	2303.49691232	Eh
Potential Energy	-2640.90394884	Eh
Kinetic Energy	1318.16484549	Eh
Virial Ratio	2.00347017
Dispersion correction	-0.024270420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.30127	39.82856	-2.47271
y	-0.08630	1.19280	1.10650
z	2.05816	-2.17075	-0.11259
μ [Debye]			6.89165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73910335	Eh
Final Single Point Energy	-1322.76337377
CPCM Dielectric	-0.02640206	Eh
Nuclear Repulsion	1844.60646072	Eh
Dispersion correction	-0.024270420	Eh

Report data

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