tebuconazole_CONF85_octanol

Title:	tebuconazole_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206436
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_CONF85_octanol
Cl	4.842858	4.546241	-0.596052
O	-1.220993	-1.072626	1.654791
N	-1.886606	-3.147726	-0.335950
N	-1.988796	-3.649837	0.896586
N	-3.134396	-4.910861	-0.544275
C	-1.385711	-0.739622	0.293081
C	-2.814033	-0.116054	0.064966
C	-0.281162	0.286715	-0.038038
C	-1.089532	-1.968140	-0.598716
C	-2.970207	1.164268	0.899056
C	-3.054307	0.238109	-1.405046
C	-3.938594	-1.059161	0.517141
C	1.143938	-0.108832	0.369613
C	2.092176	1.033670	0.137269
C	-2.570515	-3.912110	-1.186021
C	2.171447	2.085462	1.048189
C	2.882748	1.096675	-1.006038
C	-2.751792	-4.702362	0.726888
C	3.010625	3.167108	0.832353
C	3.731374	2.169610	-1.240557
C	3.786452	3.199363	-0.316216
H	-0.510367	1.225967	0.466139
H	-0.294410	0.509680	-1.107842
H	-1.218850	-1.720002	-1.650222
H	-0.046951	-2.258884	-0.469118
H	-2.749508	0.993789	1.953590
H	-4.001616	1.516952	0.836194
H	-2.343332	1.986068	0.552866
H	-2.311345	0.932660	-1.800125
H	-4.027360	0.722105	-1.513976
H	-3.069901	-0.638245	-2.056270
H	-4.893161	-0.532710	0.451430
H	-4.042514	-1.947362	-0.103993
H	-3.828016	-1.375192	1.555136
H	1.494689	-0.976144	-0.192759
H	1.159725	-0.389460	1.423460
H	-1.567105	-1.964004	1.813503
H	-2.630924	-3.709187	-2.243817
H	1.570193	2.063106	1.949801
H	2.844623	0.292824	-1.731756
H	-3.034772	-5.340491	1.549439
H	3.058873	3.971811	1.553840
H	4.341512	2.196508	-2.133490

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	1.734469
O2	C6	1.411481
O2	H37	0.969298
N3	C9	1.447686
N3	N4	1.334805
N3	C15	1.332154
N4	C18	1.311018
N5	C18	1.343768
N5	C15	1.314269
C6	C7	1.575112
C6	C9	1.546700
C6	C8	1.543708
C7	C10	1.536008
C7	C12	1.535757
C7	C11	1.531045
C8	C13	1.534127
C8	H23	1.092872
C8	H22	1.090378
C9	H25	1.090093
C9	H24	1.088099
C10	H27	1.091853
C10	H26	1.090786
C10	H28	1.090034
C11	H30	1.092223
C11	H31	1.091940
C11	H29	1.091092
C12	H32	1.092093
C12	H34	1.090659
C12	H33	1.088810
C13	C14	1.502814
C13	H35	1.091567
C13	H36	1.090685
C14	C16	1.393673
C14	C17	1.391447
C15	H38	1.078777
C16	C19	1.385916
C16	H39	1.083933
C17	C20	1.387932
C17	H40	1.083650
C18	H41	1.078831
C19	C21	1.386419
C19	H42	1.081859
C20	C21	1.384858
C20	H43	1.081814

Solvation input


CPCM Dielectric	-0.02546932Eh
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	-1322.73923986	Eh
Nuclear Repulsion	1799.29298353	Eh
Electronic Energy	-3122.03222338	Eh
One Electron Energy	-5379.99425552	Eh
Two Electron Energy	2257.96203213	Eh
Potential Energy	-2640.90687102	Eh
Kinetic Energy	1318.16763116	Eh
Virial Ratio	2.00346815
Dispersion correction	-0.023114678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.24436	30.80859	-0.43577
y	-10.19595	10.04484	-0.15111
z	0.36942	-1.57593	-1.20651
μ [Debye]			3.28316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73923986	Eh
Final Single Point Energy	-1322.76235454
CPCM Dielectric	-0.02546932	Eh
Nuclear Repulsion	1799.29298353	Eh
Dispersion correction	-0.023114678	Eh

Report data

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