tebuconazole_CONF66_octanol

Title:	tebuconazole_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206446
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_CONF66_octanol
Cl	5.294407	2.664343	0.280341
O	-2.506167	-0.983952	1.794772
N	-1.307960	-2.559718	-0.418861
N	-0.965790	-3.091743	0.757785
N	0.302900	-3.944099	-0.868619
C	-2.297125	-0.456841	0.496420
C	-3.472458	0.556364	0.278944
C	-0.889299	0.187779	0.475670
C	-2.396967	-1.606223	-0.527887
C	-3.313824	1.386920	-0.996791
C	-4.817132	-0.180673	0.195314
C	-3.556191	1.531911	1.459868
C	-0.200880	0.481736	-0.864474
C	1.178603	1.028162	-0.620501
C	-0.546497	-3.082068	-1.379819
C	2.260629	0.174204	-0.421928
C	1.399546	2.399599	-0.532401
C	0.006248	-3.911762	0.441953
C	3.527263	0.665856	-0.145168
C	2.658700	2.912265	-0.256759
C	3.714761	2.036588	-0.063847
H	-0.223645	-0.475424	1.036693
H	-0.918688	1.110245	1.060400
H	-3.327899	-2.153596	-0.383001
H	-2.391057	-1.239481	-1.553251
H	-2.510154	2.119561	-0.920509
H	-4.230959	1.952135	-1.175858
H	-3.139511	0.783725	-1.890008
H	-5.633138	0.544620	0.216538
H	-4.968974	-0.863066	1.032120
H	-4.933737	-0.746962	-0.730718
H	-4.338816	2.268280	1.264784
H	-3.807261	1.035444	2.396192
H	-2.632497	2.092225	1.613745
H	-0.767302	1.193999	-1.461251
H	-0.116555	-0.422317	-1.469039
H	-1.920879	-1.748482	1.907194
H	-0.643249	-2.810124	-2.419665
H	2.122410	-0.899058	-0.487222
H	0.576699	3.088369	-0.684109
H	0.516656	-4.503769	1.185439
H	4.355141	-0.014520	0.002895
H	2.809885	3.981654	-0.195366

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	1.734308
O2	C6	1.416779
O2	H37	0.969385
N3	C9	1.451543
N3	N4	1.335899
N3	C15	1.332710
N4	C18	1.310358
N5	C18	1.344116
N5	C15	1.313734
C6	C7	1.566936
C6	C8	1.548528
C6	C9	1.542807
C7	C11	1.535697
C7	C12	1.534042
C7	C10	1.530519
C8	C13	1.535030
C8	H22	1.094386
C8	H23	1.092573
C9	H24	1.089607
C9	H25	1.088993
C10	H27	1.092094
C10	H28	1.091818
C10	H26	1.090168
C11	H29	1.091955
C11	H31	1.091703
C11	H30	1.090395
C12	H32	1.092153
C12	H34	1.091256
C12	H33	1.089136
C13	C14	1.503688
C13	H36	1.090835
C13	H35	1.088253
C14	C16	1.392643
C14	C17	1.391911
C15	H38	1.079164
C16	C19	1.386607
C16	H39	1.084094
C17	C20	1.387182
C17	H40	1.083742
C18	H41	1.078777
C19	C21	1.385884
C19	H42	1.081765
C20	C21	1.385384
C20	H43	1.081767

Solvation input


CPCM Dielectric	-0.02542857Eh
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	-1322.73852920	Eh
Nuclear Repulsion	1840.81315288	Eh
Electronic Energy	-3163.55168208	Eh
One Electron Energy	-5462.94530791	Eh
Two Electron Energy	2299.39362583	Eh
Potential Energy	-2640.90792314	Eh
Kinetic Energy	1318.16939393	Eh
Virial Ratio	2.00346627
Dispersion correction	-0.024017141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.20627	39.65510	-1.55116
y	0.49940	-0.14888	0.35052
z	-1.90457	0.50178	-1.40279
μ [Debye]			5.39004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.7385292	Eh
Final Single Point Energy	-1322.76254634
CPCM Dielectric	-0.02542857	Eh
Nuclear Repulsion	1840.81315288	Eh
Dispersion correction	-0.024017141	Eh

Report data

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