tebuconazole_CONF181_octanol

Title:	tebuconazole_CONF181_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206488
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_CONF181_octanol
Cl	4.904226	4.392796	-0.723714
O	-1.343676	-1.224009	1.606068
N	-1.860185	-3.115990	-0.327520
N	-2.773516	-3.672746	-1.127964
N	-2.324840	-5.028614	0.592069
C	-1.485192	-0.675374	0.313481
C	-2.893643	-0.001441	0.163716
C	-0.360726	0.345925	0.023315
C	-1.242476	-1.848512	-0.660445
C	-3.124891	1.001040	1.304506
C	-3.010788	0.752362	-1.164025
C	-4.029133	-1.026322	0.235374
C	1.026003	-0.034807	0.554313
C	2.020195	1.049186	0.245062
C	-1.595113	-3.941772	0.688088
C	2.712181	1.069758	-0.963072
C	2.238659	2.089854	1.143956
C	-3.028953	-4.810189	-0.534990
C	3.598556	2.091408	-1.270399
C	3.120614	3.120775	0.856464
C	3.795067	3.111883	-0.353748
H	-0.622543	1.319034	0.445089
H	-0.292077	0.505215	-1.056560
H	-1.582929	-1.590166	-1.660426
H	-0.169962	-2.029333	-0.737706
H	-2.343793	1.758449	1.388079
H	-3.228657	0.513903	2.276510
H	-4.059864	1.537604	1.132815
H	-4.024500	1.141892	-1.278096
H	-2.823283	0.113620	-2.029500
H	-2.334928	1.606213	-1.227430
H	-4.082977	-1.660141	-0.648697
H	-3.951451	-1.670277	1.112629
H	-4.985650	-0.502858	0.304500
H	1.369118	-0.975436	0.117056
H	0.987777	-0.190780	1.633246
H	-1.363704	-0.514233	2.256960
H	-0.871256	-3.725309	1.455521
H	2.564839	0.272468	-1.682165
H	1.715629	2.099723	2.092957
H	-3.745086	-5.511992	-0.934017
H	4.129940	2.086531	-2.212642
H	3.279322	3.917236	1.571138

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	1.734314
O2	C6	1.411314
O2	H37	0.963246
N3	C9	1.448759
N3	N4	1.335987
N3	C15	1.335529
N4	C18	1.307915
N5	C18	1.346754
N5	C15	1.312611
C6	C7	1.568550
C6	C8	1.546503
C6	C9	1.543922
C7	C10	1.536179
C7	C12	1.531291
C7	C11	1.531286
C8	C13	1.532949
C8	H23	1.093717
C8	H22	1.092421
C9	H25	1.090391
C9	H24	1.087480
C10	H27	1.092182
C10	H28	1.091583
C10	H26	1.091223
C11	H29	1.091951
C11	H30	1.091877
C11	H31	1.090811
C12	H34	1.092574
C12	H33	1.091004
C12	H32	1.089131
C13	C14	1.503029
C13	H35	1.092568
C13	H36	1.090819
C14	C16	1.392428
C14	C17	1.392382
C15	H38	1.076930
C16	C19	1.387040
C16	H39	1.083732
C17	C20	1.386829
C17	H40	1.083633
C18	H41	1.079165
C19	C21	1.385725
C19	H42	1.081765
C20	C21	1.385489
C20	H43	1.081803

Solvation input


CPCM Dielectric	-0.02789351Eh
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	-1322.73719205	Eh
Nuclear Repulsion	1795.58271524	Eh
Electronic Energy	-3118.31990729	Eh
One Electron Energy	-5372.27416181	Eh
Two Electron Energy	2253.95425452	Eh
Potential Energy	-2640.90755477	Eh
Kinetic Energy	1318.17036272	Eh
Virial Ratio	2.00346452
Dispersion correction	-0.022972035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.51240	31.62259	0.11019
y	-7.17605	8.69578	1.51973
z	3.33785	-3.05214	0.28571
μ [Debye]			3.94048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73719205	Eh
Final Single Point Energy	-1322.76016408
CPCM Dielectric	-0.02789351	Eh
Nuclear Repulsion	1795.58271524	Eh
Dispersion correction	-0.022972035	Eh

Report data

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