tebuconazole_CONF49_octanol

Title:	tebuconazole_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433631
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF49_octanol
Cl	5.370820	2.279170	0.112986
O	-2.637400	-0.804453	1.783193
N	-1.195753	-2.505832	-0.172531
N	-0.960498	-2.966888	1.058975
N	0.620154	-3.683626	-0.346157
C	-2.371700	-0.398260	0.453161
C	-3.581571	0.509697	0.042031
C	-1.001043	0.313300	0.473456
C	-2.321528	-1.641422	-0.461800
C	-3.472513	1.879286	0.719473
C	-3.678105	0.724622	-1.473751
C	-4.906266	-0.125953	0.490366
C	-0.395178	0.819832	-0.839287
C	1.047543	1.194521	-0.639467
C	-0.245496	-2.941849	-0.999466
C	1.414599	2.502661	-0.338844
C	2.049957	0.228909	-0.699052
C	0.139040	-3.664868	0.908867
C	2.738570	2.846187	-0.105558
C	3.378464	0.550867	-0.470055
C	3.712028	1.863109	-0.173475
H	-0.283474	-0.380839	0.922508
H	-1.056631	1.145350	1.178493
H	-3.238732	-2.223556	-0.362856
H	-2.223835	-1.364781	-1.509040
H	-2.652538	2.480993	0.323020
H	-3.338410	1.795430	1.799030
H	-4.390028	2.447455	0.551026
H	-4.452946	1.464528	-1.684499
H	-3.964906	-0.182469	-2.008904
H	-2.759017	1.097459	-1.923245
H	-5.739655	0.459112	0.095126
H	-5.037045	-1.144807	0.120750
H	-5.014061	-0.150058	1.573610
H	-0.942546	1.689413	-1.205455
H	-0.462723	0.061578	-1.623467
H	-2.004271	-1.496012	2.025781
H	-0.226053	-2.703541	-2.051773
H	0.657081	3.275639	-0.285799
H	1.799297	-0.799942	-0.930548
H	0.607424	-4.176467	1.735174
H	3.003232	3.869494	0.124430
H	4.141262	-0.214206	-0.525025

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	1.734000
O2	C6	1.415830
O2	H37	0.968481
N3	C9	1.448534
N3	N4	1.335861
N3	C15	1.333012
N4	C18	1.310989
N5	C18	1.344213
N5	C15	1.313924
C6	C8	1.544484
C6	C9	1.544384
C6	C7	1.567546
C7	C12	1.536188
C7	C11	1.533984
C7	C10	1.531860
C8	C13	1.531973
C8	H22	1.094706
C8	H23	1.092005
C9	H25	1.087560
C9	H24	1.090841
C10	H26	1.091598
C10	H27	1.091081
C10	H28	1.092256
C11	H31	1.088933
C11	H29	1.091904
C11	H30	1.091539
C12	H32	1.092270
C12	H33	1.091688
C12	H34	1.088861
C13	C14	1.503916
C13	H35	1.090808
C13	H36	1.092909
C14	C17	1.393123
C14	C16	1.391522
C15	H38	1.079129
C16	H39	1.083578
C16	C19	1.387563
C17	C20	1.386011
C17	H40	1.083954
C18	H41	1.078842
C19	C21	1.385163
C19	H42	1.081711
C20	C21	1.386075
C20	H43	1.081767

Solvation input


CPCM Dielectric	-0.02541688Eh
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	-1322.73891281	Eh
Nuclear Repulsion	1848.24971914	Eh
Electronic Energy	-3170.98863195	Eh
One Electron Energy	-5477.77356056	Eh
Two Electron Energy	2306.78492860	Eh
Potential Energy	-2640.90749648	Eh
Kinetic Energy	1318.16858367	Eh
Virial Ratio	2.00346718
Dispersion correction	-0.024422381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.43745	40.93656	-1.50089
y	1.48161	-1.09648	0.38513
z	-3.49585	2.04510	-1.45075
μ [Debye]			5.39536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73891281	Eh
Final Single Point Energy	-1322.7633352
CPCM Dielectric	-0.02541688	Eh
Nuclear Repulsion	1848.24971914	Eh
Dispersion correction	-0.024422381	Eh

Report data

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