tebuconazole_CONF186_octanol

Title:	tebuconazole_CONF186_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206486
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_CONF186_octanol
Cl	5.333708	2.467501	-0.162140
O	-2.460229	-0.708038	1.856701
N	-1.230749	-2.612061	0.126897
N	-0.063170	-2.701821	-0.516404
N	-0.075774	-4.059193	1.261551
C	-2.317084	-0.394599	0.481243
C	-3.530464	0.478515	-0.003082
C	-0.952793	0.314604	0.445610
C	-2.269715	-1.712680	-0.320968
C	-4.853750	-0.095859	0.528828
C	-3.405862	1.907828	0.529467
C	-3.653023	0.524005	-1.531812
C	-0.399676	0.778494	-0.903178
C	1.032234	1.213189	-0.756553
C	-1.221886	-3.423571	1.185625
C	1.359025	2.539123	-0.489483
C	2.066410	0.283301	-0.835665
C	0.595298	-3.579661	0.197649
C	2.676392	2.935049	-0.305395
C	3.388698	0.658490	-0.656160
C	3.682378	1.986755	-0.389800
H	-0.223257	-0.364595	0.895229
H	-0.993592	1.173344	1.120115
H	-3.222304	-2.240095	-0.244695
H	-2.091542	-1.538854	-1.379163
H	-5.689865	0.445310	0.082543
H	-4.965218	0.016161	1.609438
H	-5.000509	-1.148828	0.277119
H	-2.584555	2.459391	0.069098
H	-3.261223	1.930033	1.611041
H	-4.319808	2.465864	0.314306
H	-2.739877	0.837751	-2.034448
H	-3.949559	-0.437346	-1.954843
H	-4.429444	1.238859	-1.811761
H	-0.986910	1.610254	-1.295349
H	-0.454951	-0.023053	-1.642111
H	-3.312905	-1.129742	2.007443
H	-2.060319	-3.533060	1.854257
H	0.576041	3.285537	-0.424412
H	1.835633	-0.755371	-1.040477
H	1.596709	-3.886980	-0.061936
H	2.909873	3.971158	-0.100201
H	4.177762	-0.078375	-0.724724

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	1.734888
O2	C6	1.417963
O2	H37	0.963127
N3	C9	1.445310
N3	N4	1.336089
N3	C15	1.333991
N4	C18	1.309219
N5	C18	1.346171
N5	C15	1.312765
C6	C7	1.571366
C6	C9	1.543737
C6	C8	1.538027
C7	C10	1.537504
C7	C12	1.534309
C7	C11	1.530382
C8	C13	1.529824
C8	H22	1.093477
C8	H23	1.092729
C9	H24	1.091517
C9	H25	1.087078
C10	H28	1.092538
C10	H27	1.092104
C10	H26	1.091386
C11	H31	1.092243
C11	H30	1.091428
C11	H29	1.091195
C12	H34	1.091887
C12	H33	1.091368
C12	H32	1.088538
C13	C14	1.503604
C13	H36	1.091584
C13	H35	1.091085
C14	C17	1.393008
C14	C16	1.391481
C15	H38	1.077973
C16	C19	1.387841
C16	H39	1.083712
C17	C20	1.386158
C17	H40	1.083534
C18	H41	1.079191
C19	C21	1.385061
C19	H42	1.081730
C20	C21	1.386176
C20	H43	1.081801

Solvation input


CPCM Dielectric	-0.02903382Eh
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	-1322.73856286	Eh
Nuclear Repulsion	1841.29694883	Eh
Electronic Energy	-3164.03551169	Eh
One Electron Energy	-5464.27210331	Eh
Two Electron Energy	2300.23659162	Eh
Potential Energy	-2640.91230263	Eh
Kinetic Energy	1318.17373976	Eh
Virial Ratio	2.00346299
Dispersion correction	-0.024263905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.80120	40.57700	-3.22420
y	0.51957	-0.03207	0.48750
z	-2.40581	1.67335	-0.73246
μ [Debye]			8.49495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73856286	Eh
Final Single Point Energy	-1322.76282677
CPCM Dielectric	-0.02903382	Eh
Nuclear Repulsion	1841.29694883	Eh
Dispersion correction	-0.024263905	Eh

Report data

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