tebuconazole_CONF201_octanol

Title:	tebuconazole_CONF201_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433642
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_CONF201_octanol
Cl	5.051828	2.989151	-1.261197
O	-2.147618	-0.826779	1.686421
N	-1.427582	-2.840807	-0.116675
N	-0.311180	-3.008408	-0.831542
N	-0.299452	-4.357741	0.952617
C	-2.220069	-0.524216	0.309229
C	-3.413398	0.453408	0.032864
C	-0.860666	0.099136	-0.101762
C	-2.417899	-1.847493	-0.467822
C	-4.728253	-0.082661	0.618303
C	-3.144197	1.809258	0.693983
C	-3.621275	0.663267	-1.470106
C	0.069999	0.506279	1.044526
C	1.322952	1.130479	0.496616
C	-1.403918	-3.649485	0.944201
C	2.331514	0.337632	-0.047979
C	1.495262	2.511233	0.479854
C	0.333960	-3.922863	-0.153059
C	3.477709	0.897436	-0.590200
C	2.635848	3.092343	-0.056450
C	3.619892	2.276619	-0.589038
H	-1.034058	0.972884	-0.731051
H	-0.311565	-0.593954	-0.741500
H	-3.398147	-2.280991	-0.267184
H	-2.345826	-1.692516	-1.542262
H	-4.725564	-0.118271	1.710424
H	-4.997652	-1.073398	0.248530
H	-5.547930	0.583233	0.342906
H	-2.297436	2.335771	0.251596
H	-2.958777	1.711881	1.764497
H	-4.013738	2.458867	0.574085
H	-2.712313	0.978620	-1.984907
H	-3.991157	-0.233496	-1.970303
H	-4.366206	1.443993	-1.635593
H	0.333727	-0.368997	1.640866
H	-0.423363	1.209740	1.717445
H	-3.004346	-1.147625	1.988553
H	-2.204378	-3.703414	1.664349
H	2.225975	-0.741516	-0.049868
H	0.729850	3.154560	0.897409
H	1.293397	-4.297960	-0.474452
H	4.250279	0.263640	-1.004353
H	2.750779	4.168017	-0.055197

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	1.734918
O2	C6	1.411896
O2	H37	0.963436
N3	C15	1.334158
N3	C9	1.445927
N3	N4	1.336218
N4	C18	1.308729
N5	C15	1.312076
N5	C18	1.346421
C6	C9	1.547258
C6	C7	1.567214
C6	C8	1.550954
C7	C12	1.531722
C7	C11	1.532278
C7	C10	1.535888
C8	C13	1.531626
C8	H23	1.091398
C8	H22	1.090644
C9	H25	1.087949
C9	H24	1.090441
C10	H26	1.092705
C10	H28	1.091388
C10	H27	1.091269
C11	H30	1.090808
C11	H31	1.092002
C11	H29	1.090837
C12	H34	1.091715
C12	H32	1.091183
C12	H33	1.091418
C13	C14	1.503237
C13	H36	1.091368
C13	H35	1.091459
C14	C17	1.391565
C14	C16	1.393696
C15	H38	1.078081
C16	H39	1.084298
C16	C19	1.386055
C17	H40	1.083548
C17	C20	1.387893
C18	H41	1.079125
C19	C21	1.386493
C19	H42	1.081704
C20	H43	1.081797
C20	C21	1.384701

Solvation input


CPCM Dielectric	-0.02888473Eh
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	-1322.73691762	Eh
Nuclear Repulsion	1829.57943960	Eh
Electronic Energy	-3152.31635722	Eh
One Electron Energy	-5440.93349305	Eh
Two Electron Energy	2288.61713583	Eh
Potential Energy	-2640.91127329	Eh
Kinetic Energy	1318.17435566	Eh
Virial Ratio	2.00346127
Dispersion correction	-0.023624449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.35090	38.20490	-3.14600
y	-1.10538	1.63557	0.53019
z	4.01587	-3.97734	0.03854
μ [Debye]			8.10985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73691762	Eh
Final Single Point Energy	-1322.76054207
CPCM Dielectric	-0.02888473	Eh
Nuclear Repulsion	1829.5794396	Eh
Dispersion correction	-0.023624449	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License