tebuconazole_CONF17_octanol

Title:	tebuconazole_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466818
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C16H23ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tebuconazole_CONF17_octanol
Cl	4.669551	-1.717520	-1.505639
O	-1.183564	0.032338	-1.050128
N	-0.694886	2.011599	0.697717
N	-0.141709	2.376806	1.867576
N	1.118099	2.978797	0.205144
C	-2.097818	0.007756	0.022791
C	-3.567007	-0.197958	-0.511962
C	-1.725018	-1.091401	1.030049
C	-2.025525	1.413477	0.660089
C	-3.805467	-1.658379	-0.916197
C	-4.609127	0.172872	0.549893
C	-3.812314	0.661123	-1.758910
C	-0.370810	-1.018432	1.738661
C	0.865059	-1.175940	0.890438
C	0.056429	2.378461	-0.316519
C	0.956593	-2.143555	-0.109784
C	1.992526	-0.399533	1.141432
C	0.967855	2.961731	1.551096
C	2.116003	-2.314881	-0.848522
C	3.164237	-0.553438	0.412569
C	3.215209	-1.511514	-0.584316
H	-1.793654	-2.057417	0.525525
H	-2.489846	-1.120139	1.809046
H	-2.655180	2.121210	0.124656
H	-2.368266	1.388343	1.691206
H	-3.035975	-2.041871	-1.590721
H	-4.755902	-1.736963	-1.447252
H	-3.865198	-2.329652	-0.059206
H	-4.630655	1.241226	0.771421
H	-4.459850	-0.360831	1.489909
H	-5.605813	-0.089810	0.190346
H	-4.863878	0.590309	-2.042994
H	-3.600790	1.721768	-1.611020
H	-3.227746	0.324704	-2.615426
H	-0.372604	-1.832159	2.471244
H	-0.288536	-0.110454	2.337759
H	-1.122208	-0.845087	-1.444154
H	-0.151829	2.252459	-1.364491
H	0.114375	-2.790118	-0.324739
H	1.892967	3.373060	-0.316321
H	1.678743	3.377219	2.245333
H	2.159735	-3.071778	-1.620578
H	4.024627	0.065892	0.629317
H	1.971044	0.334887	1.937377

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.733893
O2	C6	1.409830
O2	H37	0.963792
N3	C15	1.314434
N3	N4	1.344601
N3	C9	1.459372
N4	C18	1.293611
N5	C18	1.354419
N5	H40	1.013800
N5	C15	1.326529
C6	C9	1.545130
C6	C8	1.536781
C6	C7	1.576958
C7	C10	1.533981
C7	C12	1.533974
C7	C11	1.533318
C8	H23	1.092073
C8	H22	1.091990
C8	C13	1.530142
C9	H24	1.088136
C9	H25	1.086879
C10	H28	1.090233
C10	H27	1.091568
C10	H26	1.092779
C11	H29	1.091292
C11	H31	1.091631
C11	H30	1.091216
C12	H33	1.091596
C12	H32	1.091561
C12	H34	1.090191
C13	C14	1.507204
C13	H35	1.094912
C13	H36	1.090922
C14	C17	1.391757
C14	C16	1.394669
C15	H38	1.075869
C16	C19	1.385395
C16	H39	1.083319
C17	H44	1.083219
C17	C20	1.388465
C18	H41	1.077013
C19	H42	1.082070
C19	C21	1.386888
C20	C21	1.383578
C20	H43	1.082044

Solvation input


CPCM Dielectric	-0.10215061Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1323.18606085	Eh
Nuclear Repulsion	1931.74813454	Eh
Electronic Energy	-3254.93419539	Eh
One Electron Energy	-5623.72278252	Eh
Two Electron Energy	2368.78858712	Eh
Potential Energy	-2641.67360562	Eh
Kinetic Energy	1318.48754477	Eh
Virial Ratio	2.00356357

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-41.97692	40.94045	-1.03647
y	1.66834	2.33255	4.00089
z	3.31134	-2.93176	0.37957
μ [Debye]			10.54936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.18606085	Eh
Dispersion correction	-0.02682199	Eh
Final Single Point Energy	-1323.21288284	Eh
CPCM Dielectric	-0.10215061	Eh
Nuclear Repulsion	1931.74813454	Eh

Report data

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