tebuconazole_CONF197_octanol

Title:	tebuconazole_CONF197_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433644
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_CONF197_octanol
Cl	5.119079	3.983590	-1.560658
O	-1.120188	-1.021282	1.806427
N	-2.010966	-3.265594	0.088122
N	-2.215549	-3.596636	1.365713
N	-3.516024	-4.827837	0.033065
C	-1.243100	-0.873971	0.408042
C	-2.604555	-0.175353	0.050041
C	-0.028099	-0.035113	-0.077153
C	-1.044012	-2.250465	-0.266679
C	-3.811750	-0.828234	0.739003
C	-2.576883	1.283197	0.523510
C	-2.860418	-0.190998	-1.459838
C	0.669166	0.819225	0.987333
C	1.783227	1.618496	0.370997
C	-2.789817	-4.010388	-0.695401
C	3.054749	1.071028	0.216774
C	1.567790	2.912649	-0.095459
C	-3.129966	-4.532648	1.286279
C	4.084053	1.786477	-0.376449
C	2.583501	3.646223	-0.690839
C	3.837999	3.074017	-0.825890
H	-0.325555	0.603405	-0.911011
H	0.730727	-0.704293	-0.495242
H	-1.048637	-2.159677	-1.351213
H	-0.059238	-2.625670	0.018595
H	-3.699225	-0.880453	1.822338
H	-4.044742	-1.825605	0.369416
H	-4.699848	-0.222311	0.546643
H	-3.544079	1.752147	0.331141
H	-1.830881	1.885985	0.004165
H	-2.391278	1.360369	1.595714
H	-3.048396	-1.195646	-1.843534
H	-3.748925	0.399244	-1.693498
H	-2.037915	0.234523	-2.037597
H	1.074687	0.174808	1.767627
H	-0.035222	1.494455	1.474059
H	-1.594514	-1.819212	2.084244
H	-2.794519	-3.927264	-1.770930
H	3.255266	0.067027	0.572176
H	0.590544	3.368918	0.011157
H	-3.525961	-5.019004	2.164076
H	5.065748	1.343929	-0.480316
H	2.395454	4.652839	-1.039627

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	1.734466
O2	C6	1.411485
O2	H37	0.968948
N3	C15	1.332380
N3	N4	1.335545
N3	C9	1.446157
N4	C18	1.310949
N5	C15	1.313873
N5	C18	1.344144
C6	C9	1.545840
C6	C8	1.554131
C6	C7	1.571557
C7	C12	1.531485
C7	C11	1.533723
C7	C10	1.535657
C8	H22	1.091561
C8	H23	1.094722
C8	C13	1.532711
C9	H25	1.091760
C9	H24	1.088337
C10	H26	1.090414
C10	H28	1.092183
C10	H27	1.088866
C11	H29	1.091965
C11	H31	1.090883
C11	H30	1.090684
C12	H33	1.091983
C12	H34	1.091506
C12	H32	1.091731
C13	H35	1.090220
C13	H36	1.090413
C13	C14	1.503275
C14	C16	1.392937
C14	C17	1.392417
C15	H38	1.078747
C16	C19	1.386812
C16	H39	1.083760
C17	H40	1.083770
C17	C20	1.387183
C18	H41	1.078834
C19	C21	1.385749
C19	H42	1.081833
C20	C21	1.385433
C20	H43	1.081800

Solvation input


CPCM Dielectric	-0.02485219Eh
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	-1322.73742263	Eh
Nuclear Repulsion	1801.71254601	Eh
Electronic Energy	-3124.44996863	Eh
One Electron Energy	-5384.85906040	Eh
Two Electron Energy	2260.40909177	Eh
Potential Energy	-2640.90464516	Eh
Kinetic Energy	1318.16722254	Eh
Virial Ratio	2.00346709
Dispersion correction	-0.023607872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.64821	30.20593	-0.44228
y	-8.14713	7.97883	-0.16830
z	3.40624	-4.35428	-0.94804
μ [Debye]			2.69324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73742263	Eh
Final Single Point Energy	-1322.7610305
CPCM Dielectric	-0.02485219	Eh
Nuclear Repulsion	1801.71254601	Eh
Dispersion correction	-0.023607872	Eh

Report data

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