tebuconazole_CONF172_octanol

Title:	tebuconazole_CONF172_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206494
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_CONF172_octanol
Cl	5.393108	2.493874	0.147974
O	-2.443546	-1.156065	1.683356
N	-1.267577	-2.655583	-0.395504
N	-0.022211	-2.613802	-0.877370
N	-0.301668	-4.431702	0.396898
C	-2.243613	-0.519529	0.432012
C	-3.481586	0.415840	0.224315
C	-0.883413	0.200937	0.506862
C	-2.229001	-1.610390	-0.661890
C	-4.774277	-0.302344	0.640337
C	-3.354034	1.671173	1.090551
C	-3.655267	0.840200	-1.239122
C	-0.363666	0.951106	-0.721407
C	1.073448	1.351066	-0.529222
C	-1.418947	-3.743311	0.362709
C	2.093226	0.412100	-0.673028
C	1.420538	2.649629	-0.172101
C	0.518511	-3.696531	-0.376918
C	3.420409	0.752912	-0.467393
C	2.744346	3.011546	0.037251
C	3.734862	2.055743	-0.111365
H	-0.133105	-0.555107	0.764499
H	-0.902960	0.887167	1.357045
H	-3.207473	-2.084093	-0.733022
H	-1.998060	-1.205136	-1.644095
H	-4.812248	-0.512082	1.707685
H	-4.932793	-1.242676	0.109641
H	-5.630196	0.333912	0.406445
H	-2.553028	2.334963	0.760012
H	-3.178803	1.427823	2.139704
H	-4.280026	2.248304	1.043015
H	-2.775924	1.321406	-1.662356
H	-3.919545	0.005042	-1.889019
H	-4.472776	1.559960	-1.311835
H	-0.957115	1.846613	-0.907255
H	-0.445604	0.330198	-1.615994
H	-1.591558	-1.384675	2.069035
H	-2.347252	-3.996670	0.849672
H	1.845462	-0.605582	-0.951797
H	0.649311	3.401719	-0.055538
H	1.542661	-3.967278	-0.582739
H	4.198165	0.010514	-0.586328
H	2.993932	4.027655	0.311728

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	1.734646
O2	C6	1.418102
O2	H37	0.962754
N3	C9	1.444897
N3	N4	1.335993
N3	C15	1.334523
N4	C18	1.309631
N5	C18	1.346091
N5	C15	1.312769
C6	C7	1.565449
C6	C9	1.544931
C6	C8	1.541044
C7	C10	1.536201
C7	C12	1.533589
C7	C11	1.530521
C8	C13	1.530208
C8	H22	1.095875
C8	H23	1.092751
C9	H24	1.089432
C9	H25	1.087332
C10	H28	1.091845
C10	H27	1.091325
C10	H26	1.088423
C11	H31	1.092154
C11	H29	1.091551
C11	H30	1.091168
C12	H34	1.091633
C12	H33	1.090733
C12	H32	1.088086
C13	C14	1.504061
C13	H36	1.092029
C13	H35	1.090254
C14	C16	1.393659
C14	C17	1.390781
C15	H38	1.078459
C16	C19	1.385588
C16	H39	1.083871
C17	C20	1.388265
C17	H40	1.083521
C18	H41	1.079143
C19	C21	1.386725
C19	H42	1.081760
C20	C21	1.384474
C20	H43	1.081715

Solvation input


CPCM Dielectric	-0.02481869Eh
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	-1322.73895502	Eh
Nuclear Repulsion	1836.51665561	Eh
Electronic Energy	-3159.25561063	Eh
One Electron Energy	-5454.33113890	Eh
Two Electron Energy	2295.07552827	Eh
Potential Energy	-2640.92223076	Eh
Kinetic Energy	1318.18327574	Eh
Virial Ratio	2.00345603
Dispersion correction	-0.024132832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.14606	40.29696	-1.84910
y	1.03418	-0.20770	0.82648
z	-0.54662	0.14142	-0.40521
μ [Debye]			5.25018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73895502	Eh
Final Single Point Energy	-1322.76308785
CPCM Dielectric	-0.02481869	Eh
Nuclear Repulsion	1836.51665561	Eh
Dispersion correction	-0.024132832	Eh

Report data

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