tebuconazole_CONF144_octanol

Title:	tebuconazole_CONF144_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206504
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_CONF144_octanol
Cl	4.933173	3.775243	-0.165922
O	-2.160627	-1.025692	1.513299
N	-1.445229	-2.797016	-0.475633
N	-0.305492	-3.178296	-1.059066
N	-0.959682	-4.709730	0.433171
C	-2.110807	-0.455308	0.223305
C	-3.414978	0.404280	0.079868
C	-0.855662	0.422072	0.075909
C	-2.137635	-1.582431	-0.852294
C	-3.364971	1.632292	0.996295
C	-3.605432	0.887255	-1.361913
C	-4.651266	-0.411184	0.485487
C	0.500814	-0.288129	0.169010
C	1.621611	0.710454	0.093216
C	-1.826629	-3.725159	0.406481
C	2.229399	1.005579	-1.123648
C	2.055816	1.392001	1.227283
C	-0.048672	-4.323099	-0.480231
C	3.245197	1.945905	-1.214615
C	3.069449	2.335676	1.158091
C	3.658136	2.604065	-0.067713
H	-0.879997	1.189957	0.851613
H	-0.895044	0.950252	-0.879341
H	-3.162842	-1.868555	-1.079635
H	-1.693397	-1.243472	-1.786342
H	-4.336063	2.131395	0.992337
H	-2.632618	2.373185	0.674055
H	-3.143495	1.362953	2.029910
H	-2.765305	1.483787	-1.721020
H	-4.492104	1.521661	-1.423227
H	-3.758328	0.070844	-2.069980
H	-4.623418	-0.711521	1.532496
H	-5.547013	0.198008	0.348264
H	-4.796735	-1.311536	-0.114062
H	0.616707	-1.016719	-0.632720
H	0.591996	-0.843540	1.107883
H	-1.271923	-1.241163	1.812457
H	-2.731765	-3.653030	0.987473
H	1.911621	0.490691	-2.022567
H	1.602630	1.182527	2.189179
H	0.825201	-4.904244	-0.731416
H	3.709114	2.155771	-2.169066
H	3.396966	2.850089	2.051600

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	1.734077
O2	C6	1.411348
O2	H37	0.962142
N3	C9	1.447935
N3	C15	1.336054
N3	N4	1.335952
N4	C18	1.308274
N5	C18	1.346746
N5	C15	1.312132
C6	C7	1.568543
C6	C9	1.558217
C6	C8	1.538477
C7	C12	1.535551
C7	C10	1.533086
C7	C11	1.532407
C8	C13	1.533975
C8	H23	1.092258
C8	H22	1.091767
C9	H25	1.088433
C9	H24	1.088393
C10	H26	1.091851
C10	H28	1.090851
C10	H27	1.090460
C11	H30	1.091979
C11	H31	1.091450
C11	H29	1.091156
C12	H33	1.091928
C12	H34	1.091446
C12	H32	1.089590
C13	C14	1.503030
C13	H36	1.094659
C13	H35	1.089516
C14	C17	1.392533
C14	C16	1.391856
C15	H38	1.077973
C16	C19	1.387204
C16	H39	1.083581
C17	C20	1.386637
C17	H40	1.083744
C18	H41	1.079110
C19	C21	1.385308
C19	H42	1.081776
C20	C21	1.386067
C20	H43	1.081779

Solvation input


CPCM Dielectric	-0.02531878Eh
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	-1322.73626513	Eh
Nuclear Repulsion	1816.34480249	Eh
Electronic Energy	-3139.08106762	Eh
One Electron Energy	-5413.85352804	Eh
Two Electron Energy	2274.77246042	Eh
Potential Energy	-2640.90618619	Eh
Kinetic Energy	1318.16992107	Eh
Virial Ratio	2.00346415
Dispersion correction	-0.023223521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.65778	37.28466	-1.37311
y	-4.02241	4.82079	0.79838
z	0.15123	-0.46471	-0.31349
μ [Debye]			4.11514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73626513	Eh
Final Single Point Energy	-1322.75948865
CPCM Dielectric	-0.02531878	Eh
Nuclear Repulsion	1816.34480249	Eh
Dispersion correction	-0.023223521	Eh

Report data

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