tebuconazole_CONF39_water

Title:	tebuconazole_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466822
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_CONF39_water
Cl	-4.829958	-2.905030	-1.790453
O	2.397406	0.475085	1.897076
N	1.151601	2.617484	0.475603
N	0.120710	2.816983	-0.362642
N	-0.324347	3.617581	1.609937
C	2.347516	0.425628	0.483203
C	3.641611	-0.257855	-0.085331
C	1.073353	-0.299743	-0.021129
C	2.346696	1.901037	0.059052
C	3.824313	-1.637725	0.558903
C	3.556481	-0.439306	-1.603463
C	4.895545	0.565953	0.230747
C	-0.114335	-0.351980	0.948297
C	-1.303019	-0.987583	0.283123
C	0.892984	3.093111	1.671171
C	-1.546799	-2.352172	0.403210
C	-2.171784	-0.230842	-0.499876
C	-0.774238	3.426373	0.347889
C	-2.625103	-2.952097	-0.231331
C	-3.254544	-0.810416	-1.142699
C	-3.472272	-2.171260	-1.000354
H	1.314347	-1.334380	-0.269350
H	0.756934	0.151424	-0.964449
H	3.188604	2.430897	0.499716
H	2.407719	2.008041	-1.020093
H	4.036743	-1.574443	1.627346
H	4.677431	-2.139391	0.099792
H	2.961802	-2.291787	0.424009
H	3.419483	0.504622	-2.133592
H	2.751279	-1.110155	-1.903188
H	4.488103	-0.875493	-1.968171
H	4.966645	0.822593	1.288600
H	5.785072	-0.013517	-0.022262
H	4.950759	1.489658	-0.347214
H	-0.400428	0.633594	1.313365
H	0.151021	-0.940008	1.828626
H	2.276442	-0.411700	2.255024
H	1.541737	3.086625	2.530061
H	-0.887089	-2.963245	1.007486
H	-2.007639	0.834236	-0.608908
H	-1.738688	3.750846	-0.003182
H	-2.799810	-4.013605	-0.121758
H	-3.920766	-0.204867	-1.742274
H	-0.812600	4.074689	2.372111

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	1.733778
O2	C6	1.415617
O2	H37	0.963923
N3	C9	1.454326
N3	C15	1.312435
N3	N4	1.343574
N4	C18	1.295045
N5	C18	1.353413
N5	C15	1.326919
N5	H44	1.014026
C6	C9	1.535167
C6	C7	1.570052
C6	C8	1.550485
C7	C11	1.531305
C7	C10	1.533773
C7	C12	1.533270
C8	C13	1.533988
C8	H23	1.092486
C8	H22	1.090947
C9	H25	1.086153
C9	H24	1.088001
C10	H27	1.090991
C10	H26	1.091193
C10	H28	1.090834
C11	H31	1.091417
C11	H30	1.090057
C11	H29	1.091240
C12	H33	1.091356
C12	H34	1.091017
C12	H32	1.090859
C13	H36	1.091407
C13	C14	1.503136
C13	H35	1.089257
C14	C17	1.393017
C14	C16	1.391385
C15	H38	1.076390
C16	H39	1.083410
C16	C19	1.387549
C17	H40	1.083154
C17	C20	1.386181
C18	H41	1.076428
C19	H42	1.081355
C19	C21	1.385207
C20	C21	1.385483
C20	H43	1.081680

Solvation input


CPCM Dielectric	-0.12143959Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1323.18703042	Eh
Nuclear Repulsion	1865.46938422	Eh
Electronic Energy	-3188.65641464	Eh
One Electron Energy	-5491.79893471	Eh
Two Electron Energy	2303.14252007	Eh
Potential Energy	-2641.69173078	Eh
Kinetic Energy	1318.50470036	Eh
Virial Ratio	2.00355124

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	40.96380	-39.01029	1.95351
y	5.99179	-0.34721	5.64458
z	6.32613	-3.08455	3.24159
μ [Debye]			17.27402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.18703042	Eh
Dispersion correction	-0.0247478	Eh
Final Single Point Energy	-1323.21177823	Eh
CPCM Dielectric	-0.12143959	Eh
Nuclear Repulsion	1865.46938422	Eh

Report data

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