tebuconazole_CONF81_water

Title:	tebuconazole_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466804
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_CONF81_water
Cl	-5.305370	2.881137	0.615864
O	2.451318	-0.325636	-1.513230
N	1.672103	-2.603362	0.009629
N	1.493406	-2.950092	-1.267872
N	0.221104	-4.240620	-0.061833
C	2.293339	-0.178985	-0.111057
C	3.362755	0.831279	0.445725
C	0.868009	0.288189	0.259518
C	2.602451	-1.572759	0.448049
C	3.319206	2.133714	-0.362978
C	3.103819	1.165216	1.917873
C	4.784155	0.267465	0.323180
C	-0.304351	-0.257827	-0.567828
C	-1.557830	0.519093	-0.275718
C	0.893991	-3.404645	0.716309
C	-1.877168	1.658151	-1.010212
C	-2.415797	0.135820	0.750901
C	0.608311	-3.929010	-1.287687
C	-3.022452	2.392536	-0.741794
C	-3.566091	0.857160	1.036881
C	-3.861088	1.980627	0.281556
H	0.835287	1.376377	0.172966
H	0.688398	0.070582	1.314782
H	3.595214	-1.906006	0.150489
H	2.553135	-1.584634	1.533896
H	3.640202	1.993129	-1.396164
H	4.005026	2.855253	0.083598
H	2.333418	2.600611	-0.375638
H	3.054026	0.276423	2.549593
H	2.182439	1.729604	2.061781
H	3.920027	1.781629	2.298795
H	4.985215	-0.531812	1.038180
H	4.997674	-0.109407	-0.678332
H	5.505635	1.059256	0.531130
H	-0.502142	-1.305748	-0.345742
H	-0.088874	-0.188921	-1.635003
H	2.084320	0.443957	-1.964486
H	0.848074	-3.354881	1.792471
H	-1.226184	1.977216	-1.815363
H	-2.190147	-0.746561	1.338010
H	0.272530	-4.384914	-2.204704
H	-3.258017	3.269250	-1.330011
H	-4.223885	0.540604	1.835063
H	1.935457	-2.429380	-2.021643

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	1.734540
O2	C6	1.418645
O2	H37	0.964672
N3	N4	1.335726
N3	C9	1.455988
N3	C15	1.321707
N4	H44	1.017212
N4	C18	1.319874
N5	C15	1.325570
N5	C18	1.322780
C6	C9	1.533217
C6	C7	1.572988
C6	C8	1.545038
C7	C11	1.531594
C7	C10	1.533699
C7	C12	1.534041
C8	H22	1.092115
C8	H23	1.092335
C8	C13	1.535273
C9	H24	1.088657
C9	H25	1.087031
C10	H27	1.091053
C10	H26	1.090998
C10	H28	1.090840
C11	H29	1.091560
C11	H31	1.091450
C11	H30	1.090039
C12	H32	1.091098
C12	H33	1.091169
C12	H34	1.091196
C13	H36	1.090890
C13	H35	1.089303
C13	C14	1.503377
C14	C16	1.392448
C14	C17	1.391744
C15	H38	1.078290
C16	H39	1.083444
C16	C19	1.386739
C17	H40	1.083610
C17	C20	1.387549
C18	H41	1.077737
C19	H42	1.081720
C19	C21	1.385722
C20	C21	1.385539
C20	H43	1.081663

Solvation input


CPCM Dielectric	-0.12145233Eh
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	-1323.17681928	Eh
Nuclear Repulsion	1853.56735453	Eh
Electronic Energy	-3176.74417381	Eh
One Electron Energy	-5466.27875333	Eh
Two Electron Energy	2289.53457952	Eh
Potential Energy	-2641.66232972	Eh
Kinetic Energy	1318.48551044	Eh
Virial Ratio	2.00355810

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	41.05576	-36.57236	4.48340
y	-0.56675	-3.23184	-3.79859
z	1.63461	-2.74901	-1.11440
μ [Debye]			15.20244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.17681928	Eh
Dispersion correction	-0.02428336	Eh
Final Single Point Energy	-1323.20110265	Eh
CPCM Dielectric	-0.12145233	Eh
Nuclear Repulsion	1853.56735453	Eh

Report data

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