tebuconazole_CONF23_water

Title:	tebuconazole_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466789
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_CONF23_water
Cl	-4.906751	0.426163	1.360243
O	2.747986	-0.507811	-1.380959
N	0.472679	-1.449333	-0.082288
N	0.643574	-2.051990	-1.262290
N	-1.284260	-2.693102	-0.480848
C	2.359659	0.256797	-0.244840
C	3.636353	0.641555	0.598157
C	1.616456	1.523138	-0.699130
C	1.507936	-0.691012	0.619025
C	4.584235	-0.555080	0.746674
C	4.429571	1.757221	-0.093718
C	3.251659	1.126837	2.000732
C	0.318573	1.385064	-1.495047
C	-0.959520	1.127235	-0.739579
C	-0.701606	-1.860710	0.369185
C	-1.167203	1.569273	0.564723
C	-2.010698	0.473968	-1.380538
C	-0.432761	-2.778509	-1.490556
C	-2.372934	1.354897	1.217359
C	-3.225020	0.255987	-0.748727
C	-3.395280	0.697306	0.553446
H	2.305037	2.070347	-1.345649
H	1.460579	2.175468	0.160768
H	2.138720	-1.430163	1.110702
H	0.980246	-0.138978	1.391909
H	4.994291	-0.880882	-0.208653
H	4.125787	-1.420297	1.227480
H	5.427620	-0.261892	1.373956
H	3.919012	2.719579	-0.065931
H	4.657242	1.523993	-1.136202
H	5.383837	1.889216	0.418866
H	4.138390	1.511103	2.507327
H	2.517593	1.933691	1.980505
H	2.853929	0.327492	2.627822
H	0.429914	0.641130	-2.287074
H	0.186442	2.332548	-2.026223
H	3.073237	0.082258	-2.071278
H	-1.092651	-1.546399	1.323931
H	-0.383219	2.087145	1.102220
H	-1.877628	0.115625	-2.394677
H	-0.560333	-3.352155	-2.394009
H	-2.507729	1.702152	2.232960
H	-4.022385	-0.259808	-1.266466
H	1.468066	-1.810916	-1.819152

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	1.734642
O2	H37	0.964629
O2	C6	1.423443
N3	C15	1.323633
N3	N4	1.335966
N3	C9	1.462412
N4	C18	1.318496
N4	H44	1.023718
N5	C15	1.324733
N5	C18	1.323577
C6	C9	1.539492
C6	C8	1.536994
C6	C7	1.577539
C7	C12	1.533201
C7	C11	1.533818
C7	C10	1.533777
C8	H23	1.090530
C8	H22	1.091590
C8	C13	1.528741
C9	H24	1.089027
C9	H25	1.086530
C10	H28	1.091210
C10	H27	1.090848
C10	H26	1.089469
C11	H31	1.091233
C11	H29	1.089759
C11	H30	1.092246
C12	H34	1.091047
C12	H33	1.090997
C12	H32	1.091142
C13	H36	1.094227
C13	H35	1.092310
C13	C14	1.506894
C14	C17	1.393758
C14	C16	1.392743
C15	H38	1.078540
C16	H39	1.082463
C16	C19	1.387688
C17	C20	1.386102
C17	H40	1.083787
C18	H41	1.077762
C19	C21	1.385062
C19	H42	1.081758
C20	H43	1.081614
C20	C21	1.385426

Solvation input


CPCM Dielectric	-0.11409621Eh
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	-1323.17190192	Eh
Nuclear Repulsion	1953.56500545	Eh
Electronic Energy	-3276.73690737	Eh
One Electron Energy	-5665.36690200	Eh
Two Electron Energy	2388.62999463	Eh
Potential Energy	-2641.66668134	Eh
Kinetic Energy	1318.49477942	Eh
Virial Ratio	2.00354732

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	43.99317	-40.43101	3.56216
y	8.39806	-9.59137	-1.19331
z	-1.33102	-0.29905	-1.63006
μ [Debye]			10.40899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.17190192	Eh
Dispersion correction	-0.02819172	Eh
Final Single Point Energy	-1323.20009364	Eh
CPCM Dielectric	-0.11409621	Eh
Nuclear Repulsion	1953.56500545	Eh

Report data

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