tebuconazole_CONF30_water

Title:	tebuconazole_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206385
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_CONF30_water
Cl	5.089373	2.517142	-1.607074
O	-2.545406	-0.159298	1.778504
N	-1.324603	-2.512643	0.572128
N	-0.291413	-2.805844	-0.221982
N	0.116392	-3.492139	1.873924
C	-2.404661	-0.263937	0.373395
C	-3.607527	0.445158	-0.343073
C	-1.054099	0.326522	-0.104246
C	-2.472021	-1.773008	0.096453
C	-3.409319	0.480969	-1.861595
C	-4.930676	-0.269184	-0.042729
C	-3.741179	1.888232	0.160111
C	0.072694	0.362857	0.935822
C	1.336368	0.895525	0.321095
C	-1.064218	-2.920454	1.813749
C	1.568143	2.266767	0.246628
C	2.290713	0.038260	-0.219837
C	0.542953	-3.388281	0.601678
C	2.715072	2.774832	-0.344695
C	3.445889	0.525149	-0.813624
C	3.647141	1.894697	-0.870942
H	-1.198617	1.352949	-0.447654
H	-0.713406	-0.222894	-0.984627
H	-3.350628	-2.202034	0.575885
H	-2.552913	-1.971054	-0.969403
H	-2.552866	1.086353	-2.159603
H	-4.289597	0.918758	-2.336090
H	-3.278877	-0.512070	-2.294570
H	-5.765848	0.337485	-0.397435
H	-5.077792	-0.428250	1.026296
H	-5.011942	-1.234974	-0.543485
H	-4.517049	2.401539	-0.410134
H	-4.042031	1.939663	1.208187
H	-2.827675	2.473466	0.041617
H	0.266841	-0.619993	1.364059
H	-0.210225	1.009359	1.769004
H	-2.429066	0.759846	2.041378
H	-1.757104	-2.801726	2.630739
H	0.844574	2.958272	0.661661
H	2.137239	-1.033090	-0.175742
H	1.494698	-3.768553	0.264941
H	2.878350	3.842979	-0.388620
H	4.178177	-0.158207	-1.221551

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	1.734751
O2	C6	1.416012
O2	H37	0.963049
N3	C9	1.445647
N3	N4	1.335687
N3	C15	1.332566
N4	C18	1.309128
N5	C18	1.345864
N5	C15	1.313120
C6	C7	1.569404
C6	C8	1.549452
C6	C9	1.535750
C7	C12	1.534118
C7	C11	1.533367
C7	C10	1.531822
C8	C13	1.533859
C8	H23	1.092246
C8	H22	1.091956
C9	H24	1.088976
C9	H25	1.087113
C10	H27	1.091647
C10	H28	1.091150
C10	H26	1.090326
C11	H29	1.091502
C11	H31	1.090922
C11	H30	1.090761
C12	H33	1.091614
C12	H34	1.091343
C12	H32	1.091163
C13	C14	1.502829
C13	H36	1.091879
C13	H35	1.089529
C14	C16	1.392684
C14	C17	1.392223
C15	H38	1.077803
C16	C19	1.386809
C16	H39	1.083505
C17	C20	1.387110
C17	H40	1.083185
C18	H41	1.078804
C19	C21	1.385758
C19	H42	1.081447
C20	C21	1.385442
C20	H43	1.081492

Solvation input


CPCM Dielectric	-0.03006694Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1322.73072850	Eh
Nuclear Repulsion	1847.03278740	Eh
Electronic Energy	-3169.76351590	Eh
One Electron Energy	-5475.67952303	Eh
Two Electron Energy	2305.91600712	Eh
Potential Energy	-2640.92583586	Eh
Kinetic Energy	1318.19510736	Eh
Virial Ratio	2.00344078
Dispersion correction	-0.024326169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.05173	39.54490	-2.50683
y	0.01075	1.14771	1.15846
z	1.41751	-1.53178	-0.11427
μ [Debye]			7.02535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.7307285	Eh
Final Single Point Energy	-1322.75505467
CPCM Dielectric	-0.03006694	Eh
Nuclear Repulsion	1847.0327874	Eh
Dispersion correction	-0.024326169	Eh

Report data

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