tebuconazole_CONF31_gas

Title:	tebuconazole_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206556
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_CONF31_gas
Cl	5.073688	0.525599	-0.630105
O	-1.524063	0.693243	1.363103
N	-0.656777	-1.896635	0.294980
N	-0.457425	-1.833879	1.613581
N	-0.392322	-3.960050	0.931983
C	-1.847895	0.342207	0.042482
C	-3.346518	-0.128862	-0.032496
C	-1.637241	1.602283	-0.838304
C	-0.837185	-0.700572	-0.502051
C	-3.593529	-1.442877	0.721273
C	-4.249623	0.922038	0.629436
C	-3.801219	-0.323089	-1.482950
C	-0.573765	2.599930	-0.362192
C	0.845527	2.106085	-0.410004
C	-0.609735	-3.174069	-0.094727
C	1.519296	2.021693	-1.626050
C	1.518199	1.699950	0.738352
C	-0.312085	-3.094025	1.955665
C	2.815104	1.537947	-1.705274
C	2.816138	1.216380	0.679356
C	3.457079	1.133392	-0.545656
H	-2.569692	2.161249	-0.913631
H	-1.408596	1.294055	-1.863711
H	-1.132299	-1.026666	-1.498771
H	0.137374	-0.222610	-0.598877
H	-3.234063	-1.406384	1.749490
H	-3.150809	-2.310911	0.234649
H	-4.667474	-1.632309	0.768864
H	-4.002994	1.054665	1.681062
H	-5.290168	0.598366	0.569782
H	-4.199112	1.901162	0.152935
H	-3.221685	-1.086044	-2.006977
H	-4.840627	-0.654775	-1.504572
H	-3.748403	0.595731	-2.067739
H	-0.818373	2.938299	0.643536
H	-0.655554	3.478678	-1.008299
H	-1.208394	-0.091726	1.837715
H	-0.737143	-3.482595	-1.121102
H	1.023752	2.342492	-2.535509
H	1.014994	1.749313	1.694536
H	-0.138618	-3.390910	2.977826
H	3.324010	1.481137	-2.657718
H	3.323705	0.901883	1.580812

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	1.729153
O2	C6	1.404327
O2	H37	0.970093
N3	C9	1.448576
N3	C15	1.336384
N3	N4	1.335061
N4	C18	1.313816
N5	C18	1.343265
N5	C15	1.311170
C6	C7	1.572704
C6	C8	1.551757
C6	C9	1.550948
C7	C11	1.535625
C7	C10	1.534867
C7	C12	1.532414
C8	C13	1.533937
C8	H23	1.094871
C8	H22	1.089762
C9	H25	1.089765
C9	H24	1.089440
C10	H28	1.091562
C10	H26	1.089852
C10	H27	1.089168
C11	H30	1.091355
C11	H31	1.090086
C11	H29	1.088271
C12	H32	1.092046
C12	H33	1.091262
C12	H34	1.090412
C13	C14	1.503515
C13	H36	1.093774
C13	H35	1.088952
C14	C16	1.392787
C14	C17	1.391458
C15	H38	1.079290
C16	C19	1.385426
C16	H39	1.084247
C17	C20	1.386350
C17	H40	1.081638
C18	H41	1.078445
C19	C21	1.385825
C19	H42	1.081371
C20	C21	1.385044
C20	H43	1.081275

Total SCF energy

	Value	Units
Total Energy	-1322.71071616	Eh
Nuclear Repulsion	1895.82814008	Eh
Electronic Energy	-3218.53885624	Eh
One Electron Energy	-5573.24173690	Eh
Two Electron Energy	2354.70288066	Eh
Potential Energy	-2640.89861866	Eh
Kinetic Energy	1318.18790250	Eh
Virial Ratio	2.00343108
Dispersion correction	-0.025517987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.03944	40.08634	-0.95310
y	3.93716	-3.51907	0.41809
z	-2.84626	1.97239	-0.87387
μ [Debye]			3.45427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71071616	Eh
Final Single Point Energy	-1322.73623414
Nuclear Repulsion	1895.82814008	Eh
Dispersion correction	-0.025517987	Eh

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