triadimenol_RS_CONF44_gas

Title:	triadimenol_RS_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205706
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triadimenol_RS_CONF44_gas
Cl	-5.490510	0.214839	0.164121
O	2.239430	-2.317221	-0.961032
O	0.153142	-0.736674	-1.073375
N	1.074054	0.952329	0.235078
N	1.536562	1.847063	-0.643602
N	0.668605	2.883010	1.147030
C	3.568286	-1.022391	0.521011
C	2.436141	-0.996208	-0.531322
C	1.077949	-0.457349	-0.044961
C	3.953004	0.384140	0.989905
C	3.191459	-1.874623	1.735882
C	4.802272	-1.635864	-0.154573
C	0.544745	1.591637	1.292031
C	-1.160456	-0.512188	-0.766979
C	1.280213	2.987532	-0.053152
C	-1.770370	0.658643	-1.191994
C	-1.881951	-1.457251	-0.051272
C	-3.107692	0.882932	-0.907601
C	-3.218673	-1.234699	0.237262
C	-3.823986	-0.063735	-0.192192
H	2.762899	-0.349460	-1.359578
H	0.778289	-0.958279	0.883688
H	3.204345	0.843198	1.634692
H	4.873676	0.330152	1.573399
H	4.134805	1.059065	0.152806
H	4.049704	-1.970483	2.403045
H	2.881325	-2.879290	1.450278
H	2.389984	-1.423929	2.325981
H	5.097213	-1.060875	-1.035215
H	4.635539	-2.664803	-0.466091
H	5.646697	-1.627276	0.536657
H	1.587954	-2.315014	-1.667131
H	0.092655	1.077367	2.126530
H	1.541901	3.932191	-0.503436
H	-1.198808	1.389677	-1.748919
H	-1.405687	-2.376769	0.265868
H	-3.587969	1.793365	-1.237759
H	-3.787499	-1.971033	0.787673

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	C20	1.726808
O2	C8	1.403004
O2	H32	0.960730
O3	C9	1.411002
O3	C14	1.367411
N4	C9	1.437230
N4	C13	1.343887
N4	N5	1.336616
N5	C15	1.309586
N6	C15	1.351083
N6	C13	1.305378
C7	C8	1.545912
C7	C12	1.534759
C7	C10	1.531731
C7	C11	1.531081
C8	C9	1.540001
C8	H21	1.100483
C9	H22	1.096866
C10	H24	1.091337
C10	H25	1.090555
C10	H23	1.089484
C11	H28	1.092568
C11	H26	1.091275
C11	H27	1.089545
C12	H29	1.092306
C12	H31	1.091296
C12	H30	1.087915
C13	H33	1.079466
C14	C17	1.387781
C14	C16	1.386895
C15	H34	1.078711
C16	C18	1.385502
C16	H35	1.082247
C17	C19	1.385499
C17	H36	1.083014
C18	C20	1.386025
C18	H37	1.080999
C19	C20	1.386359
C19	H38	1.081066

Total SCF energy

	Value	Units
Total Energy	-1319.30268823	Eh
Nuclear Repulsion	1741.28709760	Eh
Electronic Energy	-3060.58978583	Eh
One Electron Energy	-5262.80632293	Eh
Two Electron Energy	2202.21653710	Eh
Potential Energy	-2634.26253828	Eh
Kinetic Energy	1314.95985005	Eh
Virial Ratio	2.00330264
Dispersion correction	-0.021030382	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.33820	-39.15215	0.18606
y	-8.70083	8.12449	-0.57634
z	5.47763	-5.35369	0.12394
μ [Debye]			1.57129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.30268823	Eh
Nuclear Repulsion	1741.2870976	Eh
Dispersion correction	-0.021030382	Eh

Report data

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