triadimenol_RS_CONF13_octanol

Title:	triadimenol_RS_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205701
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triadimenol_RS_CONF13_octanol
Cl	-5.677090	-0.097237	0.051772
O	1.985393	-2.324811	-0.911249
O	0.075933	-0.500344	-0.974972
N	1.217713	1.071688	0.288732
N	1.180323	1.531379	1.542887
N	1.468944	3.215019	0.098290
C	3.611498	-0.937297	0.299186
C	2.334720	-1.004517	-0.579919
C	1.067177	-0.339328	-0.002054
C	4.212670	0.472278	0.321639
C	3.345219	-1.397382	1.734745
C	4.655126	-1.865148	-0.337512
C	1.388235	2.088213	-0.564697
C	-1.236812	-0.382125	-0.650092
C	1.340470	2.820159	1.381361
C	-1.719163	-0.001079	0.596400
C	-2.130759	-0.672132	-1.678199
C	-3.089829	0.082156	0.807991
C	-3.493550	-0.587003	-1.466155
C	-3.968845	-0.208872	-0.218338
H	2.564462	-0.512459	-1.532756
H	0.789965	-0.817964	0.943045
H	5.214251	0.433596	0.754591
H	4.315344	0.887697	-0.683312
H	3.648638	1.177753	0.929131
H	2.685737	-0.717302	2.276890
H	4.281769	-1.441718	2.293924
H	2.908297	-2.398406	1.784897
H	4.377868	-2.917620	-0.284362
H	5.608903	-1.757578	0.181041
H	4.827144	-1.619992	-1.387874
H	1.897341	-2.847293	-0.106162
H	1.440696	1.968605	-1.635518
H	1.356701	3.501355	2.217765
H	-1.065323	0.247372	1.420971
H	-1.753497	-0.970575	-2.648050
H	-3.456612	0.381645	1.780294
H	-4.176917	-0.818228	-2.272017

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	1.733067
O2	C8	1.405342
O2	H32	0.963798
O3	C9	1.398235
O3	C14	1.357506
N4	C9	1.448511
N4	C13	1.338186
N4	N5	1.336270
N5	C15	1.308698
N6	C15	1.348589
N6	C13	1.309869
C7	C8	1.551614
C7	C12	1.534748
C7	C10	1.532584
C7	C11	1.530821
C8	C9	1.543719
C8	H21	1.096723
C9	H22	1.095058
C10	H24	1.092264
C10	H23	1.091837
C10	H25	1.088519
C11	H28	1.093373
C11	H27	1.091683
C11	H26	1.091488
C12	H31	1.092223
C12	H30	1.090944
C12	H29	1.089676
C13	H33	1.078757
C14	C17	1.392928
C14	C16	1.389820
C15	H34	1.078825
C16	C18	1.389397
C16	H35	1.081273
C17	C19	1.381814
C17	H36	1.082592
C18	C20	1.382287
C18	H37	1.081479
C19	C20	1.387781
C19	H38	1.081605

Solvation input


CPCM Dielectric	-0.02717846Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1319.32585950	Eh
Nuclear Repulsion	1726.77198431	Eh
Electronic Energy	-3046.09784381	Eh
One Electron Energy	-5233.76445757	Eh
Two Electron Energy	2187.66661376	Eh
Potential Energy	-2634.25070239	Eh
Kinetic Energy	1314.92484289	Eh
Virial Ratio	2.00334697
Dispersion correction	-0.020531899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.07635	-39.80312	1.27323
y	-7.66345	6.66345	-1.00000
z	3.77640	-3.42287	0.35352
μ [Debye]			4.21210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.3258595	Eh
Final Single Point Energy	-1319.3463914
CPCM Dielectric	-0.02717846	Eh
Nuclear Repulsion	1726.77198431	Eh
Dispersion correction	-0.020531899	Eh

Report data

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