triadimenol_RS_CONF19_octanol

Title:	triadimenol_RS_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205699
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triadimenol_RS_CONF19_octanol
Cl	-5.675693	-0.035531	0.053806
O	1.927666	-2.395841	-0.658987
O	0.070964	-0.568222	-0.938563
N	1.217172	1.047950	0.257901
N	1.203240	1.552665	1.494885
N	1.430743	3.186317	-0.016729
C	3.632059	-0.911644	0.282784
C	2.327778	-1.050617	-0.545555
C	1.070316	-0.372149	0.020506
C	4.224854	0.497532	0.181445
C	3.420451	-1.282101	1.750506
C	4.659348	-1.875443	-0.327869
C	1.348878	2.035264	-0.636014
C	-1.239068	-0.417400	-0.619133
C	1.338877	2.836394	1.283018
C	-1.720142	-0.039661	0.628613
C	-2.131975	-0.671441	-1.657716
C	-3.090374	0.073337	0.830986
C	-3.493634	-0.556659	-1.454805
C	-3.968544	-0.183541	-0.205271
H	2.520876	-0.616967	-1.539423
H	0.808683	-0.820879	0.983794
H	4.293222	0.838543	-0.854254
H	3.675476	1.244318	0.752044
H	5.240057	0.496429	0.583391
H	4.375636	-1.280026	2.279946
H	2.991427	-2.279585	1.861458
H	2.772014	-0.574457	2.270688
H	4.796921	-1.702006	-1.399089
H	4.394431	-2.923839	-0.183476
H	5.631924	-1.731055	0.145186
H	2.484047	-2.833006	-1.309659
H	1.376860	1.877005	-1.702715
H	1.367077	3.548335	2.093068
H	-1.065920	0.179307	1.461392
H	-1.752988	-0.964795	-2.628416
H	-3.458441	0.367783	1.804370
H	-4.176507	-0.759598	-2.268681

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	1.733028
O2	C8	1.408043
O2	H32	0.961274
O3	C9	1.398915
O3	C14	1.356822
N4	C9	1.447275
N4	C13	1.338364
N4	N5	1.336062
N5	C15	1.308146
N6	C15	1.349158
N6	C13	1.309633
C7	C8	1.551325
C7	C12	1.535294
C7	C10	1.532140
C7	C11	1.528471
C8	C9	1.536865
C8	H21	1.101414
C9	H22	1.094410
C10	H23	1.092536
C10	H25	1.091879
C10	H24	1.088618
C11	H26	1.092103
C11	H28	1.091705
C11	H27	1.091488
C12	H29	1.093855
C12	H31	1.091115
C12	H30	1.090947
C13	H33	1.078740
C14	C17	1.393009
C14	C16	1.389600
C15	H34	1.078812
C16	C18	1.389697
C16	H35	1.081422
C17	C19	1.381471
C17	H36	1.082565
C18	C20	1.382388
C18	H37	1.081503
C19	C20	1.387837
C19	H38	1.081616

Solvation input


CPCM Dielectric	-0.02676677Eh
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	-1319.32672245	Eh
Nuclear Repulsion	1727.78217549	Eh
Electronic Energy	-3047.10889794	Eh
One Electron Energy	-5236.18817994	Eh
Two Electron Energy	2189.07928200	Eh
Potential Energy	-2634.25419195	Eh
Kinetic Energy	1314.92746950	Eh
Virial Ratio	2.00334562
Dispersion correction	-0.020426479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.81264	-40.06182	1.75082
y	-7.47883	6.48583	-0.99300
z	2.25478	-3.04741	-0.79262
μ [Debye]			5.49856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32672245	Eh
CPCM Dielectric	-0.02676677	Eh
Nuclear Repulsion	1727.78217549	Eh
Dispersion correction	-0.020426479	Eh

Report data

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