triadimenol_RS_CONF12_octanol

Title:	triadimenol_RS_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205702
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_CONF12_octanol
Cl	-5.666897	0.172854	0.220307
O	1.886698	-2.525117	-0.614124
O	0.024460	-0.663239	-0.885450
N	1.247629	1.029129	0.119932
N	1.282577	1.645496	1.304625
N	1.529133	3.123728	-0.356412
C	3.602427	-1.014626	0.290122
C	2.279751	-1.179777	-0.503811
C	1.055008	-0.403632	0.023491
C	3.409761	-1.246300	1.790457
C	4.594266	-2.052145	-0.252574
C	4.228917	0.365907	0.066301
C	1.392302	1.923638	-0.864265
C	-1.269783	-0.436371	-0.546325
C	1.457487	2.898551	0.971363
C	-1.694366	0.113971	0.657113
C	-2.208027	-0.796183	-1.510995
C	-3.052089	0.297123	0.889304
C	-3.557685	-0.612489	-1.278383
C	-3.975230	-0.064040	-0.073952
H	2.469716	-0.844687	-1.530686
H	0.801800	-0.743828	1.033222
H	2.788019	-0.479579	2.255966
H	2.967629	-2.220379	2.016977
H	4.375677	-1.221371	2.298779
H	4.724946	-1.958993	-1.333551
H	4.295562	-3.078710	-0.041748
H	5.572961	-1.900530	0.206115
H	5.252458	0.365673	0.446291
H	3.713808	1.170130	0.588105
H	4.281959	0.620818	-0.994392
H	1.813913	-2.913331	0.265244
H	1.388676	1.666447	-1.911988
H	1.529092	3.679692	1.711954
H	-1.004422	0.417493	1.432355
H	-1.876279	-1.225193	-2.447912
H	-3.373302	0.727958	1.827826
H	-4.275535	-0.897052	-2.035707

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	1.733333
O2	C8	1.405916
O2	H32	0.964000
O3	C9	1.398427
O3	C14	1.357033
N4	C9	1.448864
N4	C13	1.337804
N4	N5	1.335899
N5	C15	1.308359
N6	C15	1.348638
N6	C13	1.310288
C7	C8	1.551476
C7	C11	1.534506
C7	C12	1.532468
C7	C10	1.530293
C8	C9	1.542869
C8	H21	1.096743
C9	H22	1.095173
C10	H24	1.093445
C10	H25	1.091790
C10	H23	1.091386
C11	H26	1.092825
C11	H28	1.091433
C11	H27	1.089728
C12	H31	1.092183
C12	H29	1.091801
C12	H30	1.088297
C13	H33	1.078834
C14	C17	1.392966
C14	C16	1.389752
C15	H34	1.078788
C16	C18	1.389557
C16	H35	1.081272
C17	C19	1.381821
C17	H36	1.082552
C18	C20	1.382205
C18	H37	1.081490
C19	C20	1.387730
C19	H38	1.081584

Solvation input


CPCM Dielectric	-0.02736034Eh
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	-1319.32602118	Eh
Nuclear Repulsion	1727.55010694	Eh
Electronic Energy	-3046.87612812	Eh
One Electron Energy	-5235.31453459	Eh
Two Electron Energy	2188.43840648	Eh
Potential Energy	-2634.25241500	Eh
Kinetic Energy	1314.92639382	Eh
Virial Ratio	2.00334591
Dispersion correction	-0.020558533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.04488	-39.79468	1.25020
y	-8.58537	7.61052	-0.97485
z	3.32045	-2.88434	0.43611
μ [Debye]			4.17932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32602118	Eh
Final Single Point Energy	-1319.34657971
CPCM Dielectric	-0.02736034	Eh
Nuclear Repulsion	1727.55010694	Eh
Dispersion correction	-0.020558533	Eh

Report data

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