triadimenol_RR_CONF27_gas

Title:	triadimenol_RR_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465970
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H19ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
triadimenol_RR_CONF27_gas
Cl	5.483721	-1.034031	0.446680
O	-2.665746	0.568200	-1.702335
O	0.060189	0.523651	-1.130488
N	-1.191143	-0.728266	0.377782
N	-1.949071	-1.581532	-0.321057
N	-1.142777	-2.668453	1.385953
C	-3.193445	1.756312	0.354256
C	-2.104436	1.351577	-0.661270
C	-0.868673	0.625958	-0.108970
C	-4.147370	2.709480	-0.376097
C	-4.007296	0.579436	0.900118
C	-2.546276	2.511337	1.518991
C	-0.695726	-1.426803	1.394532
C	1.338224	0.158564	-0.744047
C	-1.919622	-2.739568	0.319690
C	2.163386	1.080020	-0.118031
C	1.782452	-1.125811	-1.009227
C	3.445336	0.709554	0.251938
C	3.067502	-1.495910	-0.643130
C	3.892984	-0.578868	-0.008779
H	-1.698813	2.286117	-1.068935
H	-0.471370	1.145449	0.767857
H	-3.625733	3.592867	-0.749855
H	-4.645921	2.228619	-1.216803
H	-4.922373	3.058730	0.306069
H	-4.814709	0.965320	1.522716
H	-3.431304	-0.089714	1.542077
H	-4.481738	-0.003008	0.109767
H	-1.895802	3.320187	1.177858
H	-1.966669	1.862776	2.179905
H	-3.316952	2.967424	2.139749
H	-2.263630	0.800946	-2.544967
H	-0.017962	-1.001867	2.119284
H	-2.469254	-3.608348	-0.008441
H	1.827971	2.095212	0.055940
H	1.146211	-1.831085	-1.529074
H	4.100016	1.425207	0.729153
H	3.426735	-2.492968	-0.856116
H	-2.476371	-1.204713	-1.116531

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.716118
O2	H32	0.962235
O2	C8	1.418649
O3	C9	1.384468
O3	C14	1.384196
N4	C13	1.329350
N4	C9	1.474733
N4	N5	1.338243
N5	H39	1.026069
N5	C15	1.323809
N6	C13	1.319706
N6	C15	1.321159
C7	C12	1.531502
C7	C8	1.543063
C7	C10	1.533596
C7	C11	1.531455
C8	C9	1.535796
C8	H21	1.097308
C9	H22	1.093868
C10	H25	1.089934
C10	H23	1.091867
C10	H24	1.089297
C11	H26	1.090161
C11	H27	1.091623
C11	H28	1.090409
C12	H29	1.092578
C12	H30	1.092421
C12	H31	1.089632
C13	H33	1.079444
C14	C16	1.386315
C14	C17	1.384658
C15	H34	1.079140
C16	C18	1.384745
C16	H35	1.083228
C17	C19	1.386490
C17	H36	1.082800
C18	C20	1.388666
C18	H37	1.080971
C19	C20	1.387367
C19	H38	1.080988

Total SCF energy

	Value	Units
Total Energy	-1319.67038366	Eh
Nuclear Repulsion	1766.19528484	Eh
Electronic Energy	-3085.86566850	Eh
One Electron Energy	-5291.43458442	Eh
Two Electron Energy	2205.56891592	Eh
Potential Energy	-2634.97165107	Eh
Kinetic Energy	1315.30126741	Eh
Virial Ratio	2.00332176

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-38.27314	35.56481	-2.70833
y	17.26286	-17.31053	-0.04767
z	2.30726	-2.58635	-0.27909
μ [Debye]			6.92154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.67038366	Eh
Dispersion correction	-0.02194657	Eh
Final Single Point Energy	-1319.69233023	Eh
Nuclear Repulsion	1766.19528484	Eh

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