triadimenol_RS_CONF44_octanol

Title:	triadimenol_RS_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433009
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triadimenol_RS_CONF44_octanol
Cl	-5.495092	0.227740	0.198624
O	2.252247	-2.239429	-1.078924
O	0.152007	-0.698553	-1.055315
N	1.098989	1.001559	0.201706
N	1.542632	1.873400	-0.707725
N	0.677625	2.949572	1.055837
C	3.553340	-1.077374	0.535311
C	2.454332	-0.956667	-0.545324
C	1.095784	-0.419060	-0.046585
C	3.842162	0.265338	1.212022
C	3.182330	-2.107226	1.605546
C	4.838264	-1.528904	-0.169013
C	0.572397	1.659290	1.242729
C	-1.158846	-0.480841	-0.729821
C	1.275570	3.025658	-0.151889
C	-1.846982	0.531444	-1.381724
C	-1.802054	-1.272858	0.212405
C	-3.187814	0.747982	-1.102907
C	-3.138740	-1.052255	0.502779
C	-3.821949	-0.043090	-0.158468
H	2.816044	-0.264223	-1.318716
H	0.809490	-0.895513	0.896631
H	3.054121	0.577693	1.897161
H	4.752036	0.182595	1.809335
H	4.004222	1.067445	0.489755
H	3.998863	-2.207093	2.322512
H	2.998375	-3.095483	1.185602
H	2.299598	-1.819209	2.179499
H	5.155714	-0.802391	-0.920792
H	4.725322	-2.493205	-0.663308
H	5.650768	-1.623965	0.553682
H	1.732839	-2.167139	-1.885095
H	0.143940	1.160955	2.098795
H	1.521620	3.959623	-0.632592
H	-1.340400	1.147370	-2.113623
H	-1.275299	-2.074738	0.714972
H	-3.724734	1.534448	-1.615552
H	-3.639850	-1.671193	1.234490

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	1.732129
O2	H32	0.961729
O2	C8	1.403939
O3	C9	1.409386
O3	C14	1.368094
N4	C13	1.339268
N4	C9	1.442157
N4	N5	1.335661
N5	C15	1.306895
N6	C15	1.349789
N6	C13	1.307987
C7	C10	1.531088
C7	C8	1.546014
C7	C12	1.533291
C7	C11	1.530897
C8	H21	1.099295
C8	C9	1.543831
C9	H22	1.094819
C10	H25	1.091471
C10	H24	1.091558
C10	H23	1.089949
C11	H26	1.091210
C11	H28	1.091600
C11	H27	1.089424
C12	H31	1.091553
C12	H30	1.089477
C12	H29	1.092597
C13	H33	1.079241
C14	C17	1.388811
C14	C16	1.386806
C15	H34	1.078845
C16	H35	1.082435
C16	C18	1.386527
C17	H36	1.083077
C17	C19	1.385537
C18	H37	1.081488
C18	C20	1.385600
C19	H38	1.081479
C19	C20	1.386519

Solvation input


CPCM Dielectric	-0.02537646Eh
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	-1319.32718741	Eh
Nuclear Repulsion	1737.96332950	Eh
Electronic Energy	-3057.29051691	Eh
One Electron Energy	-5256.39646625	Eh
Two Electron Energy	2199.10594934	Eh
Potential Energy	-2634.27526584	Eh
Kinetic Energy	1314.94807843	Eh
Virial Ratio	2.00333025
Dispersion correction	-0.020804896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.32219	-38.90569	0.41649
y	-9.24431	8.46439	-0.77992
z	5.59489	-5.26785	0.32704
μ [Debye]			2.39617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32718741	Eh
Final Single Point Energy	-1319.34799231
CPCM Dielectric	-0.02537646	Eh
Nuclear Repulsion	1737.9633295	Eh
Dispersion correction	-0.020804896	Eh

Report data

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