triadimenol_RS_CONF3_octanol

Title:	triadimenol_RS_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205692
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triadimenol_RS_CONF3_octanol
Cl	-5.657407	-0.173413	0.221483
O	2.026191	-2.247891	-0.956602
O	0.076487	-0.518326	-0.924701
N	1.238679	1.164230	0.170732
N	1.087813	1.748048	1.363653
N	1.495849	3.282004	-0.213068
C	3.582486	-1.028217	0.360441
C	2.363469	-0.937413	-0.585723
C	1.098986	-0.266182	0.001830
C	4.710646	-1.723253	-0.412172
C	4.092098	0.354424	0.775066
C	3.262386	-1.841754	1.616328
C	1.477587	2.093787	-0.762692
C	-1.231839	-0.409229	-0.574190
C	1.254467	3.014905	1.087029
C	-1.690732	0.046087	0.655425
C	-2.142354	-0.791895	-1.555793
C	-3.057479	0.113593	0.896115
C	-3.501304	-0.722592	-1.314569
C	-3.954273	-0.267686	-0.084281
H	2.670262	-0.349340	-1.465787
H	0.861800	-0.678148	0.986568
H	4.463403	-2.749011	-0.682733
H	4.958492	-1.184682	-1.330615
H	5.615427	-1.755013	0.197993
H	3.434154	0.861001	1.479863
H	4.249068	1.011442	-0.083401
H	5.056496	0.249503	1.276212
H	4.158936	-1.943277	2.231117
H	2.915365	-2.848154	1.380731
H	2.507207	-1.363579	2.243754
H	1.369604	-2.216214	-1.659911
H	1.623293	1.868587	-1.807526
H	1.197249	3.776645	1.848734
H	-1.021682	0.366860	1.441721
H	-1.782580	-1.148583	-2.512548
H	-3.407471	0.472568	1.854391
H	-4.198582	-1.024775	-2.084163

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	1.732929
O2	C8	1.403090
O2	H32	0.962680
O3	C9	1.402690
O3	C14	1.358851
N4	C9	1.447108
N4	C13	1.338818
N4	N5	1.336662
N5	C15	1.307372
N6	C15	1.349022
N6	C13	1.309305
C7	C8	1.545792
C7	C10	1.533868
C7	C11	1.530789
C7	C12	1.530215
C8	C9	1.547478
C8	H21	1.102027
C9	H22	1.093473
C10	H24	1.093171
C10	H25	1.091759
C10	H23	1.089271
C11	H27	1.092373
C11	H28	1.091888
C11	H26	1.089151
C12	H31	1.092067
C12	H29	1.091822
C12	H30	1.090308
C13	H33	1.078714
C14	C17	1.392485
C14	C16	1.389190
C15	H34	1.078757
C16	C18	1.389419
C16	H35	1.081103
C17	C19	1.381932
C17	H36	1.082610
C18	C20	1.382313
C18	H37	1.081504
C19	C20	1.387706
C19	H38	1.081567

Solvation input


CPCM Dielectric	-0.02409724Eh
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	-1319.32831537	Eh
Nuclear Repulsion	1724.29154793	Eh
Electronic Energy	-3043.61986330	Eh
One Electron Energy	-5228.68315659	Eh
Two Electron Energy	2185.06329330	Eh
Potential Energy	-2634.25570812	Eh
Kinetic Energy	1314.92739275	Eh
Virial Ratio	2.00334689
Dispersion correction	-0.020241319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.34152	-39.50977	0.83174
y	-7.85228	7.19005	-0.66223
z	2.74756	-3.41605	-0.66849
μ [Debye]			3.19218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32831537	Eh
CPCM Dielectric	-0.02409724	Eh
Nuclear Repulsion	1724.29154793	Eh
Dispersion correction	-0.020241319	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License