triadimenol_RS_CONF20_octanol

Title:	triadimenol_RS_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433013
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_CONF20_octanol
Cl	-5.380498	-0.547355	0.279499
O	3.007854	-0.068814	-1.355380
O	0.411871	-0.465043	-0.600750
N	1.225123	1.614416	0.047377
N	1.234198	2.444995	1.093516
N	1.108801	3.593925	-0.821200
C	2.997712	-1.793560	0.407459
C	2.721405	-0.326160	-0.004672
C	1.303896	0.176647	0.253977
C	2.509071	-2.036444	1.836519
C	2.363436	-2.816067	-0.535702
C	4.518998	-1.987767	0.382572
C	1.153652	2.311319	-1.090935
C	-0.920678	-0.425356	-0.333509
C	1.165855	3.620489	0.524896
C	-1.725069	-1.174273	-1.188134
C	-1.498160	0.291733	0.707791
C	-3.094239	-1.214043	-1.002399
C	-2.873934	0.248810	0.893568
C	-3.664110	-0.500591	0.042580
H	3.346035	0.299753	0.650713
H	1.054292	0.022308	1.306909
H	2.893515	-1.288823	2.535486
H	1.419891	-2.038553	1.914692
H	2.848517	-3.011471	2.191123
H	2.712218	-3.818777	-0.279042
H	2.638057	-2.635586	-1.575581
H	1.276028	-2.831237	-0.474132
H	4.938883	-1.879911	-0.620092
H	4.781310	-2.990321	0.725659
H	5.028114	-1.275732	1.037053
H	3.959066	0.023458	-1.462034
H	1.124108	1.862040	-2.069920
H	1.149272	4.531315	1.103027
H	-1.275386	-1.731067	-2.000430
H	-0.918574	0.899618	1.388686
H	-3.709210	-1.801451	-1.670538
H	-3.314001	0.810930	1.705957

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	1.733293
O2	H32	0.961610
O2	C8	1.404526
O3	C14	1.359662
O3	C9	1.392133
N4	N5	1.335796
N4	C13	1.336614
N4	C9	1.454671
N5	C15	1.307588
N6	C15	1.347566
N6	C13	1.311429
C7	C8	1.549019
C7	C12	1.533834
C7	C10	1.529698
C7	C11	1.528849
C8	C9	1.526121
C8	H21	1.100663
C9	H22	1.093064
C10	H25	1.091625
C10	H24	1.091984
C10	H23	1.093293
C11	H27	1.090568
C11	H28	1.089255
C11	H26	1.092223
C12	H29	1.092370
C12	H30	1.091618
C12	H31	1.092949
C13	H33	1.077560
C14	C16	1.392230
C14	C17	1.389967
C15	H34	1.078941
C16	H35	1.082617
C16	C18	1.382283
C17	C19	1.388924
C17	H36	1.081232
C18	H37	1.081502
C18	C20	1.387713
C19	H38	1.081487
C19	C20	1.382086

Solvation input


CPCM Dielectric	-0.02556619Eh
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	-1319.32916562	Eh
Nuclear Repulsion	1730.70343788	Eh
Electronic Energy	-3050.03260350	Eh
One Electron Energy	-5241.96031661	Eh
Two Electron Energy	2191.92771311	Eh
Potential Energy	-2634.27734641	Eh
Kinetic Energy	1314.94818079	Eh
Virial Ratio	2.00333168
Dispersion correction	-0.020131120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.19856	-33.43748	1.76108
y	-14.76329	13.38075	-1.38254
z	3.82384	-3.36922	0.45462
μ [Debye]			5.80705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32916562	Eh
Final Single Point Energy	-1319.34929674
CPCM Dielectric	-0.02556619	Eh
Nuclear Repulsion	1730.70343788	Eh
Dispersion correction	-0.020131120	Eh

Report data

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