ethaboxam_CONF45_octanol

Title:	ethaboxam_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397012
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16N4OS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
ethaboxam_CONF45_octanol
S	-1.673598	0.867178	-0.114238
S	2.815236	0.689307	1.652395
O	0.594056	-2.377720	-0.134738
N	1.112443	-0.235076	-0.605071
N	-3.406801	-0.949278	0.439355
N	-4.296957	1.202562	0.307234
N	3.150515	0.037170	-3.310718
C	-2.227254	-1.594477	0.296986
C	-1.146716	-0.800583	-0.020280
C	-2.238710	-3.082781	0.447062
C	2.500620	-0.521694	-0.838204
C	-3.286504	0.340337	0.245420
C	0.226415	-1.216382	-0.253748
C	3.410062	0.214929	0.110735
C	-2.394885	-3.785372	-0.899922
C	-4.158072	2.638802	0.184066
C	4.729072	0.518362	-0.031869
C	-5.517083	3.295734	0.069202
C	5.269359	1.144415	1.123740
C	2.859864	-0.209768	-2.227184
C	4.348184	1.297961	2.112312
H	-1.334847	-3.428336	0.943149
H	-3.081813	-3.342506	1.088839
H	2.636266	-1.600330	-0.710736
H	0.816981	0.715379	-0.775877
H	-2.442062	-4.865922	-0.761282
H	-1.557564	-3.571150	-1.563673
H	-3.311216	-3.475173	-1.403616
H	-5.182719	0.825847	0.614947
H	-3.616277	3.045910	1.044125
H	-3.568158	2.867331	-0.708478
H	5.301280	0.305357	-0.925023
H	-6.132225	3.097437	0.948176
H	-5.398973	4.375081	-0.015019
H	-6.053268	2.945714	-0.813109
H	6.296372	1.469513	1.208006
H	4.483604	1.749903	3.083704

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C12	1.734469
S1	C9	1.751531
S2	C14	1.719177
S2	C21	1.712283
O3	C13	1.223940
N4	C13	1.368004
N4	C11	1.436501
N4	H25	1.009870
N5	C8	1.351992
N5	C12	1.309652
N6	C16	1.448187
N6	H29	1.010532
N6	C12	1.329762
N7	C20	1.148696
C8	C10	1.495895
C8	C9	1.377856
C9	C13	1.453577
C10	H23	1.090943
C10	C15	1.527217
C10	H22	1.087418
C11	C14	1.506713
C11	C20	1.468203
C11	H24	1.094579
C14	C17	1.360954
C15	H27	1.089754
C15	H26	1.090429
C15	H28	1.090685
C16	H30	1.094980
C16	H31	1.094010
C16	C18	1.513824
C17	C19	1.421015
C17	H32	1.081904
C18	H34	1.089051
C18	H35	1.090175
C18	H33	1.091016
C19	H36	1.080530
C19	C21	1.359932
C21	H37	1.079904

Solvation input


CPCM Dielectric	-0.03409677Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1633.85622820	Eh
Nuclear Repulsion	1877.69037076	Eh
Electronic Energy	-3511.54659896	Eh
One Electron Energy	-5969.27720993	Eh
Two Electron Energy	2457.73061097	Eh
Potential Energy	-3262.71640449	Eh
Kinetic Energy	1628.86017630	Eh
Virial Ratio	2.00306721
Dispersion correction	-0.015976183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.01087	19.34407	-1.66681
y	1.31083	1.26181	2.57264
z	0.74521	0.78331	1.52851
μ [Debye]			8.70657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.8562282	Eh
Final Single Point Energy	-1633.87220438
CPCM Dielectric	-0.03409677	Eh
Nuclear Repulsion	1877.69037076	Eh
Dispersion correction	-0.015976183	Eh

Report data

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