ethaboxam_CONF203_octanol

Title:	ethaboxam_CONF203_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397035
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_CONF203_octanol
S	-2.168989	-0.761117	1.372845
S	3.254723	-0.312050	1.763406
O	0.412822	-1.893460	0.795016
N	1.088162	-0.518217	-0.866416
N	-3.101644	0.782075	-0.465995
N	-4.577792	0.431864	1.303495
N	3.384949	-1.188667	-3.243408
C	-1.847737	0.447230	-0.858834
C	-1.158260	-0.367749	0.003566
C	-1.379342	1.000140	-2.167258
C	2.442872	-1.017893	-0.811284
C	-3.412348	0.237440	0.684546
C	0.157918	-0.985907	0.011043
C	3.342073	-0.176570	0.050364
C	-0.882637	2.438652	-2.037052
C	-5.665352	1.180816	0.701421
C	4.224256	0.790401	-0.327321
C	-6.421223	0.407476	-0.365581
C	4.838866	1.431000	0.781862
C	2.973701	-1.110756	-2.173903
C	4.406838	0.936860	1.973079
H	-0.609279	0.367639	-2.608922
H	-2.225174	0.975518	-2.856913
H	2.405948	-2.040784	-0.427352
H	0.981888	0.412238	-1.243527
H	-1.664240	3.089549	-1.644616
H	-0.581387	2.827055	-3.009986
H	-0.023255	2.513232	-1.367986
H	-4.780284	-0.092262	2.139750
H	-6.337743	1.460074	1.511569
H	-5.266813	2.107507	0.288118
H	4.432745	1.043035	-1.358633
H	-7.238303	1.015416	-0.756689
H	-5.773841	0.142718	-1.201412
H	-6.851649	-0.509265	0.039192
H	5.569518	2.222087	0.692565
H	4.709143	1.237557	2.965406

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	1.736898
S1	C9	1.746779
S2	C14	1.720610
S2	C21	1.712048
O3	C13	1.226068
N4	H25	1.009581
N4	C11	1.444976
N4	C13	1.361625
N5	C8	1.355996
N5	C12	1.310309
N6	C12	1.333851
N6	H29	1.007489
N6	C16	1.451278
N7	C20	1.148493
C8	C9	1.372335
C8	C10	1.495686
C9	C13	1.454132
C10	H22	1.090010
C10	C15	1.527412
C10	H23	1.091633
C11	H24	1.093194
C11	C20	1.465310
C11	C14	1.502938
C14	C17	1.362324
C15	H26	1.090218
C15	H27	1.090050
C15	H28	1.091673
C16	H31	1.090142
C16	H30	1.089236
C16	C18	1.519174
C17	H32	1.082079
C17	C19	1.420704
C18	H35	1.090652
C18	H34	1.089869
C18	H33	1.090952
C19	H36	1.080576
C19	C21	1.360081
C21	H37	1.080055

Solvation input


CPCM Dielectric	-0.03598780Eh
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	-1633.85689832	Eh
Nuclear Repulsion	1890.63228231	Eh
Electronic Energy	-3524.48918064	Eh
One Electron Energy	-5995.34396024	Eh
Two Electron Energy	2470.85477960	Eh
Potential Energy	-3262.73020795	Eh
Kinetic Energy	1628.87330962	Eh
Virial Ratio	2.00305953
Dispersion correction	-0.016985618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.50808	19.74158	-1.76650
y	15.36558	-13.33859	2.02699
z	-8.57937	9.70642	1.12705
μ [Debye]			7.41032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85689832	Eh
Final Single Point Energy	-1633.87388394
CPCM Dielectric	-0.0359878	Eh
Nuclear Repulsion	1890.63228231	Eh
Dispersion correction	-0.016985618	Eh

Report data

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