ethaboxam_CONF125_octanol

Title:	ethaboxam_CONF125_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397057
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_CONF125_octanol
S	-2.684432	-0.190909	-1.175151
S	2.930033	-1.814420	0.862857
O	0.000003	-0.537011	-2.108761
N	1.154944	0.269828	-0.340191
N	-2.912860	0.157692	1.366439
N	-4.951225	-0.039087	0.258193
N	3.286267	2.589399	-1.613496
C	-1.582645	0.134764	1.111594
C	-1.238648	-0.022325	-0.209358
C	-0.668678	0.280503	2.287996
C	2.430729	0.193166	-0.998283
C	-3.619320	0.001903	0.271871
C	0.004679	-0.120184	-0.956935
C	3.451358	-0.536606	-0.166745
C	-0.465164	1.741730	2.684344
C	-5.760883	-0.102585	-0.939660
C	4.805702	-0.406322	-0.154220
C	-5.934156	1.236832	-1.636978
C	5.434451	-1.351800	0.701056
C	2.916059	1.536109	-1.343239
C	4.542921	-2.175966	1.312541
H	-1.121182	-0.256924	3.123118
H	0.291002	-0.203635	2.105231
H	2.283428	-0.338139	-1.943683
H	1.117082	0.801611	0.515780
H	0.004147	2.318819	1.885562
H	0.173133	1.811667	3.565170
H	-1.415859	2.219419	2.922036
H	-5.407101	0.146163	1.139391
H	-5.329538	-0.839624	-1.622840
H	-6.731897	-0.499789	-0.647647
H	5.344532	0.333316	-0.731084
H	-4.980252	1.663173	-1.949248
H	-6.548350	1.113320	-2.529645
H	-6.430347	1.956650	-0.985376
H	6.502766	-1.408298	0.853249
H	4.744857	-2.970785	2.014846

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	C9	1.746845
S1	C12	1.733512
S2	C21	1.712991
S2	C14	1.721821
O3	C13	1.224937
N4	C13	1.362201
N4	H25	1.008421
N4	C11	1.437564
N5	C8	1.354601
N5	C12	1.312035
N6	H29	1.009282
N6	C12	1.332606
N6	C16	1.447215
N7	C20	1.148700
C8	C9	1.374018
C8	C10	1.496829
C9	C13	1.454067
C10	C15	1.527643
C10	H22	1.091337
C10	H23	1.090311
C11	C20	1.469025
C11	H24	1.094424
C11	C14	1.505226
C14	C17	1.360654
C15	H28	1.090186
C15	H27	1.090032
C15	H26	1.091484
C16	H30	1.093627
C16	H31	1.088995
C16	C18	1.519972
C17	C19	1.421531
C17	H32	1.081746
C18	H33	1.090510
C18	H35	1.090380
C18	H34	1.090570
C19	H36	1.080579
C19	C21	1.359408
C21	H37	1.079698

Solvation input


CPCM Dielectric	-0.03644398Eh
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	-1633.85641730	Eh
Nuclear Repulsion	1889.34527180	Eh
Electronic Energy	-3523.20168910	Eh
One Electron Energy	-5992.48132973	Eh
Two Electron Energy	2469.27964063	Eh
Potential Energy	-3262.72047630	Eh
Kinetic Energy	1628.86405900	Eh
Virial Ratio	2.00306493
Dispersion correction	-0.016994648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.17283	14.65801	-1.51482
y	6.50457	-7.26290	-0.75833
z	8.00889	-6.12920	1.87969
μ [Debye]			6.43180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.8564173	Eh
Final Single Point Energy	-1633.87341195
CPCM Dielectric	-0.03644398	Eh
Nuclear Repulsion	1889.3452718	Eh
Dispersion correction	-0.016994648	Eh

Report data

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