ethaboxam_CONF208_octanol

Title:	ethaboxam_CONF208_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397032
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_CONF208_octanol
S	-2.610767	-0.672641	-1.508373
S	3.308608	-1.331549	1.656405
O	0.104596	-1.549142	-1.900641
N	1.194093	-0.102539	-0.557579
N	-2.964817	0.855248	0.534249
N	-4.937115	0.299295	-0.574323
N	3.376498	0.519724	-3.105460
C	-1.627003	0.650023	0.448075
C	-1.217753	-0.138240	-0.598944
C	-0.777534	1.311184	1.487707
C	2.497954	-0.604091	-0.907176
C	-3.613901	0.237365	-0.421974
C	0.061085	-0.648550	-1.069799
C	3.463203	-0.390753	0.222274
C	-0.432857	2.751656	1.113230
C	-5.801518	0.981016	0.371513
C	4.470063	0.518676	0.332924
C	-6.070720	0.180768	1.633625
C	5.131247	0.450766	1.589391
C	3.000747	0.026956	-2.137995
C	4.606212	-0.502401	2.403886
H	-1.340420	1.310521	2.422425
H	0.128721	0.737247	1.682268
H	2.409752	-1.671418	-1.129493
H	1.170453	0.787725	-0.084549
H	0.163756	3.217269	1.897915
H	-1.336149	3.347847	0.981766
H	0.136561	2.808610	0.183615
H	-5.375014	-0.264846	-1.284723
H	-5.357818	1.945519	0.619209
H	-6.734861	1.187286	-0.151154
H	4.738221	1.216172	-0.449136
H	-6.741807	0.736334	2.290254
H	-6.543963	-0.774948	1.405117
H	-5.151707	-0.015361	2.186126
H	5.958009	1.086855	1.870613
H	4.913012	-0.764773	3.405490

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	1.736275
S1	C9	1.747322
S2	C21	1.711721
S2	C14	1.722129
O3	C13	1.226074
N4	C13	1.358015
N4	C11	1.440078
N4	H25	1.008408
N5	C12	1.310516
N5	C8	1.356204
N6	C12	1.333394
N6	H29	1.007313
N6	C16	1.451393
N7	C20	1.148912
C8	C9	1.372987
C8	C10	1.496518
C9	C13	1.455179
C10	C15	1.527742
C10	H22	1.091118
C10	H23	1.090209
C11	C20	1.471712
C11	H24	1.093797
C11	C14	1.500958
C14	C17	1.361276
C15	H27	1.090258
C15	H26	1.090171
C15	H28	1.091634
C16	H30	1.090178
C16	H31	1.089430
C16	C18	1.518484
C17	C19	1.421438
C17	H32	1.081678
C18	H33	1.090950
C18	H35	1.090096
C18	H34	1.090673
C19	H36	1.080384
C19	C21	1.359261
C21	H37	1.079896

Solvation input


CPCM Dielectric	-0.03786691Eh
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	-1633.85747405	Eh
Nuclear Repulsion	1878.69753579	Eh
Electronic Energy	-3512.55500984	Eh
One Electron Energy	-5971.25479477	Eh
Two Electron Energy	2458.69978493	Eh
Potential Energy	-3262.72733101	Eh
Kinetic Energy	1628.86985696	Eh
Virial Ratio	2.00306201
Dispersion correction	-0.017047337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.94859	16.47996	-1.46863
y	13.73580	-12.78042	0.95538
z	15.18332	-12.42143	2.76189
μ [Debye]			8.31353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85747405	Eh
Final Single Point Energy	-1633.87452139
CPCM Dielectric	-0.03786691	Eh
Nuclear Repulsion	1878.69753579	Eh
Dispersion correction	-0.017047337	Eh

Report data

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