ethaboxam_CONF65_octanol

Title:	ethaboxam_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397007
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_CONF65_octanol
S	-1.758696	0.947390	-0.348140
S	3.602551	-0.345831	1.720021
O	0.475301	-2.303497	-0.502080
N	1.068374	-0.127953	-0.564638
N	-3.452647	-0.826043	0.424228
N	-4.358547	1.310526	0.187573
N	3.051878	0.299996	-3.282233
C	-2.278170	-1.479210	0.264543
C	-1.217874	-0.706593	-0.150168
C	-2.273235	-2.951182	0.526857
C	2.459026	-0.397125	-0.829090
C	-3.347193	0.446719	0.137770
C	0.150758	-1.126085	-0.415310
C	3.363225	0.303655	0.143330
C	-2.616622	-3.750096	-0.728362
C	-4.229374	2.735684	-0.031179
C	4.023273	1.485021	-0.010086
C	-5.594278	3.388687	-0.078410
C	4.732306	1.870791	1.158872
C	2.800184	-0.006548	-2.204095
C	4.589891	0.976873	2.173418
H	-1.310818	-3.272275	0.919505
H	-3.020039	-3.151476	1.296942
H	2.605731	-1.479502	-0.772487
H	0.838889	0.836078	-0.373330
H	-2.659378	-4.815277	-0.499025
H	-1.870540	-3.606431	-1.509463
H	-3.587184	-3.458245	-1.131103
H	-5.225519	0.954337	0.565241
H	-3.622982	3.191761	0.758249
H	-3.711528	2.909715	-0.978840
H	4.009323	2.065253	-0.923028
H	-6.131882	3.256618	0.861298
H	-5.486265	4.458585	-0.250190
H	-6.202544	2.977700	-0.884057
H	5.320447	2.773741	1.236749
H	5.018787	1.021104	3.163490

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	1.751383
S1	C12	1.734965
S2	C21	1.711711
S2	C14	1.721936
O3	C13	1.224400
N4	C11	1.440938
N4	C13	1.364033
N4	H25	1.009266
N5	C12	1.308855
N5	C8	1.353338
N6	H29	1.010517
N6	C16	1.447623
N6	C12	1.330969
N7	C20	1.148782
C8	C10	1.495170
C8	C9	1.375918
C9	C13	1.455825
C10	H23	1.091268
C10	C15	1.527008
C10	H22	1.087897
C11	H24	1.093740
C11	C20	1.469550
C11	C14	1.501422
C14	C17	1.361920
C15	H27	1.089677
C15	H28	1.090581
C15	H26	1.090428
C16	H30	1.094949
C16	H31	1.093852
C16	C18	1.513805
C17	C19	1.420566
C17	H32	1.081816
C18	H34	1.088971
C18	H35	1.089938
C18	H33	1.090647
C19	C21	1.359660
C19	H36	1.080414
C21	H37	1.079885

Solvation input


CPCM Dielectric	-0.03460153Eh
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	-1633.85752081	Eh
Nuclear Repulsion	1863.80574548	Eh
Electronic Energy	-3497.66326629	Eh
One Electron Energy	-5941.52578543	Eh
Two Electron Energy	2443.86251914	Eh
Potential Energy	-3262.71978044	Eh
Kinetic Energy	1628.86225963	Eh
Virial Ratio	2.00306672
Dispersion correction	-0.015819503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.39219	21.85189	-1.54030
y	4.05322	-1.18459	2.86863
z	1.71531	0.30753	2.02284
μ [Debye]			9.74323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85752081	Eh
Final Single Point Energy	-1633.87334032
CPCM Dielectric	-0.03460153	Eh
Nuclear Repulsion	1863.80574548	Eh
Dispersion correction	-0.015819503	Eh

Report data

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