ethaboxam_CONF249_octanol

Title:	ethaboxam_CONF249_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397024
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_CONF249_octanol
S	-2.090228	0.498020	1.351115
S	3.844590	0.836946	-1.327356
O	0.602955	-0.357760	1.818000
N	1.206322	-1.011844	-0.255733
N	-3.049960	-0.125700	-0.956552
N	-4.572311	0.941130	0.450447
N	3.650653	-3.084713	-1.320346
C	-1.763516	-0.537018	-0.967698
C	-1.053575	-0.282117	0.184570
C	-1.242829	-1.230218	-2.193455
C	2.577556	-1.208750	0.151879
C	-3.367576	0.440439	0.185357
C	0.298253	-0.546161	0.644119
C	3.421769	0.033893	0.136628
C	-2.317940	-1.656067	-3.181203
C	-4.956659	1.483803	1.736310
C	3.909530	0.695523	1.221674
C	-6.351648	2.066466	1.675965
C	4.636731	1.863478	0.869675
C	3.170921	-2.260538	-0.679748
C	4.677983	2.064790	-0.474708
H	-0.537596	-0.565648	-2.704404
H	-0.667934	-2.109048	-1.891307
H	2.581116	-1.590430	1.176410
H	1.025102	-0.921389	-1.244008
H	-2.863604	-0.804135	-3.583729
H	-3.040521	-2.333079	-2.726535
H	-1.855778	-2.179808	-4.018239
H	-5.280861	0.805793	-0.256262
H	-4.912072	0.704519	2.504271
H	-4.246807	2.263603	2.027565
H	3.755975	0.357859	2.237304
H	-6.408932	2.893922	0.968830
H	-7.086646	1.313964	1.387963
H	-6.633579	2.444736	2.657617
H	5.104725	2.523177	1.585922
H	5.160938	2.866847	-1.012695

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	1.744732
S1	C12	1.730296
S2	C21	1.711477
S2	C14	1.722475
O3	C13	1.227328
N4	C11	1.444023
N4	C13	1.360582
N4	H25	1.008816
N5	C12	1.313526
N5	C8	1.350646
N6	H29	1.009850
N6	C16	1.447640
N6	C12	1.331297
N7	C20	1.148814
C8	C9	1.377212
C8	C10	1.501373
C9	C13	1.452014
C10	C15	1.520808
C10	H22	1.095480
C10	H23	1.092767
C11	C20	1.466269
C11	H24	1.093323
C11	C14	1.502361
C14	C17	1.361246
C15	H28	1.090196
C15	H26	1.088836
C15	H27	1.089583
C16	H30	1.095005
C16	C18	1.512988
C16	H31	1.093987
C17	C19	1.420156
C17	H32	1.081249
C18	H35	1.089134
C18	H33	1.089956
C18	H34	1.090608
C19	H36	1.080385
C19	C21	1.359998
C21	H37	1.079801

Solvation input


CPCM Dielectric	-0.03705198Eh
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	-1633.85697370	Eh
Nuclear Repulsion	1868.80437645	Eh
Electronic Energy	-3502.66135015	Eh
One Electron Energy	-5951.77476305	Eh
Two Electron Energy	2449.11341290	Eh
Potential Energy	-3262.72675062	Eh
Kinetic Energy	1628.86977692	Eh
Virial Ratio	2.00306175
Dispersion correction	-0.015912795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.33171	23.18100	-2.15071
y	4.88530	-2.99540	1.88990
z	-2.20536	2.19535	-0.01001
μ [Debye]			7.27743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.8569737	Eh
Final Single Point Energy	-1633.8728865
CPCM Dielectric	-0.03705198	Eh
Nuclear Repulsion	1868.80437645	Eh
Dispersion correction	-0.015912795	Eh

Report data

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