ethaboxam_CONF146_water

Title:	ethaboxam_CONF146_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396978
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_CONF146_water
S	-1.946004	1.293905	0.317402
S	3.233972	-1.238118	-0.814717
O	0.898524	-1.371988	0.982481
N	1.012901	0.853071	0.794691
N	-3.262355	-0.887654	-0.042034
N	-4.529769	1.060304	-0.300791
N	3.208305	-0.396617	3.141130
C	-1.992901	-1.260490	0.239172
C	-1.101645	-0.232204	0.455673
C	-1.681623	-2.722714	0.234562
C	2.445780	0.842530	0.966562
C	-3.394735	0.417862	-0.045687
C	0.316511	-0.313653	0.750765
C	3.241024	0.379342	-0.220496
C	-1.110097	-3.177055	-1.107226
C	-4.673828	2.498927	-0.198354
C	4.052580	1.176641	-0.971733
C	-6.050923	2.935690	-0.644938
C	4.676166	0.480745	-2.039589
C	2.833200	0.114565	2.180562
C	4.327590	-0.834185	-2.067810
H	-0.988423	-2.970440	1.034798
H	-2.607932	-3.262258	0.433981
H	2.739653	1.879149	1.148399
H	0.641291	1.709987	0.413719
H	-1.803910	-2.972686	-1.922880
H	-0.921133	-4.250491	-1.093669
H	-0.169276	-2.675881	-1.333876
H	-5.359922	0.494175	-0.404742
H	-4.496593	2.823684	0.831739
H	-3.917721	2.981420	-0.824103
H	4.198796	2.227400	-0.761453
H	-6.830245	2.486109	-0.029025
H	-6.137145	4.017068	-0.553625
H	-6.235807	2.670235	-1.685406
H	5.349992	0.938763	-2.748832
H	4.648437	-1.587452	-2.771928

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	1.749591
S1	C12	1.731504
S2	C14	1.723173
S2	C21	1.711550
O3	C13	1.229839
N4	H25	1.008731
N4	C11	1.443188
N4	C13	1.359461
N5	C8	1.352626
N5	C12	1.312216
N6	C16	1.449442
N6	H29	1.010179
N6	C12	1.328951
N7	C20	1.150957
C8	C10	1.494996
C8	C9	1.377890
C9	C13	1.450820
C10	H22	1.087323
C10	H23	1.090378
C10	C15	1.527568
C11	C14	1.502020
C11	H24	1.092705
C11	C20	1.467591
C14	C17	1.363329
C15	H26	1.090153
C15	H28	1.089812
C15	H27	1.090026
C16	H30	1.094519
C16	C18	1.512147
C16	H31	1.093645
C17	C19	1.418960
C17	H32	1.081523
C18	H34	1.088646
C18	H35	1.089597
C18	H33	1.090328
C19	H36	1.080207
C19	C21	1.360640
C21	H37	1.079878

Solvation input


CPCM Dielectric	-0.05182720Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1633.85159544	Eh
Nuclear Repulsion	1906.87987048	Eh
Electronic Energy	-3540.73146592	Eh
One Electron Energy	-6028.73612867	Eh
Two Electron Energy	2488.00466275	Eh
Potential Energy	-3262.73257996	Eh
Kinetic Energy	1628.88098452	Eh
Virial Ratio	2.00305155
Dispersion correction	-0.016497306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.87270	18.38963	-2.48306
y	4.35801	-0.48826	3.86975
z	-10.05609	7.50444	-2.55165
μ [Debye]			13.36596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85159544	Eh
Final Single Point Energy	-1633.86809275
CPCM Dielectric	-0.0518272	Eh
Nuclear Repulsion	1906.87987048	Eh
Dispersion correction	-0.016497306	Eh

Report data

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