ethaboxam_CONF239_water

Title:	ethaboxam_CONF239_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/274267
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16N4OS2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

37
ethaboxam_CONF239_water
S	-2.572552	0.337978	-1.353536
S	3.141451	-1.909870	0.802742
O	0.119513	0.032794	-2.297353
N	1.269120	0.224355	-0.364472
N	-2.839845	0.260269	1.209725
N	-4.852868	0.381065	0.038072
N	3.362624	2.439444	-1.888855
C	-1.511448	0.206156	0.974903
C	-1.144349	0.246435	-0.353545
C	-0.576507	0.099019	2.143010
C	2.544196	0.106177	-1.020827
C	-3.525895	0.329307	0.088615
C	0.108967	0.168359	-1.074326
C	3.567747	-0.514902	-0.113783
C	-1.243304	-0.241703	3.465355
C	-5.609915	0.425937	-1.195762
C	4.876658	-0.186689	0.061668
C	-7.095319	0.372787	-0.914185
C	5.547517	-1.074673	0.947113
C	3.014739	1.411269	-1.507680
C	4.732222	-2.052808	1.421559
H	0.182180	-0.656684	1.927173
H	-0.037227	1.046488	2.248910
H	2.415180	-0.523743	-1.906026
H	1.278235	0.590841	0.575726
H	-0.483974	-0.314319	4.243347
H	-1.763231	-1.197857	3.421209
H	-1.958725	0.518608	3.772509
H	-5.347525	0.379421	0.918292
H	-5.369663	1.339261	-1.748735
H	-5.326079	-0.419096	-1.830866
H	5.356219	0.653815	-0.420762
H	-7.646705	0.409187	-1.851976
H	-7.369834	-0.547962	-0.399717
H	-7.415902	1.217775	-0.304685
H	6.588141	-0.979322	1.220622
H	4.975267	-2.844634	2.113768

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	1.745888
S1	C12	1.728797
S2	C14	1.722696
S2	C21	1.712868
O3	C13	1.230563
N4	C11	1.438953
N4	C13	1.361243
N4	H25	1.009142
N5	C8	1.350077
N5	C12	1.316176
N6	C16	1.448268
N6	C12	1.328944
N6	H29	1.009691
N7	C20	1.150418
C8	C10	1.500022
C8	C9	1.378825
C9	C13	1.447903
C10	C15	1.519640
C10	H23	1.095324
C10	H22	1.092373
C11	C14	1.502040
C11	C20	1.470273
C11	H24	1.094085
C14	C17	1.360792
C15	H26	1.089553
C15	H27	1.089267
C15	H28	1.088230
C16	C18	1.512791
C16	H31	1.094532
C16	H30	1.094377
C17	C19	1.422174
C17	H32	1.081279
C18	H35	1.090077
C18	H34	1.089869
C18	H33	1.088487
C19	C21	1.358879
C19	H36	1.080184
C21	H37	1.079450

Solvation input


CPCM Dielectric	-0.04455663Eh
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	-1633.85184592	Eh
Nuclear Repulsion	1866.96205592	Eh
Electronic Energy	-3500.81390184	Eh
One Electron Energy	-5947.79374611	Eh
Two Electron Energy	2446.97984427	Eh
Potential Energy	-3262.70895249	Eh
Kinetic Energy	1628.85710656	Eh
Virial Ratio	2.00306641
Dispersion correction	-0.016017597	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.57366	18.97581	-1.59786
y	-0.55573	-0.65262	-1.20835
z	12.21229	-9.74213	2.47016
μ [Debye]			8.08394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85184592	Eh
CPCM Dielectric	-0.04455663	Eh
Nuclear Repulsion	1866.96205592	Eh
Dispersion correction	-0.016017597	Eh

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