ethaboxam_CONF88_water

Title:	ethaboxam_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/274238
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16N4OS2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

37
ethaboxam_CONF88_water
S	-1.959408	0.690124	0.811505
S	3.525921	2.033808	0.236095
O	0.883430	-1.681518	-0.591506
N	0.943012	-0.180486	1.067394
N	-3.246399	-0.571424	-1.023564
N	-4.503324	1.055355	0.082922
N	3.137968	-2.783475	1.572911
C	-1.991573	-1.075049	-1.036692
C	-1.117809	-0.529209	-0.120765
C	-1.704111	-2.183508	-1.998201
C	2.373485	-0.306341	1.224597
C	-3.383732	0.369651	-0.120206
C	0.285652	-0.842286	0.078608
C	3.178209	0.348615	0.133590
C	-1.821102	-3.553589	-1.332259
C	-4.666921	2.053365	1.120329
C	3.674323	-0.183790	-1.018447
C	-5.941242	2.841498	0.906470
C	4.339344	0.777399	-1.824424
C	2.777345	-1.706664	1.386941
C	4.332473	2.020665	-1.271763
H	-2.426605	-2.115382	-2.811676
H	-0.715861	-2.067487	-2.437345
H	2.611535	0.168412	2.180712
H	0.513991	0.554583	1.607639
H	-2.814334	-3.703970	-0.909023
H	-1.093502	-3.672570	-0.530098
H	-1.647073	-4.345146	-2.060921
H	-5.317056	0.760631	-0.437971
H	-4.679200	1.580216	2.106982
H	-3.811611	2.734549	1.098882
H	3.578896	-1.225691	-1.288680
H	-6.058078	3.570680	1.706274
H	-5.921496	3.379575	-0.040824
H	-6.816916	2.191646	0.917018
H	4.799957	0.550718	-2.774913
H	4.763178	2.928656	-1.666161

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	1.750483
S1	C12	1.731903
S2	C14	1.723742
S2	C21	1.710069
O3	C13	1.229106
N4	C11	1.444578
N4	C13	1.359338
N4	H25	1.008092
N5	C8	1.352183
N5	C12	1.311693
N6	C16	1.448793
N6	C12	1.328509
N6	H29	1.010125
N7	C20	1.150720
C8	C10	1.495264
C8	C9	1.378524
C9	C13	1.451713
C10	C15	1.527838
C10	H22	1.090129
C10	H23	1.087633
C11	C14	1.505604
C11	C20	1.466412
C11	H24	1.093716
C14	C17	1.362635
C15	H26	1.090070
C15	H28	1.089861
C15	H27	1.089505
C16	C18	1.513533
C16	H30	1.094306
C16	H31	1.093630
C17	C19	1.419766
C17	H32	1.080597
C18	H35	1.090515
C18	H34	1.089625
C18	H33	1.088597
C19	C21	1.360585
C19	H36	1.080268
C21	H37	1.079585

Solvation input


CPCM Dielectric	-0.04956185Eh
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	-1633.85085994	Eh
Nuclear Repulsion	1889.32668529	Eh
Electronic Energy	-3523.17754523	Eh
One Electron Energy	-5993.44009144	Eh
Two Electron Energy	2470.26254621	Eh
Potential Energy	-3262.71287785	Eh
Kinetic Energy	1628.86201791	Eh
Virial Ratio	2.00306278
Dispersion correction	-0.016550333	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.15301	20.60440	-2.54861
y	0.93626	3.10991	4.04617
z	-4.85432	5.81850	0.96418
μ [Debye]			12.39932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85085994	Eh
CPCM Dielectric	-0.04956185	Eh
Nuclear Repulsion	1889.32668529	Eh
Dispersion correction	-0.016550333	Eh

Report data

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