ethaboxam_CONF13_gas

Title:	ethaboxam_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397104
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_CONF13_gas
S	-1.872202	0.943845	-0.425958
S	3.006613	-0.143151	1.697375
O	0.463637	-2.246453	-0.495544
N	0.948552	-0.075776	-0.859726
N	-3.590511	-0.917407	-0.014565
N	-4.526726	1.214194	-0.059880
N	3.161514	0.476666	-3.368703
C	-2.395574	-1.541033	-0.166868
C	-1.321098	-0.715816	-0.394820
C	-2.372007	-3.029627	-0.032313
C	2.360180	-0.315104	-1.006563
C	-3.482934	0.372955	-0.130326
C	0.075356	-1.096606	-0.580851
C	3.172419	0.362619	0.062239
C	-2.074238	-3.458115	1.403703
C	-4.416568	2.651818	0.011093
C	4.054894	1.393456	-0.052289
C	-4.024571	3.177931	1.385389
C	4.604848	1.781278	1.198276
C	2.813353	0.116599	-2.334729
C	4.124418	1.037240	2.229587
H	-3.354875	-3.398420	-0.328507
H	-1.633898	-3.462709	-0.702873
H	2.495398	-1.399886	-0.952247
H	0.651211	0.885866	-0.869695
H	-1.077131	-3.141540	1.704884
H	-2.121200	-4.543314	1.493354
H	-2.797081	-3.033316	2.100261
H	-5.396278	0.776717	0.197329
H	-3.700559	2.985233	-0.745482
H	-5.377985	3.066026	-0.292321
H	4.310677	1.855855	-0.995649
H	-4.765143	2.903772	2.136663
H	-3.059886	2.783471	1.703860
H	-3.950855	4.265388	1.368754
H	5.323859	2.577739	1.320049
H	4.372109	1.119216	3.276098

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	C12	1.734293
S1	C9	1.749045
S2	C14	1.719583
S2	C21	1.710573
O3	C13	1.216630
N4	C13	1.371983
N4	C11	1.439282
N4	H25	1.006611
N5	C8	1.356459
N5	C12	1.300003
N6	C16	1.443584
N6	C12	1.342441
N6	H29	1.006808
N7	C20	1.148898
C8	C10	1.494849
C8	C9	1.373843
C9	C13	1.459347
C10	H23	1.087205
C10	H22	1.090765
C10	C15	1.527878
C11	C14	1.503788
C11	H24	1.094526
C11	C20	1.468250
C14	C17	1.361802
C15	H27	1.089908
C15	H28	1.090023
C15	H26	1.088647
C16	H30	1.093728
C16	H31	1.089932
C16	C18	1.522874
C17	C19	1.420130
C17	H32	1.081280
C18	H35	1.090080
C18	H34	1.089789
C18	H33	1.089965
C19	H36	1.079887
C19	C21	1.359415
C21	H37	1.078544

Total SCF energy

	Value	Units
Total Energy	-1633.82901148	Eh
Nuclear Repulsion	1890.73606000	Eh
Electronic Energy	-3524.56507148	Eh
One Electron Energy	-5995.14271734	Eh
Two Electron Energy	2470.57764586	Eh
Potential Energy	-3262.75473571	Eh
Kinetic Energy	1628.92572424	Eh
Virial Ratio	2.00301014
Dispersion correction	-0.016436709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.99234	16.59485	-1.39749
y	3.33433	-1.55190	1.78243
z	9.60096	-8.04482	1.55614
μ [Debye]			6.98492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.82901148	Eh
Final Single Point Energy	-1633.84544819
Nuclear Repulsion	1890.73606	Eh
Dispersion correction	-0.016436709	Eh

Report data

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