ethaboxam_CONF119_gas

Title:	ethaboxam_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397105
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_CONF119_gas
S	-2.516109	0.362248	-1.243259
S	3.895042	-0.703238	1.343951
O	0.267954	0.260483	-2.068614
N	1.238502	0.808676	-0.105249
N	-2.867438	0.057373	1.288253
N	-4.853848	0.159126	0.084867
N	3.835158	2.968298	0.056631
C	-1.527285	0.145400	1.100123
C	-1.124528	0.337495	-0.196016
C	-0.669364	0.020973	2.321715
C	2.573878	0.786062	-0.646693
C	-3.512078	0.170249	0.159038
C	0.166302	0.450024	-0.871141
C	3.346759	-0.444146	-0.265823
C	-0.543324	1.347012	3.071669
C	-5.604222	0.087676	-1.146377
C	3.624374	-1.512293	-1.061365
C	-5.667146	-1.305345	-1.758949
C	4.290107	-2.554664	-0.365034
C	3.282851	2.011707	-0.260000
C	4.494822	-2.255388	0.945169
H	-1.142530	-0.712670	2.975706
H	0.312852	-0.386683	2.075756
H	2.472564	0.792680	-1.735433
H	1.120199	1.035593	0.866314
H	-0.065792	2.120412	2.466959
H	0.045253	1.224718	3.980398
H	-1.526580	1.720880	3.352975
H	-5.317488	-0.058084	0.951522
H	-6.609580	0.453100	-0.935795
H	-5.175064	0.798132	-1.858127
H	3.352221	-1.554974	-2.106446
H	-6.150040	-2.010883	-1.082825
H	-6.238751	-1.285749	-2.686898
H	-4.672111	-1.685042	-1.989621
H	4.603036	-3.482484	-0.819960
H	4.981155	-2.859253	1.694439

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	1.741789
S1	C12	1.730680
S2	C14	1.720208
S2	C21	1.711120
O3	C13	1.216635
N4	H25	1.004700
N4	C11	1.441146
N4	C13	1.365589
N5	C8	1.356153
N5	C12	1.305154
N6	C12	1.343864
N6	H29	1.006595
N6	C16	1.443651
N7	C20	1.149071
C8	C9	1.370799
C8	C10	1.497931
C9	C13	1.461061
C10	H22	1.090790
C10	C15	1.528626
C10	H23	1.091525
C11	C20	1.467781
C11	H24	1.093464
C11	C14	1.501938
C14	C17	1.360476
C15	H26	1.091723
C15	H28	1.088900
C15	H27	1.089572
C16	C18	1.523060
C16	H31	1.093395
C16	H30	1.090240
C17	C19	1.419371
C17	H32	1.080779
C18	H33	1.090006
C18	H34	1.090048
C18	H35	1.089713
C19	H36	1.079691
C19	C21	1.359451
C21	H37	1.078229

Total SCF energy

	Value	Units
Total Energy	-1633.82700788	Eh
Nuclear Repulsion	1889.22300908	Eh
Electronic Energy	-3523.05001696	Eh
One Electron Energy	-5992.08046751	Eh
Two Electron Energy	2469.03045055	Eh
Potential Energy	-3262.75870416	Eh
Kinetic Energy	1628.93169628	Eh
Virial Ratio	2.00300523
Dispersion correction	-0.017037934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.17357	18.46748	-1.70608
y	-5.98732	4.49807	-1.48925
z	4.51429	-3.97663	0.53766
μ [Debye]			5.91626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.82700788	Eh
Final Single Point Energy	-1633.84404581
Nuclear Repulsion	1889.22300908	Eh
Dispersion correction	-0.017037934	Eh

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