ethaboxam_CONF201_gas

Title:	ethaboxam_CONF201_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397095
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_CONF201_gas
S	-2.597146	-0.658709	-1.480360
S	2.970932	-1.210688	1.587094
O	0.137376	-1.247357	-1.972362
N	1.169760	0.141877	-0.523967
N	-3.060230	1.114514	0.325974
N	-4.990640	0.233111	-0.636248
N	3.396369	1.482122	-2.736698
C	-1.710859	1.015925	0.231202
C	-1.248873	0.104846	-0.684206
C	-0.911844	1.872143	1.166705
C	2.488625	-0.223336	-0.967002
C	-3.654354	0.305047	-0.509672
C	0.055156	-0.381608	-1.122234
C	3.437698	-0.315049	0.193515
C	-0.477516	1.115013	2.421707
C	-5.880084	0.925823	0.273781
C	4.692675	0.193104	0.325127
C	-5.990843	0.265459	1.639688
C	5.290951	-0.149846	1.567261
C	3.001688	0.725493	-1.967749
C	4.473573	-0.903891	2.347682
H	-0.050751	2.319697	0.662334
H	-1.545151	2.711902	1.452495
H	2.401227	-1.194692	-1.463394
H	1.098354	0.950097	0.069578
H	0.178103	0.275764	2.188462
H	-1.346977	0.719198	2.945146
H	0.055120	1.774852	3.106304
H	-5.373342	-0.506033	-1.198470
H	-5.525161	1.950479	0.379918
H	-6.856223	0.976189	-0.209727
H	5.176217	0.789780	-0.435411
H	-6.685438	0.818407	2.272602
H	-6.355945	-0.758868	1.559487
H	-5.022726	0.248317	2.137556
H	6.281424	0.160678	1.864527
H	4.672152	-1.288985	3.335165

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	1.728800
S1	C9	1.742044
S2	C14	1.721076
S2	C21	1.711884
O3	C13	1.216141
N4	H25	1.005293
N4	C13	1.369052
N4	C11	1.438425
N5	C8	1.356283
N5	C12	1.306340
N6	C12	1.344194
N6	H29	1.004434
N6	C16	1.448832
N7	C20	1.148714
C8	C10	1.498900
C8	C9	1.371666
C9	C13	1.459109
C10	H22	1.093698
C10	C15	1.528698
C10	H23	1.089931
C11	C14	1.501982
C11	H24	1.094338
C11	C20	1.471395
C14	C17	1.360334
C15	H27	1.089321
C15	H26	1.090219
C15	H28	1.089845
C16	H30	1.089567
C16	H31	1.090488
C16	C18	1.521200
C17	H32	1.080858
C17	C19	1.420720
C18	H33	1.090318
C18	H35	1.088769
C18	H34	1.090402
C19	C21	1.358583
C19	H36	1.079736
C21	H37	1.078357

Total SCF energy

	Value	Units
Total Energy	-1633.82751524	Eh
Nuclear Repulsion	1888.85825712	Eh
Electronic Energy	-3522.68577236	Eh
One Electron Energy	-5991.37689328	Eh
Two Electron Energy	2468.69112092	Eh
Potential Energy	-3262.77179703	Eh
Kinetic Energy	1628.94428179	Eh
Virial Ratio	2.00299779
Dispersion correction	-0.017400646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.25119	15.99460	-1.25659
y	8.14887	-8.19930	-0.05043
z	17.47429	-15.49426	1.98003
μ [Debye]			5.96218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.82751524	Eh
Final Single Point Energy	-1633.84491588
Nuclear Repulsion	1888.85825712	Eh
Dispersion correction	-0.017400646	Eh

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