ethaboxam_CONF239_gas

Title:	ethaboxam_CONF239_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397083
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_CONF239_gas
S	-2.569958	0.166340	-1.369548
S	3.084342	-1.873655	0.776544
O	0.142408	-0.293120	-2.285090
N	1.268918	0.249435	-0.399761
N	-2.815717	0.282282	1.191410
N	-4.842464	0.348768	0.047439
N	3.419948	2.529764	-1.770305
C	-1.488655	0.190670	0.946075
C	-1.138429	0.133588	-0.381524
C	-0.551745	0.139685	2.120587
C	2.558366	0.169134	-1.030263
C	-3.503045	0.280988	0.079491
C	0.118071	0.010544	-1.108869
C	3.561337	-0.485760	-0.122112
C	-1.223750	-0.267697	3.424200
C	-5.611847	0.468864	-1.167258
C	4.872368	-0.186457	0.080194
C	-7.095844	0.364634	-0.876328
C	5.505487	-1.093559	0.972688
C	3.041398	1.492261	-1.453508
C	4.658182	-2.053513	1.426153
H	0.264500	-0.553610	1.905927
H	-0.092093	1.126493	2.255016
H	2.427660	-0.426404	-1.939206
H	1.222390	0.737756	0.478771
H	-0.486153	-0.302029	4.225536
H	-1.678253	-1.253775	3.342244
H	-2.005226	0.433215	3.707555
H	-5.287988	0.518412	0.934198
H	-5.394595	1.416452	-1.674039
H	-5.319078	-0.330932	-1.854766
H	5.371603	0.651118	-0.386295
H	-7.665190	0.450650	-1.799986
H	-7.342623	-0.592832	-0.418303
H	-7.430402	1.161795	-0.211114
H	6.542132	-1.023960	1.266486
H	4.873146	-2.853979	2.115914

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	1.727284
S1	C9	1.739695
S2	C14	1.720860
S2	C21	1.712108
O3	C13	1.215031
N4	H25	1.006201
N4	C11	1.437587
N4	C13	1.372717
N5	C12	1.307205
N5	C8	1.352655
N6	H29	1.006783
N6	C16	1.442866
N6	C12	1.341516
N7	C20	1.148944
C8	C10	1.503289
C8	C9	1.374204
C9	C13	1.457039
C10	C15	1.522156
C10	H23	1.096878
C10	H22	1.092242
C11	C20	1.470755
C11	H24	1.094498
C11	C14	1.503188
C14	C17	1.359894
C15	H26	1.089664
C15	H27	1.088871
C15	H28	1.087324
C16	H30	1.096334
C16	C18	1.515834
C16	H31	1.094557
C17	H32	1.080916
C17	C19	1.421344
C18	H35	1.090827
C18	H33	1.088438
C18	H34	1.089692
C19	H36	1.079719
C19	C21	1.358333
C21	H37	1.078298

Total SCF energy

	Value	Units
Total Energy	-1633.82833473	Eh
Nuclear Repulsion	1870.30935550	Eh
Electronic Energy	-3504.13769024	Eh
One Electron Energy	-5954.26620517	Eh
Two Electron Energy	2450.12851493	Eh
Potential Energy	-3262.76289065	Eh
Kinetic Energy	1628.93455592	Eh
Virial Ratio	2.00300428
Dispersion correction	-0.016106938	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.64418	19.22241	-1.42177
y	0.32944	-1.04007	-0.71063
z	12.19912	-10.71962	1.47950
μ [Debye]			5.51947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.82833473	Eh
Final Single Point Energy	-1633.84444167
Nuclear Repulsion	1870.3093555	Eh
Dispersion correction	-0.016106938	Eh

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