ethaboxam_CONF68_gas

Title:	ethaboxam_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397071
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_CONF68_gas
S	-1.733895	0.922838	-0.259933
S	3.248009	0.120614	1.801970
O	0.513464	-2.302645	-0.505849
N	1.106190	-0.125643	-0.459124
N	-3.416678	-0.865151	0.493041
N	-4.326357	1.277712	0.346946
N	2.924084	0.371888	-3.296203
C	-2.238051	-1.512620	0.316305
C	-1.185450	-0.727258	-0.084434
C	-2.218324	-2.990258	0.537797
C	2.473344	-0.375251	-0.825410
C	-3.310883	0.406015	0.240165
C	0.185360	-1.140633	-0.367197
C	3.434256	0.314182	0.102430
C	-2.572503	-3.747001	-0.741442
C	-4.260457	2.647160	-0.104454
C	4.511215	1.091065	-0.194989
C	-5.532654	3.390538	0.252823
C	5.198943	1.535518	0.965532
C	2.729307	0.036505	-2.214651
C	4.626552	1.085863	2.112791
H	-1.242704	-3.312717	0.894301
H	-2.951475	-3.215295	1.313965
H	2.616316	-1.459797	-0.779906
H	0.852726	0.830976	-0.272893
H	-2.613205	-4.819190	-0.550016
H	-1.824121	-3.571890	-1.512225
H	-3.544362	-3.437275	-1.125534
H	-5.228638	0.858429	0.504345
H	-3.407055	3.138303	0.373047
H	-4.089780	2.694811	-1.186532
H	4.804895	1.339848	-1.205046
H	-5.697699	3.395760	1.330022
H	-5.469904	4.424074	-0.082979
H	-6.404688	2.944059	-0.227306
H	6.075253	2.165814	0.941694
H	4.936507	1.279361	3.127331

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	1.747687
S1	C12	1.733233
S2	C14	1.720637
S2	C21	1.711343
O3	C13	1.215380
N4	C13	1.373529
N4	C11	1.437212
N4	H25	1.006998
N5	C12	1.300385
N5	C8	1.356323
N6	H29	1.007315
N6	C16	1.443431
N6	C12	1.342552
N7	C20	1.148988
C8	C10	1.494276
C8	C9	1.373082
C9	C13	1.459436
C10	H23	1.091141
C10	C15	1.527925
C10	H22	1.087616
C11	C14	1.503182
C11	H24	1.094875
C11	C20	1.471411
C14	C17	1.360825
C15	H27	1.088506
C15	H28	1.089939
C15	H26	1.089904
C16	C18	1.516161
C16	H31	1.096492
C16	H30	1.094314
C17	H32	1.080905
C17	C19	1.420323
C18	H33	1.089782
C18	H34	1.088530
C18	H35	1.091014
C19	H36	1.079704
C19	C21	1.358685
C21	H37	1.078334

Total SCF energy

	Value	Units
Total Energy	-1633.82996076	Eh
Nuclear Repulsion	1868.56553352	Eh
Electronic Energy	-3502.39549428	Eh
One Electron Energy	-5950.78928143	Eh
Two Electron Energy	2448.39378715	Eh
Potential Energy	-3262.75388398	Eh
Kinetic Energy	1628.92392322	Eh
Virial Ratio	2.00301183
Dispersion correction	-0.015815522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.97420	20.78562	-1.18858
y	2.55888	-0.76820	1.79067
z	1.28485	0.10818	1.39303
μ [Debye]			6.51006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.82996076	Eh
Final Single Point Energy	-1633.84577629
Nuclear Repulsion	1868.56553352	Eh
Dispersion correction	-0.015815522	Eh

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