ethaboxam_CONF11_gas

Title:	ethaboxam_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397106
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_CONF11_gas
S	-1.909566	1.022392	-0.071378
S	3.202100	-0.046777	1.766464
O	0.394219	-2.106045	-0.669793
N	0.954402	0.065917	-0.421243
N	-3.503851	-0.856339	0.654163
N	-4.485285	1.256316	0.686750
N	2.660980	1.012330	-3.206474
C	-2.315407	-1.456020	0.389653
C	-1.307380	-0.617528	-0.013370
C	-2.241734	-2.941799	0.529271
C	2.307626	-0.118709	-0.870236
C	-3.448841	0.429055	0.468477
C	0.055763	-0.971820	-0.394816
C	3.308647	0.419004	0.113611
C	-2.667679	-3.641582	-0.760570
C	-4.527743	2.634307	0.256486
C	4.371946	1.239882	-0.104407
C	-4.793510	2.813795	-1.232236
C	5.112802	1.497868	1.079419
C	2.510686	0.508142	-2.185151
C	4.593114	0.867108	2.164821
H	-1.235279	-3.254143	0.798058
H	-2.910995	-3.228713	1.342000
H	2.448243	-1.197028	-0.999567
H	0.705868	0.980942	-0.081295
H	-2.669247	-4.722861	-0.623531
H	-1.979926	-3.406756	-1.570969
H	-3.671508	-3.339806	-1.059309
H	-5.353169	0.784977	0.884166
H	-5.300496	3.133089	0.841651
H	-3.587839	3.116467	0.539029
H	4.618809	1.648895	-1.073930
H	-4.803840	3.872509	-1.491420
H	-4.026296	2.330849	-1.836824
H	-5.758536	2.391528	-1.512000
H	5.988232	2.128744	1.116558
H	4.950415	0.896918	3.181742

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	1.747950
S1	C12	1.735759
S2	C14	1.720531
S2	C21	1.711372
O3	C13	1.215167
N4	C13	1.373007
N4	C11	1.437671
N4	H25	1.007276
N5	C8	1.357196
N5	C12	1.299901
N6	H29	1.007153
N6	C16	1.444226
N6	C12	1.343957
N7	C20	1.148867
C8	C10	1.494142
C8	C9	1.371720
C9	C13	1.459172
C10	H23	1.091219
C10	C15	1.528010
C10	H22	1.087546
C11	C20	1.470774
C11	H24	1.095113
C11	C14	1.503041
C14	C17	1.360874
C15	H27	1.088528
C15	H28	1.089948
C15	H26	1.089930
C16	H30	1.090114
C16	H31	1.093494
C16	C18	1.522873
C17	C19	1.420165
C17	H32	1.080837
C18	H34	1.089670
C18	H33	1.090027
C18	H35	1.089886
C19	H36	1.079704
C19	C21	1.358687
C21	H37	1.078277

Total SCF energy

	Value	Units
Total Energy	-1633.82935255	Eh
Nuclear Repulsion	1881.30298907	Eh
Electronic Energy	-3515.13234162	Eh
One Electron Energy	-5976.30181920	Eh
Two Electron Energy	2461.16947758	Eh
Potential Energy	-3262.76037904	Eh
Kinetic Energy	1628.93102649	Eh
Virial Ratio	2.00300708
Dispersion correction	-0.016311203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.08600	18.97669	-1.10931
y	0.62427	0.82950	1.45377
z	-1.67717	3.15355	1.47638
μ [Debye]			5.97387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.82935255	Eh
Final Single Point Energy	-1633.84566375
Nuclear Repulsion	1881.30298907	Eh
Dispersion correction	-0.016311203	Eh

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