ethaboxam_CONF230_gas

Title:	ethaboxam_CONF230_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397085
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_CONF230_gas
S	-2.536364	-0.954983	-1.550895
S	3.126978	-1.224304	1.519092
O	0.252552	-1.579520	-2.033542
N	1.219309	-0.121237	-0.598797
N	-2.966052	0.391564	0.599222
N	-4.914880	-0.265319	-0.496167
N	3.303026	1.350501	-2.878363
C	-1.620092	0.285460	0.486301
C	-1.176319	-0.388356	-0.623947
C	-0.768472	0.890432	1.567785
C	2.552366	-0.388357	-1.068474
C	-3.576191	-0.203311	-0.390131
C	0.133567	-0.752156	-1.151737
C	3.530697	-0.385360	0.072526
C	-1.508912	1.119068	2.877818
C	-5.789277	0.437708	0.420507
C	4.771421	0.167801	0.145912
C	-5.921669	1.924081	0.126056
C	5.409327	-0.090877	1.388543
C	2.972613	0.579362	-2.093492
C	4.635817	-0.831198	2.225238
H	0.096244	0.249064	1.752437
H	-0.372404	1.850897	1.215601
H	2.530389	-1.371477	-1.548318
H	1.088732	0.727193	-0.073621
H	-0.831138	1.546334	3.616286
H	-1.897562	0.184258	3.279055
H	-2.348631	1.798008	2.750115
H	-5.307682	-0.609814	-1.353882
H	-6.763428	-0.050556	0.372599
H	-5.408306	0.288213	1.430126
H	5.215897	0.742029	-0.654970
H	-6.320639	2.100255	-0.873392
H	-6.597855	2.392888	0.841461
H	-4.955010	2.419610	0.202652
H	6.395411	0.266630	1.645281
H	4.869562	-1.158960	3.225631

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	1.730209
S1	C9	1.740696
S2	C21	1.711657
S2	C14	1.720282
O3	C13	1.215018
N4	C13	1.372092
N4	C11	1.438399
N4	H25	1.006327
N5	C12	1.305743
N5	C8	1.354850
N6	C12	1.344313
N6	H29	1.004313
N6	C16	1.448830
N7	C20	1.148848
C8	C10	1.503614
C8	C9	1.372448
C9	C13	1.458326
C10	H22	1.092329
C10	H23	1.096994
C10	C15	1.522075
C11	H24	1.094193
C11	C14	1.503004
C11	C20	1.470969
C14	C17	1.360430
C15	H26	1.089619
C15	H28	1.087380
C15	H27	1.088995
C16	C18	1.521030
C16	H31	1.089412
C16	H30	1.090719
C17	C19	1.420553
C17	H32	1.081068
C18	H34	1.090326
C18	H33	1.090463
C18	H35	1.088965
C19	H36	1.079855
C19	C21	1.358842
C21	H37	1.078356

Total SCF energy

	Value	Units
Total Energy	-1633.82742471	Eh
Nuclear Repulsion	1879.04219683	Eh
Electronic Energy	-3512.86962154	Eh
One Electron Energy	-5971.81732865	Eh
Two Electron Energy	2458.94770711	Eh
Potential Energy	-3262.76334485	Eh
Kinetic Energy	1628.93592014	Eh
Virial Ratio	2.00300288
Dispersion correction	-0.016775364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.31469	18.05079	-1.26390
y	12.41615	-12.22240	0.19376
z	15.59718	-13.81286	1.78432
μ [Debye]			5.57968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.82742471	Eh
Final Single Point Energy	-1633.84420007
Nuclear Repulsion	1879.04219683	Eh
Dispersion correction	-0.016775364	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License