Tebupirimfos_CONF440_gas

Title:	Tebupirimfos_CONF440_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393130
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H23N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Tebupirimfos_CONF440_gas
S	3.552311	-0.483047	1.592134
P	1.927377	-0.247778	0.623919
O	1.673063	1.119937	-0.145080
O	0.615428	-0.271703	1.576043
O	1.616741	-1.321987	-0.522983
N	-2.437277	1.222717	0.339530
N	-2.623333	-1.116916	0.226521
C	-4.482020	0.222540	-0.570753
C	-5.483982	-0.448673	0.376433
C	-4.482859	-0.514408	-1.915751
C	-4.881668	1.679391	-0.788236
C	-3.095890	0.113145	0.035703
C	2.638940	1.650349	-1.080205
C	-0.640071	-0.133904	1.043604
C	-1.218216	1.104823	0.840386
C	-1.408684	-1.240682	0.723949
C	1.883668	2.026186	-2.337064
C	3.346212	2.819080	-0.427349
C	2.224264	-2.620460	-0.561610
C	3.418901	-2.623704	-1.485271
H	-5.512909	0.054604	1.344430
H	-5.231208	-1.494881	0.544876
H	-6.488370	-0.405761	-0.048665
H	-3.778064	-0.062855	-2.616414
H	-4.214617	-1.563106	-1.794926
H	-5.474714	-0.467107	-2.368805
H	-4.904339	2.239753	0.145627
H	-5.878129	1.721600	-1.231511
H	-4.193993	2.193011	-1.459826
H	3.376406	0.875799	-1.318518
H	-0.687966	2.017707	1.088490
H	-1.029701	-2.245613	0.882600
H	2.572216	2.431402	-3.078704
H	1.387395	1.159909	-2.773186
H	1.129520	2.785651	-2.127819
H	4.081280	3.241472	-1.112791
H	3.867942	2.503520	0.475338
H	2.638578	3.606314	-0.164780
H	2.515945	-2.937538	0.442011
H	1.448493	-3.298361	-0.918484
H	3.145196	-2.296200	-2.488036
H	4.207007	-1.975332	-1.103668
H	3.823995	-3.633098	-1.560706

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	P2	1.906096
P2	O4	1.621210
P2	O5	1.601813
P2	O3	1.589553
O3	C13	1.445238
O4	C14	1.370678
O5	C19	1.434088
N6	C15	1.323203
N6	C12	1.325606
N7	C16	1.318380
N7	C12	1.331455
C8	C12	1.516942
C8	C11	1.526248
C8	C9	1.533498
C8	C10	1.533660
C9	H22	1.089412
C9	H23	1.091488
C9	H21	1.091395
C10	H24	1.091588
C10	H25	1.089183
C10	H26	1.091454
C11	H27	1.089321
C11	H28	1.091425
C11	H29	1.089833
C13	H30	1.095708
C13	C18	1.514063
C13	C17	1.513732
C14	C16	1.384884
C14	C15	1.382025
C15	H31	1.084471
C16	H32	1.085672
C17	H33	1.090105
C17	H35	1.090555
C17	H34	1.089461
C18	H37	1.089323
C18	H38	1.090608
C18	H36	1.090216
C19	H39	1.092187
C19	C20	1.510072
C19	H40	1.090289
C20	H42	1.089550
C20	H43	1.090260
C20	H41	1.089822

Total SCF energy

	Value	Units
Total Energy	-1584.17560034	Eh
Nuclear Repulsion	2016.65417874	Eh
Electronic Energy	-3600.82977908	Eh
One Electron Energy	-6181.72166660	Eh
Two Electron Energy	2580.89188752	Eh
Potential Energy	-3163.14565168	Eh
Kinetic Energy	1578.97005134	Eh
Virial Ratio	2.00329680
Dispersion correction	-0.021267952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.54103	14.90898	0.36795
y	4.42716	-4.58944	-0.16228
z	-20.36033	19.18185	-1.17847
μ [Debye]			3.16505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17560034	Eh
Final Single Point Energy	-1584.19686829
Nuclear Repulsion	2016.65417874	Eh
Dispersion correction	-0.021267952	Eh

Report data

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