Tebupirimfos_CONF141_gas

Title:	Tebupirimfos_CONF141_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393207
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_CONF141_gas
S	1.659423	-0.774418	1.732921
P	1.805115	-0.340867	-0.124277
O	2.086146	1.175919	-0.512227
O	0.492693	-0.623053	-1.030741
O	2.904196	-1.119980	-0.970944
N	-2.454421	0.974424	0.364714
N	-3.057906	-0.987153	-0.774835
C	-4.820795	0.349013	0.220864
C	-5.538963	0.566089	-1.117634
C	-5.014071	1.575029	1.108549
C	-5.406045	-0.885736	0.915603
C	-3.352550	0.103391	-0.068933
C	3.181067	1.896880	0.101471
C	-0.787344	-0.347825	-0.653836
C	-1.180231	0.759330	0.076962
C	-1.792417	-1.213456	-1.058730
C	3.973068	2.546887	-1.013041
C	2.610550	2.887899	1.094238
C	3.426728	-2.398262	-0.581083
C	4.749050	-2.237534	0.131132
H	-5.146050	1.440249	-1.640280
H	-6.604897	0.731563	-0.950690
H	-5.428379	-0.298402	-1.771717
H	-4.511525	1.462240	2.069199
H	-4.626337	2.480333	0.642797
H	-6.078187	1.723179	1.300988
H	-6.470047	-0.737627	1.108650
H	-4.918735	-1.070847	1.874611
H	-5.293313	-1.778295	0.301844
H	3.826101	1.191737	0.637968
H	-0.466789	1.494476	0.433574
H	-1.554438	-2.103225	-1.633762
H	3.356576	3.249807	-1.574413
H	4.817539	3.096889	-0.597558
H	4.362904	1.801658	-1.705618
H	1.940232	3.593515	0.601256
H	3.415461	3.456966	1.559964
H	2.062091	2.374684	1.883827
H	2.712552	-2.928321	0.052746
H	3.541098	-2.963412	-1.505895
H	4.620270	-1.714383	1.078159
H	5.173063	-3.218708	0.346185
H	5.465290	-1.689718	-0.480975

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	1.912688
P2	O4	1.619802
P2	O3	1.590636
P2	O5	1.591176
O3	C13	1.447502
O4	C14	1.362462
O5	C19	1.434934
N6	C15	1.323868
N6	C12	1.324154
N7	C12	1.332066
N7	C16	1.316538
C8	C9	1.534426
C8	C10	1.525928
C8	C12	1.516594
C8	C11	1.532901
C9	H21	1.091648
C9	H22	1.091544
C9	H23	1.089678
C10	H25	1.089421
C10	H26	1.091478
C10	H24	1.090010
C11	H29	1.089068
C11	H27	1.091469
C11	H28	1.091528
C13	C17	1.513906
C13	C18	1.514330
C13	H30	1.095958
C14	C16	1.386877
C14	C15	1.383553
C15	H31	1.084717
C16	H32	1.085811
C17	H34	1.090073
C17	H35	1.089496
C17	H33	1.090549
C18	H36	1.090986
C18	H37	1.090238
C18	H38	1.089793
C19	H39	1.092131
C19	H40	1.089840
C19	C20	1.510503
C20	H42	1.090292
C20	H41	1.089556
C20	H43	1.089852

Total SCF energy

	Value	Units
Total Energy	-1584.17671080	Eh
Nuclear Repulsion	1989.96236388	Eh
Electronic Energy	-3574.13907468	Eh
One Electron Energy	-6128.51710912	Eh
Two Electron Energy	2554.37803443	Eh
Potential Energy	-3163.13626480	Eh
Kinetic Energy	1578.95955399	Eh
Virial Ratio	2.00330417
Dispersion correction	-0.020597597	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.68205	8.19711	1.51507
y	8.78019	-8.73320	0.04699
z	2.07974	-2.54132	-0.46158
μ [Debye]			4.02751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.1767108	Eh
Final Single Point Energy	-1584.1973084
Nuclear Repulsion	1989.96236388	Eh
Dispersion correction	-0.020597597	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License