Tebupirimfos_CONF359_water

Title:	Tebupirimfos_CONF359_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392826
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_CONF359_water
S	1.875533	0.386054	2.380886
P	1.965478	-0.313074	0.601036
O	1.856441	0.730238	-0.595644
O	0.779271	-1.341643	0.166120
O	3.245199	-1.213922	0.359656
N	-2.620335	-0.512483	1.073167
N	-2.274123	0.030275	-1.187416
C	-4.466366	0.443168	-0.233388
C	-5.167883	-0.396540	-1.307631
C	-4.452547	1.914137	-0.664599
C	-5.239766	0.318875	1.075662
C	-3.035943	-0.040688	-0.095309
C	2.309338	2.108708	-0.520080
C	-0.513336	-0.884756	0.082826
C	-1.364979	-0.932492	1.165942
C	-1.023763	-0.385569	-1.102813
C	3.819427	2.162286	-0.584804
C	1.638018	2.830195	-1.665386
C	3.545059	-1.861233	-0.905107
C	3.262919	-3.339494	-0.824209
H	-4.683954	-0.300379	-2.279067
H	-6.203320	-0.069943	-1.418351
H	-5.181222	-1.454780	-1.039381
H	-3.949463	2.541221	0.074034
H	-3.952856	2.053769	-1.622705
H	-5.475655	2.279890	-0.767620
H	-5.310579	-0.714124	1.416678
H	-6.257030	0.685532	0.927837
H	-4.792369	0.907423	1.876956
H	1.961699	2.522101	0.430180
H	-1.035138	-1.323525	2.121953
H	-0.413680	-0.334447	-1.998003
H	4.191588	1.687215	-1.493715
H	4.146604	3.201916	-0.587267
H	4.282455	1.678250	0.276123
H	1.975110	2.448543	-2.630192
H	1.882877	3.890852	-1.619114
H	0.552765	2.735043	-1.612634
H	2.988970	-1.395583	-1.719573
H	4.602996	-1.672862	-1.079385
H	3.590030	-3.810742	-1.751209
H	3.808018	-3.806246	-0.004119
H	2.200959	-3.548435	-0.702497

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	1.914350
P2	O5	1.583502
P2	O4	1.629169
P2	O3	1.591362
O3	C13	1.452930
O4	C14	1.373505
O5	C19	1.452086
N6	C15	1.327002
N6	C12	1.326897
N7	C12	1.333455
N7	C16	1.320411
C8	C12	1.516342
C8	C10	1.532933
C8	C11	1.525519
C8	C9	1.533373
C9	H22	1.091354
C9	H21	1.089551
C9	H23	1.091791
C10	H25	1.089567
C10	H26	1.091393
C10	H24	1.091745
C11	H29	1.090241
C11	H28	1.091382
C11	H27	1.090135
C13	C17	1.512425
C13	H30	1.093042
C13	C18	1.510940
C14	C15	1.378664
C14	C16	1.384003
C15	H31	1.084278
C16	H32	1.084518
C17	H34	1.089900
C17	H35	1.090817
C17	H33	1.091016
C18	H38	1.090693
C18	H37	1.089537
C18	H36	1.090935
C19	H40	1.088617
C19	H39	1.090605
C19	C20	1.507117
C20	H43	1.089141
C20	H41	1.090140
C20	H42	1.089742

Solvation input


CPCM Dielectric	-0.02418214Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.18658374	Eh
Nuclear Repulsion	2016.67602167	Eh
Electronic Energy	-3600.86260541	Eh
One Electron Energy	-6182.24382600	Eh
Two Electron Energy	2581.38122059	Eh
Potential Energy	-3163.10497981	Eh
Kinetic Energy	1578.91839608	Eh
Virial Ratio	2.00333658
Dispersion correction	-0.021523155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.59155	13.70378	1.11223
y	8.04651	-7.93610	0.11041
z	-15.51284	13.20604	-2.30680
μ [Debye]			6.51542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18658374	Eh
Final Single Point Energy	-1584.20810689
CPCM Dielectric	-0.02418214	Eh
Nuclear Repulsion	2016.67602167	Eh
Dispersion correction	-0.021523155	Eh

Report data

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