Tebupirimfos_CONF363_water

Title:	Tebupirimfos_CONF363_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392823
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_CONF363_water
S	1.756603	0.370920	2.360973
P	1.932594	-0.310943	0.581141
O	1.884397	0.746937	-0.605520
O	0.763888	-1.327414	0.072470
O	3.217801	-1.216781	0.396639
N	-2.648989	-0.619941	1.022416
N	-2.309575	0.087639	-1.193079
C	-4.506099	0.407781	-0.211595
C	-5.201583	-0.342766	-1.353325
C	-4.503208	1.910199	-0.517393
C	-5.278892	0.167016	1.081358
C	-3.070990	-0.072250	-0.110441
C	2.384186	2.107914	-0.507714
C	-0.534653	-0.885867	0.012455
C	-1.387209	-1.024074	1.087484
C	-1.051977	-0.312464	-1.135755
C	3.896733	2.109468	-0.485577
C	1.805999	2.845980	-1.692691
C	3.595519	-1.846429	-0.855595
C	3.274055	-3.318972	-0.830533
H	-4.722022	-0.157457	-2.313918
H	-6.240764	-0.018550	-1.432596
H	-5.203579	-1.420442	-1.178493
H	-4.002327	2.476759	0.269993
H	-4.006634	2.132461	-1.461558
H	-5.529049	2.276114	-0.587694
H	-5.336540	-0.891304	1.336399
H	-6.300689	0.531529	0.962218
H	-4.839902	0.693923	1.928799
H	1.997622	2.538186	0.419798
H	-1.052757	-1.479331	2.012950
H	-0.442938	-0.188029	-2.024442
H	4.304363	1.617101	-1.369764
H	4.257963	3.137775	-0.474312
H	4.293968	1.616884	0.402847
H	2.091485	3.896226	-1.641119
H	0.716594	2.795006	-1.698613
H	2.179382	2.441450	-2.634560
H	3.113662	-1.349924	-1.698954
H	4.667782	-1.681896	-0.946622
H	3.743398	-3.815848	0.018302
H	2.201662	-3.505781	-0.797017
H	3.662941	-3.777908	-1.739873

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	1.914083
P2	O5	1.583143
P2	O4	1.630286
P2	O3	1.590471
O3	C13	1.453139
O4	C14	1.372871
O5	C19	1.451626
N6	C12	1.327183
N6	C15	1.326517
N7	C12	1.333200
N7	C16	1.320955
C8	C12	1.516641
C8	C11	1.525419
C8	C10	1.533226
C8	C9	1.533156
C9	H21	1.089521
C9	H23	1.091767
C9	H22	1.091466
C10	H25	1.089694
C10	H26	1.091415
C10	H24	1.091718
C11	H29	1.090183
C11	H28	1.091390
C11	H27	1.090142
C13	H30	1.093089
C13	C17	1.512710
C13	C18	1.511030
C14	C15	1.379000
C14	C16	1.383763
C15	H31	1.084253
C16	H32	1.084517
C17	H34	1.089968
C17	H35	1.090748
C17	H33	1.091043
C18	H37	1.090613
C18	H36	1.089577
C18	H38	1.090952
C19	H40	1.088625
C19	H39	1.090852
C19	C20	1.507432
C20	H42	1.089058
C20	H43	1.090300
C20	H41	1.089812

Solvation input


CPCM Dielectric	-0.02427954Eh
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	-1584.18659369	Eh
Nuclear Repulsion	2014.25756449	Eh
Electronic Energy	-3598.44415818	Eh
One Electron Energy	-6177.46806918	Eh
Two Electron Energy	2579.02391100	Eh
Potential Energy	-3163.10261330	Eh
Kinetic Energy	1578.91601961	Eh
Virial Ratio	2.00333810
Dispersion correction	-0.021438250	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.71322	12.99737	1.28415
y	7.94695	-7.81475	0.13220
z	-14.85764	12.58867	-2.26898
μ [Debye]			6.63539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18659369	Eh
Final Single Point Energy	-1584.20803194
CPCM Dielectric	-0.02427954	Eh
Nuclear Repulsion	2014.25756449	Eh
Dispersion correction	-0.021438250	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License