Tebupirimfos_CONF468_octanol

Title:	Tebupirimfos_CONF468_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392955
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_CONF468_octanol
S	1.421773	1.160798	2.000976
P	1.891336	0.173451	0.430637
O	3.190584	0.581432	-0.380000
O	0.788035	0.250188	-0.775797
O	2.103825	-1.369520	0.715074
N	-2.663047	0.932879	0.018589
N	-2.432223	-1.349433	-0.484678
C	-4.643453	-0.467709	0.111027
C	-4.933140	-0.118017	1.575820
C	-5.096774	-1.898878	-0.162526
C	-5.417310	0.490822	-0.801414
C	-3.156499	-0.295034	-0.137538
C	3.437729	1.960825	-0.787260
C	-0.543652	0.062082	-0.531806
C	-1.370630	1.115422	-0.175192
C	-1.132210	-1.176912	-0.678971
C	4.527819	2.527272	0.092459
C	3.798532	1.934135	-2.254355
C	2.570211	-2.311141	-0.281665
C	2.093020	-3.683939	0.111228
H	-6.000421	-0.220502	1.781828
H	-4.646218	0.907324	1.810728
H	-4.400366	-0.781636	2.260081
H	-4.924615	-2.193713	-1.198528
H	-4.589388	-2.621789	0.476898
H	-6.167983	-1.984166	0.030085
H	-5.229751	0.280610	-1.856436
H	-5.152500	1.531407	-0.613860
H	-6.490369	0.384561	-0.630396
H	2.522201	2.544215	-0.649776
H	-0.976462	2.119061	-0.055381
H	-0.547954	-2.044890	-0.969203
H	5.455494	1.961893	-0.009809
H	4.729526	3.560227	-0.192840
H	4.230947	2.524433	1.141463
H	4.704537	1.352179	-2.431376
H	3.979596	2.950500	-2.604835
H	2.991606	1.514364	-2.855790
H	2.194550	-2.040430	-1.270209
H	3.659751	-2.267014	-0.307956
H	2.456577	-3.968249	1.099025
H	1.004674	-3.749474	0.107993
H	2.474369	-4.411705	-0.605571

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	1.913454
P2	O4	1.636657
P2	O5	1.583293
P2	O3	1.584811
O3	C13	1.459338
O4	C14	1.366860
O5	C19	1.448328
N6	C15	1.319551
N6	C12	1.332532
N7	C12	1.325458
N7	C16	1.325725
C8	C12	1.517443
C8	C10	1.525967
C8	C9	1.533565
C8	C11	1.533031
C9	H21	1.091802
C9	H22	1.090335
C9	H23	1.091994
C10	H24	1.090810
C10	H25	1.090369
C10	H26	1.091724
C11	H27	1.091988
C11	H29	1.091785
C11	H28	1.090008
C13	H30	1.094275
C13	C18	1.511046
C13	C17	1.510981
C14	C15	1.385854
C14	C16	1.379552
C15	H31	1.084903
C16	H32	1.085806
C17	H34	1.090448
C17	H35	1.090207
C17	H33	1.091189
C18	H37	1.090238
C18	H36	1.091263
C18	H38	1.090441
C19	H40	1.090750
C19	H39	1.091616
C19	C20	1.505540
C20	H42	1.090322
C20	H41	1.090298
C20	H43	1.090354

Solvation input


CPCM Dielectric	-0.02276411Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.19715418	Eh
Nuclear Repulsion	1995.76081456	Eh
Electronic Energy	-3579.95796874	Eh
One Electron Energy	-6140.37582845	Eh
Two Electron Energy	2560.41785971	Eh
Potential Energy	-3163.10581458	Eh
Kinetic Energy	1578.90866039	Eh
Virial Ratio	2.00334946
Dispersion correction	-0.020926150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.03499	11.43580	1.40081
y	-4.63577	4.22128	-0.41450
z	-8.12908	6.16187	-1.96721
μ [Debye]			6.22819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19715418	Eh
Final Single Point Energy	-1584.21808033
CPCM Dielectric	-0.02276411	Eh
Nuclear Repulsion	1995.76081456	Eh
Dispersion correction	-0.020926150	Eh

Report data

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