Tebupirimfos_CONF386_water

Title:	Tebupirimfos_CONF386_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392814
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_CONF386_water
S	1.586972	0.289576	1.869795
P	2.102029	-0.140766	0.072397
O	2.988909	0.914975	-0.708538
O	0.849129	-0.408504	-0.941703
O	3.009219	-1.411447	-0.210005
N	-2.375146	-1.069410	0.549198
N	-2.570525	0.704420	-0.979717
C	-4.561274	-0.065018	0.230554
C	-5.203791	-1.428906	-0.046183
C	-5.271272	0.996426	-0.605015
C	-4.717425	0.280262	1.716616
C	-3.082412	-0.139207	-0.092921
C	2.976058	2.341393	-0.420260
C	-0.471315	-0.307345	-0.612924
C	-1.082972	-1.157665	0.293479
C	-1.271572	0.625657	-1.237186
C	4.226498	2.910666	-1.049021
C	1.709483	2.975508	-0.953481
C	2.557389	-2.768902	-0.012555
C	2.788192	-3.244015	1.400198
H	-4.766996	-2.216484	0.567049
H	-5.093874	-1.716373	-1.093923
H	-6.271588	-1.388630	0.175678
H	-6.330063	1.015071	-0.340976
H	-4.871204	1.995346	-0.429647
H	-5.202614	0.791415	-1.673892
H	-5.775347	0.350799	1.975188
H	-4.253271	1.239722	1.952843
H	-4.268801	-0.477880	2.358462
H	3.022883	2.464288	0.664836
H	-0.519601	-1.927911	0.810215
H	-0.860965	1.314517	-1.968326
H	4.210108	2.809101	-2.135285
H	4.295189	3.972358	-0.812850
H	5.124286	2.426108	-0.664996
H	0.817926	2.599087	-0.449194
H	1.603757	2.807960	-2.026483
H	1.745494	4.051751	-0.782668
H	1.506746	-2.864637	-0.293545
H	3.138218	-3.358581	-0.719436
H	2.554568	-4.307085	1.452697
H	3.828564	-3.116186	1.699019
H	2.152134	-2.725928	2.115894

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	1.918624
P2	O4	1.633965
P2	O5	1.586624
P2	O3	1.584615
O3	C13	1.455314
O4	C14	1.364515
O5	C19	1.444237
N6	C15	1.320187
N6	C12	1.333349
N7	C16	1.326564
N7	C12	1.326703
C8	C11	1.533617
C8	C10	1.526085
C8	C12	1.515643
C8	C9	1.532841
C9	H22	1.092006
C9	H23	1.091345
C9	H21	1.089551
C10	H25	1.090252
C10	H26	1.090523
C10	H24	1.091376
C11	H28	1.091699
C11	H27	1.091345
C11	H29	1.089958
C13	H30	1.093037
C13	C18	1.513486
C13	C17	1.510964
C14	C15	1.385184
C14	C16	1.378625
C15	H31	1.085211
C16	H32	1.085215
C17	H33	1.091125
C17	H34	1.089810
C17	H35	1.090089
C18	H36	1.091271
C18	H38	1.090309
C18	H37	1.091139
C19	H40	1.088469
C19	H39	1.091774
C19	C20	1.508268
C20	H42	1.089958
C20	H43	1.088671
C20	H41	1.089704

Solvation input


CPCM Dielectric	-0.02513687Eh
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	-1584.18392228	Eh
Nuclear Repulsion	2010.25062745	Eh
Electronic Energy	-3594.43454973	Eh
One Electron Energy	-6169.37709513	Eh
Two Electron Energy	2574.94254540	Eh
Potential Energy	-3163.10174664	Eh
Kinetic Energy	1578.91782436	Eh
Virial Ratio	2.00333526
Dispersion correction	-0.021388092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.50807	16.13304	0.62496
y	3.52171	-3.72160	-0.19989
z	-0.44859	-0.37582	-0.82441
μ [Debye]			2.67817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18392228	Eh
Final Single Point Energy	-1584.20531037
CPCM Dielectric	-0.02513687	Eh
Nuclear Repulsion	2010.25062745	Eh
Dispersion correction	-0.021388092	Eh

Report data

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