Tebupirimfos_CONF88_octanol

Title:	Tebupirimfos_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392929
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_CONF88_octanol
S	3.532558	-0.729040	1.551279
P	2.075581	-0.083146	0.492230
O	2.024109	1.462550	0.144597
O	0.665391	-0.244105	1.276875
O	1.838522	-0.763052	-0.927632
N	-2.229583	0.529165	-0.793983
N	-2.848966	-0.831114	1.009429
C	-4.583760	-0.113222	-0.531116
C	-5.053479	-1.554249	-0.761869
C	-4.769868	0.689902	-1.814808
C	-5.424070	0.519171	0.585140
C	-3.132076	-0.134917	-0.091180
C	3.184077	2.274485	-0.177567
C	-0.590877	-0.181746	0.747043
C	-0.966701	0.517171	-0.385697
C	-1.598067	-0.858842	1.420987
C	3.737148	1.909229	-1.538514
C	2.715131	3.709379	-0.100550
C	2.135863	-2.145080	-1.208223
C	1.161617	-3.096711	-0.558431
H	-4.472788	-2.045266	-1.545663
H	-6.099936	-1.562466	-1.073098
H	-4.971618	-2.155985	0.143538
H	-4.199933	0.274431	-2.646980
H	-5.823459	0.681405	-2.100633
H	-4.469859	1.731702	-1.696124
H	-5.343200	-0.038923	1.518363
H	-6.477508	0.535628	0.298342
H	-5.120353	1.549519	0.781788
H	3.940599	2.091970	0.590785
H	-0.265006	1.087578	-0.982470
H	-1.372309	-1.428062	2.317671
H	4.552916	2.587504	-1.789260
H	4.142368	0.896993	-1.563128
H	2.975329	1.999187	-2.314520
H	3.556206	4.378157	-0.281677
H	2.309309	3.944762	0.883882
H	1.950883	3.919638	-0.850759
H	2.087378	-2.221100	-2.293292
H	3.161636	-2.360257	-0.902050
H	1.384417	-4.109751	-0.895681
H	1.241828	-3.090736	0.529408
H	0.131745	-2.873004	-0.837591

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	1.913517
P2	O4	1.621793
P2	O5	1.592004
P2	O3	1.585142
O3	C13	1.452086
O4	C14	1.364852
O5	C19	1.441230
N6	C15	1.327295
N6	C12	1.322660
N7	C16	1.317155
N7	C12	1.332735
C8	C12	1.517037
C8	C9	1.533115
C8	C11	1.533646
C8	C10	1.525618
C9	H23	1.090206
C9	H22	1.091789
C9	H21	1.092077
C10	H26	1.090614
C10	H25	1.091706
C10	H24	1.090849
C11	H27	1.090373
C11	H29	1.092031
C11	H28	1.091905
C13	C18	1.511543
C13	H30	1.093619
C13	C17	1.513762
C14	C16	1.388197
C14	C15	1.383050
C15	H31	1.083457
C16	H32	1.085827
C17	H34	1.090610
C17	H33	1.090141
C17	H35	1.091167
C18	H37	1.090506
C18	H36	1.089715
C18	H38	1.091374
C19	C20	1.508969
C19	H39	1.088809
C19	H40	1.091904
C20	H43	1.090235
C20	H42	1.090809
C20	H41	1.090700

Solvation input


CPCM Dielectric	-0.01905380Eh
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	-1584.19512055	Eh
Nuclear Repulsion	2010.12520116	Eh
Electronic Energy	-3594.32032171	Eh
One Electron Energy	-6168.94866651	Eh
Two Electron Energy	2574.62834481	Eh
Potential Energy	-3163.10597199	Eh
Kinetic Energy	1578.91085144	Eh
Virial Ratio	2.00334678
Dispersion correction	-0.021508598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.24294	18.70434	0.46140
y	3.70033	-3.52498	0.17535
z	-14.79943	13.44711	-1.35232
μ [Debye]			3.65914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19512055	Eh
Final Single Point Energy	-1584.21662914
CPCM Dielectric	-0.0190538	Eh
Nuclear Repulsion	2010.12520116	Eh
Dispersion correction	-0.021508598	Eh

Report data

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