Tebupirimfos_CONF222_water

Title:	Tebupirimfos_CONF222_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392859
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_CONF222_water
S	1.835776	0.412045	1.905896
P	1.947264	0.122693	0.012718
O	3.200486	0.705972	-0.760856
O	0.740274	0.782859	-0.863201
O	1.897535	-1.375762	-0.509300
N	-2.575253	0.821823	0.566278
N	-2.414366	-0.973627	-0.942082
C	-4.507027	-0.653272	0.244678
C	-5.204433	0.338224	1.171590
C	-4.463845	-2.028919	0.922173
C	-5.299345	-0.751992	-1.063053
C	-3.083780	-0.232206	-0.060088
C	3.908627	1.915002	-0.362243
C	-0.554689	0.427707	-0.581564
C	-1.316257	1.150294	0.312341
C	-1.160391	-0.649951	-1.203037
C	5.247618	1.867401	-1.060811
C	3.099050	3.141788	-0.719831
C	2.127145	-2.529324	0.330713
C	0.826167	-3.071201	0.864985
H	-5.262729	1.335490	0.734408
H	-4.705152	0.424515	2.136404
H	-6.224938	-0.000336	1.357788
H	-3.884173	-1.999117	1.846979
H	-5.474978	-2.353387	1.173976
H	-4.023417	-2.785331	0.272381
H	-6.330303	-1.039687	-0.850438
H	-4.880784	-1.496495	-1.739049
H	-5.324267	0.205218	-1.587416
H	4.057260	1.870527	0.719767
H	-0.909847	2.017859	0.820153
H	-0.628193	-1.248712	-1.934118
H	5.844475	2.725306	-0.752870
H	5.802432	0.965486	-0.802215
H	5.134061	1.909386	-2.145172
H	3.673600	4.034956	-0.474604
H	2.164099	3.194556	-0.161115
H	2.872502	3.169276	-1.786510
H	2.624160	-3.254555	-0.311407
H	2.812336	-2.273523	1.140008
H	1.028796	-3.972916	1.444153
H	0.333024	-2.354238	1.521448
H	0.141258	-3.338202	0.059662

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	1.918405
P2	O4	1.630913
P2	O5	1.587559
P2	O3	1.584044
O3	C13	1.456746
O4	C14	1.371999
O5	C19	1.445354
N6	C15	1.325688
N6	C12	1.327370
N7	C16	1.321104
N7	C12	1.332567
C8	C10	1.534037
C8	C11	1.532212
C8	C12	1.515193
C8	C9	1.525977
C9	H21	1.090443
C9	H22	1.089768
C9	H23	1.091203
C10	H26	1.090122
C10	H25	1.091363
C10	H24	1.091867
C11	H28	1.089242
C11	H27	1.091260
C11	H29	1.091709
C13	C18	1.512709
C13	H30	1.093076
C13	C17	1.511013
C14	C16	1.383637
C14	C15	1.378834
C15	H31	1.084302
C16	H32	1.084541
C17	H33	1.089526
C17	H34	1.090019
C17	H35	1.091099
C18	H36	1.089951
C18	H37	1.090450
C18	H38	1.090818
C19	C20	1.507190
C19	H39	1.088716
C19	H40	1.090816
C20	H43	1.090383
C20	H42	1.090032
C20	H41	1.090681

Solvation input


CPCM Dielectric	-0.02114222Eh
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	-1584.18603107	Eh
Nuclear Repulsion	2016.96140093	Eh
Electronic Energy	-3601.14743200	Eh
One Electron Energy	-6183.15089205	Eh
Two Electron Energy	2582.00346005	Eh
Potential Energy	-3163.12157700	Eh
Kinetic Energy	1578.93554593	Eh
Virial Ratio	2.00332533
Dispersion correction	-0.021464526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.64394	13.89283	1.24889
y	-4.08628	3.84480	-0.24148
z	-0.00176	-0.49905	-0.50082
μ [Debye]			3.47478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18603107	Eh
Final Single Point Energy	-1584.20749559
CPCM Dielectric	-0.02114222	Eh
Nuclear Repulsion	2016.96140093	Eh
Dispersion correction	-0.021464526	Eh

Report data

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