Tebupirimfos_CONF62_water

Title:	Tebupirimfos_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392762
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_CONF62_water
S	1.674547	0.543610	1.859113
P	1.960768	-0.071706	0.066600
O	3.112860	0.621097	-0.773244
O	0.704778	0.097350	-0.949806
O	2.260655	-1.614958	-0.157563
N	-2.402909	-1.096377	0.498030
N	-2.831745	0.660006	-0.997233
C	-4.708635	-0.375740	0.182272
C	-5.117849	-1.839267	0.358877
C	-5.564159	0.243443	-0.921688
C	-4.950544	0.383670	1.493929
C	-3.230131	-0.271274	-0.137276
C	3.493223	2.019627	-0.634382
C	-0.610843	-0.048102	-0.618377
C	-1.105230	-0.997490	0.259288
C	-1.534785	0.776845	-1.230199
C	4.808963	2.165918	-1.362806
C	2.414542	2.925753	-1.187239
C	3.258302	-2.312060	0.624981
C	2.594922	-3.224038	1.623798
H	-6.188981	-1.899313	0.558794
H	-4.600053	-2.316372	1.189167
H	-4.917626	-2.421683	-0.542554
H	-5.397044	-0.243425	-1.883926
H	-6.619498	0.122999	-0.671499
H	-5.376111	1.308617	-1.046725
H	-4.380750	-0.046158	2.319028
H	-6.007834	0.340971	1.762578
H	-4.672469	1.435344	1.404356
H	3.636021	2.219507	0.430676
H	-0.458415	-1.702555	0.770102
H	-1.215301	1.540315	-1.931750
H	5.175161	3.185156	-1.244431
H	5.565753	1.491653	-0.961943
H	4.696870	1.971160	-2.430391
H	2.200937	2.698179	-2.232361
H	2.754567	3.959815	-1.131378
H	1.487012	2.860734	-0.617374
H	3.854840	-2.874452	-0.091583
H	3.923060	-1.603205	1.122972
H	3.359558	-3.800823	2.144414
H	2.033063	-2.659799	2.367763
H	1.920885	-3.927426	1.134738

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	1.916674
P2	O4	1.624553
P2	O3	1.585128
P2	O5	1.588020
O3	C13	1.455969
O4	C14	1.364500
O5	C19	1.446937
N6	C12	1.329927
N6	C15	1.323158
N7	C16	1.322887
N7	C12	1.328729
C8	C9	1.529888
C8	C12	1.516245
C8	C11	1.534818
C8	C10	1.527755
C9	H21	1.091282
C9	H22	1.088634
C9	H23	1.091731
C10	H25	1.091257
C10	H26	1.088849
C10	H24	1.091270
C11	H29	1.091498
C11	H28	1.091722
C11	H27	1.090965
C13	H30	1.093020
C13	C18	1.513363
C13	C17	1.511018
C14	C16	1.381496
C14	C15	1.384215
C15	H31	1.084628
C16	H32	1.084956
C17	H35	1.090978
C17	H33	1.089477
C17	H34	1.089980
C18	H37	1.089964
C18	H36	1.090732
C18	H38	1.090544
C19	H40	1.091959
C19	H39	1.088856
C19	C20	1.506457
C20	H43	1.090074
C20	H41	1.090133
C20	H42	1.089741

Solvation input


CPCM Dielectric	-0.02233252Eh
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	-1584.18534531	Eh
Nuclear Repulsion	1992.30232197	Eh
Electronic Energy	-3576.48766728	Eh
One Electron Energy	-6133.82054341	Eh
Two Electron Energy	2557.33287612	Eh
Potential Energy	-3163.10825170	Eh
Kinetic Energy	1578.92290638	Eh
Virial Ratio	2.00333293
Dispersion correction	-0.020684446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.77936	12.54595	1.76659
y	0.49116	-0.43774	0.05341
z	-0.16776	-0.38499	-0.55275
μ [Debye]			4.70694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18534531	Eh
Final Single Point Energy	-1584.20602976
CPCM Dielectric	-0.02233252	Eh
Nuclear Repulsion	1992.30232197	Eh
Dispersion correction	-0.020684446	Eh

Report data

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