Tebupirimfos_CONF79_octanol

Title:	Tebupirimfos_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392935
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_CONF79_octanol
S	1.731701	-0.224772	2.000589
P	1.928120	-0.299651	0.093996
O	1.945123	1.077827	-0.693311
O	0.734017	-1.065663	-0.710422
O	3.183644	-1.075830	-0.489783
N	-2.629263	-0.976803	0.590512
N	-2.425703	0.645326	-1.095983
C	-4.570176	0.383340	0.066217
C	-4.985868	1.568951	-0.800000
C	-4.761896	0.747443	1.542642
C	-5.447907	-0.827702	-0.274521
C	-3.118920	0.005287	-0.164844
C	2.529186	2.302844	-0.172098
C	-0.569308	-0.689479	-0.519499
C	-1.366695	-1.321558	0.421260
C	-1.157622	0.303730	-1.277010
C	4.036033	2.257121	-0.303020
C	1.899647	3.434103	-0.952192
C	3.809567	-2.190307	0.180493
C	2.984569	-3.451416	0.112525
H	-4.389922	2.458053	-0.590546
H	-6.029395	1.817904	-0.598603
H	-4.898637	1.352809	-1.864820
H	-4.149929	1.605754	1.827137
H	-5.804653	1.011194	1.728727
H	-4.505653	-0.081952	2.201275
H	-6.499498	-0.586026	-0.109043
H	-5.202807	-1.690372	0.345359
H	-5.337559	-1.121566	-1.320308
H	2.250243	2.385261	0.882279
H	-0.973653	-2.126231	1.034184
H	-0.603105	0.826701	-2.048897
H	4.339975	2.102895	-1.339419
H	4.457848	3.204320	0.033918
H	4.476987	1.470190	0.310247
H	2.267651	4.386136	-0.570012
H	0.813934	3.432420	-0.850757
H	2.151056	3.376766	-2.012446
H	4.759061	-2.320180	-0.335707
H	4.023028	-1.913599	1.214675
H	2.058887	-3.371080	0.682901
H	2.742691	-3.720419	-0.915583
H	3.563595	-4.268907	0.544027

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	1.918146
P2	O4	1.630872
P2	O3	1.586691
P2	O5	1.587322
O3	C13	1.453774
O4	C14	1.369899
O5	C19	1.443298
N6	C15	1.319689
N6	C12	1.332226
N7	C16	1.325703
N7	C12	1.325602
C8	C10	1.532696
C8	C9	1.526042
C8	C12	1.517385
C8	C11	1.533994
C9	H21	1.090653
C9	H23	1.090031
C9	H22	1.091553
C10	H25	1.091574
C10	H24	1.091851
C10	H26	1.089658
C11	H28	1.090195
C11	H29	1.091881
C11	H27	1.091620
C13	C17	1.513215
C13	H30	1.093761
C13	C18	1.511494
C14	C16	1.380725
C14	C15	1.385777
C15	H31	1.085199
C16	H32	1.084803
C17	H34	1.090248
C17	H35	1.090778
C17	H33	1.091004
C18	H38	1.091161
C18	H37	1.090442
C18	H36	1.089888
C19	H40	1.091634
C19	C20	1.508522
C19	H39	1.088517
C20	H42	1.089896
C20	H43	1.090760
C20	H41	1.090261

Solvation input


CPCM Dielectric	-0.01867617Eh
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	-1584.19742924	Eh
Nuclear Repulsion	2009.51105801	Eh
Electronic Energy	-3593.70848725	Eh
One Electron Energy	-6168.25931444	Eh
Two Electron Energy	2574.55082719	Eh
Potential Energy	-3163.10765731	Eh
Kinetic Energy	1578.91022807	Eh
Virial Ratio	2.00334864
Dispersion correction	-0.020970807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.48441	12.96920	1.48479
y	7.94908	-7.84237	0.10671
z	-1.95935	1.41711	-0.54224
μ [Debye]			4.02698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19742924	Eh
Final Single Point Energy	-1584.21840005
CPCM Dielectric	-0.01867617	Eh
Nuclear Repulsion	2009.51105801	Eh
Dispersion correction	-0.020970807	Eh

Report data

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