Tebupirimfos_CONF172_octanol

Title:	Tebupirimfos_CONF172_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393060
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_CONF172_octanol
S	1.969025	-1.172870	1.920688
P	1.862916	-0.893498	0.024826
O	1.850300	0.616460	-0.471348
O	0.562763	-1.516051	-0.730196
O	2.928755	-1.633886	-0.888292
N	-2.354184	0.536386	-1.244078
N	-2.638856	-0.698180	0.733786
C	-4.375896	0.893414	0.048102
C	-4.101944	2.393424	0.215950
C	-5.100886	0.373865	1.285727
C	-5.257888	0.671777	-1.185148
C	-3.047343	0.191809	-0.159439
C	1.922698	1.790254	0.385527
C	-0.663077	-0.939877	-0.527793
C	-1.171204	-0.017865	-1.427859
C	-1.453941	-1.266237	0.555070
C	2.654641	2.853337	-0.400855
C	0.530448	2.214283	0.796387
C	4.291431	-1.841555	-0.466948
C	5.089198	-0.561573	-0.421392
H	-5.039702	2.932925	0.363296
H	-3.609687	2.815280	-0.660823
H	-3.468768	2.589926	1.083920
H	-4.523749	0.529198	2.197780
H	-6.048000	0.904193	1.402235
H	-5.327194	-0.690709	1.212944
H	-4.793299	1.059606	-2.091544
H	-6.214668	1.181661	-1.056484
H	-5.468122	-0.388203	-1.342007
H	2.501171	1.528556	1.275057
H	-0.610054	0.266147	-2.312586
H	-1.133187	-2.001179	1.285664
H	2.113552	3.125467	-1.308513
H	2.754154	3.750573	0.210462
H	3.657938	2.527984	-0.677808
H	-0.083662	2.473639	-0.067310
H	0.596455	3.095366	1.436037
H	0.022874	1.435821	1.367491
H	4.296331	-2.344337	0.502414
H	4.702994	-2.529532	-1.203455
H	4.756199	0.105266	0.375465
H	6.133440	-0.806068	-0.222768
H	5.046765	-0.026885	-1.370325

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	1.919271
P2	O4	1.627276
P2	O5	1.586812
P2	O3	1.589440
O3	C13	1.455084
O4	C14	1.369535
O5	C19	1.441368
N6	C15	1.319246
N6	C12	1.332533
N7	C16	1.326142
N7	C12	1.325441
C8	C9	1.534032
C8	C11	1.532298
C8	C12	1.516699
C8	C10	1.525535
C9	H23	1.092198
C9	H21	1.091862
C9	H22	1.090418
C10	H24	1.090439
C10	H26	1.090794
C10	H25	1.091717
C11	H27	1.089866
C11	H28	1.091771
C11	H29	1.091953
C13	H30	1.092877
C13	C18	1.512272
C13	C17	1.511384
C14	C16	1.380061
C14	C15	1.385070
C15	H31	1.085493
C16	H32	1.084800
C17	H34	1.090249
C17	H35	1.090487
C17	H33	1.091181
C18	H36	1.091040
C18	H37	1.090787
C18	H38	1.090777
C19	C20	1.508927
C19	H40	1.088641
C19	H39	1.092006
C20	H41	1.091120
C20	H42	1.090720
C20	H43	1.090030

Solvation input


CPCM Dielectric	-0.01918417Eh
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	-1584.19524523	Eh
Nuclear Repulsion	2040.27720107	Eh
Electronic Energy	-3624.47244630	Eh
One Electron Energy	-6229.42112090	Eh
Two Electron Energy	2604.94867460	Eh
Potential Energy	-3163.11922189	Eh
Kinetic Energy	1578.92397665	Eh
Virial Ratio	2.00333852
Dispersion correction	-0.023140155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.69013	12.11081	1.42068
y	21.33781	-20.23007	1.10774
z	-0.16113	-0.34084	-0.50197
μ [Debye]			4.75350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19524523	Eh
Final Single Point Energy	-1584.21838539
CPCM Dielectric	-0.01918417	Eh
Nuclear Repulsion	2040.27720107	Eh
Dispersion correction	-0.023140155	Eh

Report data

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