iprobenfos_CONF36_water

Title:	iprobenfos_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398066
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H21O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
iprobenfos_CONF36_water
S	0.464132	1.992111	-0.473216
P	0.981536	0.319909	0.646333
O	2.546168	0.178913	0.407792
O	0.258604	-0.876648	-0.123047
O	0.670056	0.407585	2.094393
C	3.245580	0.239954	-0.865377
C	-0.138624	-2.110935	0.538542
C	-1.181354	2.347923	0.263830
C	4.603751	0.836462	-0.574131
C	3.331567	-1.136751	-1.486603
C	-0.931305	-2.888900	-0.485772
C	1.061012	-2.882545	1.048166
C	-2.192872	1.261338	0.070355
C	-2.679331	0.958311	-1.200066
C	-2.672499	0.549992	1.165064
C	-3.633984	-0.031548	-1.369718
C	-3.628008	-0.445133	0.996034
C	-4.110858	-0.737807	-0.270478
H	2.702322	0.908344	-1.541092
H	-0.788302	-1.845523	1.376336
H	-1.485908	3.263749	-0.244431
H	-1.045331	2.588263	1.316579
H	4.517067	1.824442	-0.121953
H	5.181178	0.195416	0.093923
H	5.162520	0.942790	-1.503503
H	3.833840	-1.839638	-0.820644
H	3.910375	-1.076338	-2.408485
H	2.350441	-1.534551	-1.741724
H	-1.770689	-2.306606	-0.866819
H	-0.304616	-3.190222	-1.327111
H	-1.334821	-3.790943	-0.026418
H	0.717361	-3.810386	1.506032
H	1.615474	-2.335672	1.811437
H	1.743469	-3.142189	0.237977
H	-2.309574	1.502959	-2.060866
H	-2.303492	0.778354	2.157384
H	-4.007815	-0.254185	-2.360636
H	-3.993280	-0.990020	1.856788
H	-4.854832	-1.512346	-0.403603

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	2.077825
S1	C8	1.837788
P2	O3	1.588979
P2	O5	1.483774
P2	O4	1.595721
O3	C6	1.453913
O4	C7	1.455663
C6	C9	1.511712
C6	H19	1.094744
C6	C10	1.512823
C7	C12	1.514670
C7	H20	1.092897
C7	C11	1.510891
C8	C13	1.497087
C8	H22	1.088369
C8	H21	1.090789
C9	H25	1.089615
C9	H23	1.089992
C9	H24	1.091173
C10	H26	1.090793
C10	H28	1.089009
C10	H27	1.090199
C11	H30	1.091506
C11	H29	1.090334
C11	H31	1.089731
C12	H33	1.090450
C12	H32	1.090241
C12	H34	1.090674
C13	C15	1.390843
C13	C14	1.393713
C14	H35	1.083669
C14	C16	1.385628
C15	H36	1.083058
C15	C17	1.389907
C16	H37	1.082236
C16	C18	1.390877
C17	C18	1.386670
C17	H38	1.082231
C18	H39	1.082188

Solvation input


CPCM Dielectric	-0.03284721Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1473.47830999	Eh
Nuclear Repulsion	1780.95057206	Eh
Electronic Energy	-3254.42888206	Eh
One Electron Energy	-5564.38803755	Eh
Two Electron Energy	2309.95915550	Eh
Potential Energy	-2942.10138130	Eh
Kinetic Energy	1468.62307131	Eh
Virial Ratio	2.00330598
Dispersion correction	-0.022106930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.14886	-6.37761	-0.22876
y	-15.32371	14.51099	-0.81272
z	-6.05202	4.22074	-1.83128
μ [Debye]			5.12564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.47830999	Eh
Final Single Point Energy	-1473.50041692
CPCM Dielectric	-0.03284721	Eh
Nuclear Repulsion	1780.95057206	Eh
Dispersion correction	-0.022106930	Eh

Report data

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