iprobenfos_CONF450_water

Title:	iprobenfos_CONF450_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398064
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_CONF450_water
S	-0.355240	-0.566274	2.242869
P	1.114816	-0.544663	0.788141
O	0.999328	0.904663	0.152448
O	0.636834	-1.482129	-0.409168
O	2.412789	-0.896211	1.417834
C	1.536168	1.297372	-1.144266
C	0.802254	-2.927619	-0.356391
C	-1.916700	-0.555936	1.271947
C	1.364621	2.797263	-1.219241
C	2.981622	0.877906	-1.314606
C	-0.391477	-3.533075	-1.058271
C	2.115812	-3.300929	-1.007682
C	-2.110928	0.641295	0.395684
C	-2.139169	0.498283	-0.987785
C	-2.280455	1.909133	0.948172
C	-2.335277	1.603293	-1.807495
C	-2.477519	3.011896	0.132260
C	-2.504209	2.862223	-1.249997
H	0.918867	0.820642	-1.909832
H	0.804109	-3.247592	0.690058
H	-2.682422	-0.599853	2.048289
H	-1.980627	-1.482404	0.704786
H	1.980968	3.303439	-0.474494
H	1.669593	3.149282	-2.204284
H	0.325275	3.090204	-1.069431
H	3.352192	1.272796	-2.260655
H	3.105637	-0.204537	-1.351914
H	3.609070	1.277552	-0.517104
H	-0.447773	-3.205119	-2.097428
H	-0.303275	-4.619288	-1.053845
H	-1.325969	-3.275385	-0.559683
H	2.965921	-2.866050	-0.483176
H	2.143856	-2.976592	-2.049040
H	2.235967	-4.384240	-0.989938
H	-2.011449	-0.482883	-1.429358
H	-2.257814	2.033808	2.024405
H	-2.354517	1.477818	-2.882357
H	-2.611578	3.990937	0.573636
H	-2.655350	3.723941	-1.887031

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	C8	1.838737
S1	P2	2.068276
P2	O4	1.594007
P2	O5	1.484868
P2	O3	1.586817
O3	C6	1.457355
O4	C7	1.455881
C6	C9	1.511530
C6	C10	1.514696
C6	H19	1.092897
C7	H20	1.094277
C7	C12	1.512936
C7	C11	1.511359
C8	H21	1.091314
C8	H22	1.088164
C8	C13	1.496303
C9	H25	1.090182
C9	H23	1.091213
C9	H24	1.089603
C10	H27	1.090163
C10	H26	1.090077
C10	H28	1.090604
C11	H31	1.090078
C11	H30	1.089797
C11	H29	1.091133
C12	H34	1.090099
C12	H33	1.091058
C12	H32	1.089455
C13	C14	1.391128
C13	C15	1.393340
C14	C16	1.389759
C14	H35	1.083506
C15	C17	1.385869
C15	H36	1.083667
C16	H37	1.082332
C16	C18	1.387172
C17	H38	1.082269
C17	C18	1.390593
C18	H39	1.082226

Solvation input


CPCM Dielectric	-0.03620902Eh
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	-1473.48030400	Eh
Nuclear Repulsion	1793.72655636	Eh
Electronic Energy	-3267.20686036	Eh
One Electron Energy	-5589.52957979	Eh
Two Electron Energy	2322.32271943	Eh
Potential Energy	-2942.10080030	Eh
Kinetic Energy	1468.62049630	Eh
Virial Ratio	2.00330910
Dispersion correction	-0.022988752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.01055	-4.74381	-1.73326
y	-2.55024	2.19523	-0.35500
z	-17.43795	15.27981	-2.15815
μ [Debye]			7.09331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.480304	Eh
Final Single Point Energy	-1473.50329275
CPCM Dielectric	-0.03620902	Eh
Nuclear Repulsion	1793.72655636	Eh
Dispersion correction	-0.022988752	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License