iprobenfos_CONF275_octanol

Title:	iprobenfos_CONF275_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398108
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_CONF275_octanol
S	0.150386	0.613720	2.132832
P	1.355977	-0.301423	0.712283
O	1.772390	0.879808	-0.263989
O	0.430929	-1.186073	-0.243249
O	2.433619	-1.039043	1.413046
C	3.003968	0.870495	-1.043413
C	-0.067701	-2.473719	0.204291
C	-0.816991	1.860292	1.189420
C	2.827453	0.028249	-2.288149
C	3.320612	2.315532	-1.352627
C	-1.515542	-2.567113	-0.219153
C	0.798582	-3.560953	-0.393071
C	-1.890791	1.297059	0.314182
C	-1.725735	1.245587	-1.066437
C	-3.082755	0.834520	0.868054
C	-2.734751	0.747866	-1.880311
C	-4.090873	0.336673	0.057265
C	-3.919291	0.291611	-1.321079
H	3.798447	0.450690	-0.421103
H	-0.013158	-2.526534	1.296966
H	-0.125338	2.489929	0.632971
H	-1.246541	2.478211	1.979547
H	1.996352	0.389102	-2.896246
H	3.733576	0.081067	-2.892532
H	2.655700	-1.022467	-2.052758
H	4.260152	2.372736	-1.902421
H	3.434345	2.903658	-0.441458
H	2.543334	2.772433	-1.967886
H	-2.116438	-1.785553	0.246309
H	-1.619346	-2.490335	-1.302714
H	-1.926494	-3.528903	0.089435
H	1.837409	-3.462228	-0.077450
H	0.762688	-3.538446	-1.483696
H	0.443850	-4.538586	-0.065325
H	-0.806040	1.605033	-1.512104
H	-3.224932	0.868624	1.942168
H	-2.593790	0.718959	-2.953257
H	-5.013620	-0.014856	0.500991
H	-4.707494	-0.094195	-1.954783

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	2.075788
S1	C8	1.838419
P2	O4	1.597298
P2	O5	1.482047
P2	O3	1.588022
O3	C6	1.457523
O4	C7	1.451536
C6	H19	1.093025
C6	C10	1.511294
C6	C9	1.513243
C7	H20	1.095310
C7	C11	1.511380
C7	C12	1.513065
C8	H21	1.088330
C8	H22	1.091163
C8	C13	1.495433
C9	H24	1.090471
C9	H25	1.090372
C9	H23	1.091204
C10	H26	1.090083
C10	H28	1.091542
C10	H27	1.090439
C11	H30	1.091226
C11	H31	1.090481
C11	H29	1.090214
C12	H33	1.091448
C12	H32	1.090195
C12	H34	1.090421
C13	C14	1.391403
C13	C15	1.393375
C14	H35	1.083356
C14	C16	1.388607
C15	H36	1.084019
C15	C17	1.386193
C16	H37	1.082552
C16	C18	1.387099
C17	H38	1.082556
C17	C18	1.389713
C18	H39	1.082447

Solvation input


CPCM Dielectric	-0.02620378Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1473.49112258	Eh
Nuclear Repulsion	1771.29586711	Eh
Electronic Energy	-3244.78698969	Eh
One Electron Energy	-5544.60720766	Eh
Two Electron Energy	2299.82021798	Eh
Potential Energy	-2942.10149366	Eh
Kinetic Energy	1468.61037107	Eh
Virial Ratio	2.00332338
Dispersion correction	-0.021737170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.51893	-1.60472	-1.08579
y	-5.12189	5.65902	0.53713
z	-15.39125	13.88617	-1.50508
μ [Debye]			4.91082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.49112258	Eh
Final Single Point Energy	-1473.51285975
CPCM Dielectric	-0.02620378	Eh
Nuclear Repulsion	1771.29586711	Eh
Dispersion correction	-0.021737170	Eh

Report data

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