Disulfoton_CONF725_octanol

Title:	Disulfoton_CONF725_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384595
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Disulfoton_CONF725_octanol
S	-0.032584	-1.370385	-0.826051
S	-3.766753	0.531088	0.661624
S	1.182279	0.579625	1.704966
P	1.326161	0.050566	-0.143651
O	2.705086	-0.626112	-0.601481
O	1.189985	1.219237	-1.225291
C	-1.518284	-1.000489	0.172263
C	-2.210191	0.285057	-0.235576
C	3.291784	-1.710649	0.147081
C	1.717398	2.543298	-0.999586
C	-4.860263	-0.610204	-0.238860
C	4.450438	-1.224319	0.980077
C	3.226133	2.591873	-1.009615
C	-6.267519	-0.510603	0.320301
H	-1.235993	-0.989221	1.224583
H	-2.160016	-1.867086	0.007850
H	-2.400496	0.309424	-1.309892
H	-1.586898	1.147810	0.004472
H	2.540705	-2.199263	0.773352
H	3.619262	-2.439153	-0.594811
H	1.306289	3.140967	-1.811772
H	1.318666	2.934489	-0.061250
H	-4.851075	-0.346878	-1.298144
H	-4.491136	-1.632553	-0.146049
H	5.211128	-0.742983	0.364567
H	4.124102	-0.521849	1.746603
H	4.914309	-2.076145	1.479255
H	3.663600	2.075413	-0.154685
H	3.637758	2.166276	-1.924974
H	3.541497	3.634819	-0.955991
H	-6.929972	-1.185809	-0.222613
H	-6.304245	-0.789272	1.373892
H	-6.669621	0.498222	0.221562

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	C7	1.827774
S1	P4	2.081096
S2	C8	1.813390
S2	C11	1.819116
S3	P4	1.928209
P4	O6	1.598212
P4	O5	1.602790
O5	C9	1.442491
O6	C10	1.442999
C7	H16	1.090799
C7	H15	1.089584
C7	C8	1.515815
C8	H18	1.091082
C8	H17	1.091313
C9	H19	1.093197
C9	H20	1.090121
C9	C12	1.507607
C10	H22	1.092013
C10	C13	1.509550
C10	H21	1.088974
C11	C14	1.517548
C11	H24	1.090902
C11	H23	1.091562
C12	H27	1.090854
C12	H26	1.089735
C12	H25	1.090498
C13	H29	1.090161
C13	H30	1.090902
C13	H28	1.090419
C14	H33	1.090488
C14	H32	1.090440
C14	H31	1.090643

Solvation input


CPCM Dielectric	-0.01704981Eh
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	-2002.88551496	Eh
Nuclear Repulsion	1502.97332125	Eh
Electronic Energy	-3505.85883621	Eh
One Electron Energy	-5749.43821903	Eh
Two Electron Energy	2243.57938283	Eh
Potential Energy	-4000.72630180	Eh
Kinetic Energy	1997.84078685	Eh
Virial Ratio	2.00252509
Dispersion correction	-0.014388836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.05834	3.25363	0.19529
y	0.51323	-1.13952	-0.62629
z	-1.39656	0.37817	-1.01838
μ [Debye]			3.07913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88551496	Eh
Final Single Point Energy	-2002.89990379
CPCM Dielectric	-0.01704981	Eh
Nuclear Repulsion	1502.97332125	Eh
Dispersion correction	-0.014388836	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License