Disulfoton_CONF118_octanol

Title:	Disulfoton_CONF118_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384690
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_CONF118_octanol
S	0.629284	-1.244625	-1.064638
S	-3.632001	-0.059622	-0.562503
S	0.554620	0.268069	1.992272
P	1.390625	0.184642	0.261724
O	2.954762	-0.154256	0.204049
O	1.327942	1.594776	-0.483358
C	-1.142279	-1.242486	-0.607897
C	-1.887167	-0.001838	-1.057169
C	3.615188	-0.984975	1.177940
C	1.894718	1.817673	-1.791324
C	-3.496848	0.450975	1.179525
C	3.266120	-2.447568	1.051748
C	0.902389	2.570081	-2.638855
C	-4.862979	0.387123	1.836244
H	-1.207125	-1.394612	0.469323
H	-1.546870	-2.131232	-1.093779
H	-1.867966	0.082531	-2.144035
H	-1.442076	0.907317	-0.651965
H	4.677522	-0.825376	0.999498
H	3.385255	-0.614486	2.179176
H	2.814175	2.388336	-1.654759
H	2.160389	0.873760	-2.273318
H	-2.796611	-0.202796	1.700958
H	-3.096351	1.465412	1.220944
H	3.463690	-2.826858	0.049057
H	3.884204	-3.012880	1.750529
H	2.223834	-2.646121	1.300976
H	0.005928	1.977814	-2.826044
H	0.607535	3.511862	-2.174819
H	1.357629	2.801290	-3.602640
H	-5.260844	-0.628176	1.836428
H	-4.790669	0.714603	2.874134
H	-5.584356	1.034434	1.336048

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	P4	2.093246
S1	C7	1.829495
S2	C8	1.814519
S2	C11	1.820340
S3	P4	1.923710
P4	O5	1.601469
P4	O6	1.596106
O5	C9	1.440389
O6	C10	1.442807
C7	H16	1.090708
C7	C8	1.515226
C7	H15	1.089840
C8	H17	1.090305
C8	H18	1.090348
C9	H20	1.092064
C9	H19	1.088975
C9	C12	1.508957
C10	H21	1.090737
C10	H22	1.092644
C10	C13	1.506368
C11	H24	1.091419
C11	C14	1.517126
C11	H23	1.090707
C12	H25	1.090084
C12	H27	1.089907
C12	H26	1.090826
C13	H29	1.090514
C13	H30	1.090680
C13	H28	1.090625
C14	H32	1.090728
C14	H33	1.090684
C14	H31	1.090472

Solvation input


CPCM Dielectric	-0.01641659Eh
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	-2002.88475951	Eh
Nuclear Repulsion	1536.22767246	Eh
Electronic Energy	-3539.11243196	Eh
One Electron Energy	-5815.70780632	Eh
Two Electron Energy	2276.59537436	Eh
Potential Energy	-4000.72674933	Eh
Kinetic Energy	1997.84198982	Eh
Virial Ratio	2.00252411
Dispersion correction	-0.015548093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.52023	5.69394	1.17371
y	1.04694	-1.34179	-0.29485
z	-1.18157	0.32243	-0.85914
μ [Debye]			3.77236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88475951	Eh
Final Single Point Energy	-2002.9003076
CPCM Dielectric	-0.01641659	Eh
Nuclear Repulsion	1536.22767246	Eh
Dispersion correction	-0.015548093	Eh

Report data

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