Disulfoton_CONF778_octanol

Title:	Disulfoton_CONF778_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384588
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_CONF778_octanol
S	0.154207	-1.531332	0.005188
S	-3.774816	0.479887	0.564390
S	1.129193	1.011566	2.069457
P	1.351455	0.134866	0.369876
O	2.827937	-0.448607	0.188012
O	1.051548	1.038236	-0.925127
C	-1.443378	-0.983155	0.711171
C	-2.109902	0.134079	-0.066700
C	3.306979	-1.064996	-1.029089
C	1.351926	2.447900	-0.959363
C	-4.729399	-0.865047	-0.201372
C	3.610930	-2.522065	-0.789423
C	2.833246	2.736910	-0.979682
C	-5.002015	-0.658624	-1.677785
H	-1.281790	-0.705228	1.752217
H	-2.047188	-1.891662	0.698640
H	-2.152668	-0.091315	-1.133001
H	-1.556900	1.066854	0.044670
H	2.588604	-0.943325	-1.842755
H	4.209232	-0.521501	-1.309833
H	0.874414	2.808081	-1.869509
H	0.870648	2.939159	-0.111173
H	-4.224385	-1.815822	-0.021024
H	-5.665932	-0.903778	0.357867
H	2.714308	-3.094853	-0.551059
H	4.045796	-2.948031	-1.694471
H	4.330542	-2.652101	0.019064
H	3.331853	2.232201	-1.807781
H	2.980044	3.810152	-1.108622
H	3.322287	2.451828	-0.047664
H	-4.080942	-0.604719	-2.259336
H	-5.587493	-1.491491	-2.072734
H	-5.564111	0.258863	-1.851466

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	1.830625
S1	P4	2.083894
S2	C8	1.813780
S2	C11	1.818369
S3	P4	1.925248
P4	O6	1.607188
P4	O5	1.597972
O5	C9	1.445943
O6	C10	1.441718
C7	H15	1.089555
C7	H16	1.090930
C7	C8	1.515767
C8	H18	1.090084
C8	H17	1.090701
C9	C12	1.507606
C9	H19	1.092208
C9	H20	1.090075
C10	H21	1.089089
C10	C13	1.509387
C10	H22	1.091966
C11	C14	1.515495
C11	H24	1.091486
C11	H23	1.091576
C12	H27	1.090139
C12	H25	1.090337
C12	H26	1.090719
C13	H29	1.090882
C13	H28	1.090453
C13	H30	1.090454
C14	H31	1.090634
C14	H33	1.089908
C14	H32	1.091987

Solvation input


CPCM Dielectric	-0.02031222Eh
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	-2002.88369256	Eh
Nuclear Repulsion	1518.05489401	Eh
Electronic Energy	-3520.93858657	Eh
One Electron Energy	-5779.32721851	Eh
Two Electron Energy	2258.38863194	Eh
Potential Energy	-4000.71783389	Eh
Kinetic Energy	1997.83414133	Eh
Virial Ratio	2.00252751
Dispersion correction	-0.015153046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.48118	3.58585	0.10467
y	-2.13368	1.45532	-0.67836
z	-14.88728	12.45076	-2.43652
μ [Debye]			6.43420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88369256	Eh
Final Single Point Energy	-2002.8988456
CPCM Dielectric	-0.02031222	Eh
Nuclear Repulsion	1518.05489401	Eh
Dispersion correction	-0.015153046	Eh

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