Disulfoton_CONF833_octanol

Title:	Disulfoton_CONF833_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384576
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_CONF833_octanol
S	-0.071455	-1.330231	-0.706175
S	-3.854682	0.686821	0.490563
S	1.044813	1.086678	1.483830
P	1.328121	0.101852	-0.152320
O	2.671119	-0.767505	-0.227099
O	1.426197	0.985468	-1.480360
C	-1.621941	-0.347260	-0.751361
C	-2.308990	-0.258106	0.596158
C	3.193367	-1.520956	0.883888
C	1.948890	2.330002	-1.478528
C	-5.008600	-0.589642	-0.097733
C	4.696983	-1.425198	0.871378
C	3.439963	2.376994	-1.253134
C	-5.443546	-1.558324	0.983793
H	-2.245646	-0.864568	-1.481408
H	-1.403338	0.639759	-1.157811
H	-1.675537	0.265663	1.311884
H	-2.508812	-1.248953	1.006336
H	2.790051	-1.133737	1.822058
H	2.863291	-2.555800	0.776093
H	1.691801	2.723144	-2.461097
H	1.418685	2.922451	-0.730215
H	-5.868521	-0.041388	-0.486742
H	-4.566032	-1.113533	-0.946962
H	5.118777	-1.808159	-0.058247
H	5.031970	-0.396844	1.010042
H	5.099816	-2.021694	1.690547
H	3.712687	2.065822	-0.244383
H	3.975585	1.753927	-1.969641
H	3.783088	3.404405	-1.381653
H	-5.941679	-1.037812	1.801709
H	-6.143310	-2.291405	0.577311
H	-4.599890	-2.109852	1.400306

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	2.077602
S1	C7	1.836377
S2	C11	1.818509
S2	C8	1.814718
S3	P4	1.930578
P4	O6	1.598151
P4	O5	1.601567
O5	C9	1.440390
O6	C10	1.442561
C7	H16	1.089585
C7	C8	1.515187
C7	H15	1.090681
C8	H17	1.089890
C8	H18	1.090849
C9	H19	1.092138
C9	C12	1.506714
C9	H20	1.091546
C10	H21	1.089081
C10	C13	1.508744
C10	H22	1.091827
C11	H23	1.091501
C11	C14	1.515659
C11	H24	1.091567
C12	H25	1.090308
C12	H26	1.090393
C12	H27	1.090468
C13	H30	1.090791
C13	H28	1.090314
C13	H29	1.090177
C14	H33	1.090606
C14	H31	1.089980
C14	H32	1.091927

Solvation input


CPCM Dielectric	-0.01759510Eh
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	-2002.88414597	Eh
Nuclear Repulsion	1496.26108602	Eh
Electronic Energy	-3499.14523199	Eh
One Electron Energy	-5736.01076042	Eh
Two Electron Energy	2236.86552842	Eh
Potential Energy	-4000.72427786	Eh
Kinetic Energy	1997.84013189	Eh
Virial Ratio	2.00252473
Dispersion correction	-0.014177751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.64062	0.90221	0.26159
y	-3.14581	2.32835	-0.81747
z	0.14410	-0.92086	-0.77676
μ [Debye]			2.94239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88414597	Eh
Final Single Point Energy	-2002.89832372
CPCM Dielectric	-0.0175951	Eh
Nuclear Repulsion	1496.26108602	Eh
Dispersion correction	-0.014177751	Eh

Report data

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