Disulfoton_CONF1218_octanol

Title:	Disulfoton_CONF1218_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384687
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_CONF1218_octanol
S	-0.070139	0.995424	1.021712
S	-3.265636	-1.513195	-0.789043
S	3.193834	1.168435	0.993541
P	1.681300	0.462283	0.035693
O	1.631591	-1.121298	-0.198485
O	1.519824	0.869172	-1.501179
C	-1.391001	0.391689	-0.100868
C	-1.875287	-0.998042	0.257846
C	1.772317	-2.019572	0.916888
C	1.992419	2.128514	-2.016900
C	-4.635838	-0.580040	-0.041023
C	1.692606	-3.431304	0.398735
C	1.162433	3.306913	-1.570061
C	-5.116755	-1.143552	1.280530
H	-1.044763	0.440894	-1.131958
H	-2.188561	1.127773	0.005416
H	-2.158612	-1.061931	1.309260
H	-1.088988	-1.734389	0.090533
H	2.731700	-1.838441	1.407254
H	0.980749	-1.827220	1.646513
H	3.039460	2.261584	-1.737687
H	1.947671	2.013188	-3.098807
H	-4.350364	0.468886	0.057831
H	-5.435895	-0.610262	-0.782823
H	1.803583	-4.122973	1.234119
H	0.732888	-3.634731	-0.077529
H	2.488319	-3.641476	-0.316186
H	1.518911	4.197988	-2.088969
H	0.107904	3.178038	-1.815178
H	1.252999	3.493660	-0.500040
H	-5.462343	-2.171097	1.168715
H	-4.332584	-1.131438	2.038390
H	-5.948353	-0.548560	1.663874

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	1.835581
S1	P4	2.079426
S2	C11	1.818726
S2	C8	1.815056
S3	P4	1.924547
P4	O6	1.598001
P4	O5	1.601574
O5	C9	1.439012
O6	C10	1.440575
C7	H16	1.090513
C7	H15	1.088783
C7	C8	1.514781
C8	H18	1.090168
C8	H17	1.090792
C9	H20	1.093587
C9	H19	1.092558
C9	C12	1.505929
C10	H21	1.091770
C10	H22	1.088956
C10	C13	1.509028
C11	H23	1.091565
C11	H24	1.091454
C11	C14	1.515034
C12	H26	1.090536
C12	H27	1.090158
C12	H25	1.090224
C13	H30	1.089964
C13	H28	1.091035
C13	H29	1.090286
C14	H31	1.089854
C14	H32	1.090607
C14	H33	1.092027

Solvation input


CPCM Dielectric	-0.01962761Eh
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	-2002.88667008	Eh
Nuclear Repulsion	1514.07252830	Eh
Electronic Energy	-3516.95919838	Eh
One Electron Energy	-5770.96771696	Eh
Two Electron Energy	2254.00851858	Eh
Potential Energy	-4000.72852911	Eh
Kinetic Energy	1997.84185903	Eh
Virial Ratio	2.00252513
Dispersion correction	-0.015190355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.24702	14.57924	-1.66778
y	-5.12259	5.09588	-0.02671
z	-1.07208	0.84137	-0.23071
μ [Debye]			4.28006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88667008	Eh
Final Single Point Energy	-2002.90186044
CPCM Dielectric	-0.01962761	Eh
Nuclear Repulsion	1514.0725283	Eh
Dispersion correction	-0.015190355	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License