Disulfoton_CONF1002_octanol

Title:	Disulfoton_CONF1002_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384711
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_CONF1002_octanol
S	-0.060723	-0.031134	-1.397519
S	-3.466984	-0.765845	1.374562
S	0.733070	1.976248	1.236221
P	1.311991	0.565391	0.064633
O	1.759161	-0.728625	0.881136
O	2.603952	0.843183	-0.842251
C	-1.648224	0.140925	-0.505446
C	-1.851172	-0.912306	0.565669
C	2.245864	-1.940500	0.265788
C	2.708134	2.012907	-1.677499
C	-4.567137	-1.481619	0.113829
C	3.745883	-2.048433	0.386144
C	4.167576	2.314726	-1.898879
C	-5.961548	-1.635470	0.694025
H	-2.399984	0.057375	-1.291683
H	-1.704575	1.147933	-0.092790
H	-1.115271	-0.797188	1.362857
H	-1.735827	-1.918531	0.158704
H	1.754329	-2.755192	0.797246
H	1.930463	-2.000555	-0.778571
H	2.200371	1.816127	-2.623831
H	2.209257	2.856879	-1.195311
H	-4.594910	-0.841527	-0.768879
H	-4.170685	-2.452706	-0.188038
H	4.060431	-3.023176	0.011150
H	4.259993	-1.285605	-0.197614
H	4.070850	-1.971939	1.424028
H	4.675029	2.542012	-0.961002
H	4.682740	1.485388	-2.384520
H	4.255970	3.187277	-2.546809
H	-6.378825	-0.676871	1.004496
H	-6.632056	-2.057945	-0.055381
H	-5.965219	-2.301971	1.557079

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	2.092385
S1	C7	1.829087
S2	C8	1.812900
S2	C11	1.819922
S3	P4	1.923093
P4	O6	1.602738
P4	O5	1.594088
O5	C9	1.443667
O6	C10	1.441092
C7	H16	1.089736
C7	H15	1.091005
C7	C8	1.515840
C8	H17	1.091014
C8	H18	1.091519
C9	C12	1.508705
C9	H20	1.092598
C9	H19	1.089852
C10	C13	1.506677
C10	H22	1.092553
C10	H21	1.091829
C11	H24	1.091470
C11	H23	1.090717
C11	C14	1.518117
C12	H27	1.090256
C12	H25	1.090727
C12	H26	1.089490
C13	H28	1.090312
C13	H30	1.090400
C13	H29	1.090432
C14	H33	1.090458
C14	H32	1.090722
C14	H31	1.090607

Solvation input


CPCM Dielectric	-0.01937165Eh
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	-2002.88626482	Eh
Nuclear Repulsion	1495.29669477	Eh
Electronic Energy	-3498.18295958	Eh
One Electron Energy	-5733.85658572	Eh
Two Electron Energy	2235.67362613	Eh
Potential Energy	-4000.70995430	Eh
Kinetic Energy	1997.82368949	Eh
Virial Ratio	2.00253405
Dispersion correction	-0.013969348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.97546	2.19933	0.22386
y	-9.30745	7.83370	-1.47375
z	-7.05762	4.81217	-2.24545
μ [Debye]			6.85065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88626482	Eh
Final Single Point Energy	-2002.90023417
CPCM Dielectric	-0.01937165	Eh
Nuclear Repulsion	1495.29669477	Eh
Dispersion correction	-0.013969348	Eh

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