Disulfoton_CONF55_octanol

Title:	Disulfoton_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384610
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_CONF55_octanol
S	0.430839	-0.595542	-1.593970
S	-3.295188	-1.909581	0.436691
S	-0.430742	2.005742	0.428825
P	0.950417	0.774820	-0.099373
O	1.517068	-0.035905	1.150698
O	2.297269	1.389317	-0.710117
C	-1.333113	-0.886878	-1.211270
C	-1.537910	-1.739230	0.025198
C	2.552385	-1.038823	1.037335
C	2.288506	2.277822	-1.843596
C	-3.612282	-0.310402	1.243878
C	2.024866	-2.377975	1.481861
C	3.580660	3.052386	-1.849569
C	-3.002264	-0.185217	2.625403
H	-1.729867	-1.385525	-2.095910
H	-1.817981	0.085552	-1.131455
H	-1.006939	-1.337705	0.888798
H	-1.156416	-2.747509	-0.141367
H	2.937354	-1.098268	0.017062
H	3.371513	-0.705416	1.674591
H	2.182519	1.687539	-2.756177
H	1.431925	2.953070	-1.776286
H	-3.271138	0.496585	0.593143
H	-4.699450	-0.229442	1.296001
H	2.843557	-3.098984	1.487686
H	1.612357	-2.334477	2.490099
H	1.256406	-2.751899	0.805493
H	3.596313	3.712199	-2.717541
H	3.681425	3.670225	-0.957101
H	4.445798	2.392348	-1.918066
H	-3.383003	-0.952309	3.300096
H	-1.915002	-0.262378	2.600934
H	-3.244200	0.790390	3.053134

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	2.093245
S1	C7	1.828350
S2	C11	1.819196
S2	C8	1.812835
S3	P4	1.923996
P4	O6	1.601445
P4	O5	1.594066
O5	C9	1.445883
O6	C10	1.440240
C7	C8	1.515684
C7	H15	1.090252
C7	H16	1.089535
C8	H17	1.090393
C8	H18	1.090829
C9	C12	1.506389
C9	H19	1.092104
C9	H20	1.090058
C10	C13	1.506535
C10	H22	1.092804
C10	H21	1.092003
C11	H24	1.091424
C11	H23	1.091358
C11	C14	1.515389
C12	H25	1.090937
C12	H26	1.090229
C12	H27	1.089873
C13	H29	1.090127
C13	H28	1.090401
C13	H30	1.090324
C14	H32	1.090271
C14	H33	1.092381
C14	H31	1.090231

Solvation input


CPCM Dielectric	-0.01709739Eh
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	-2002.88626598	Eh
Nuclear Repulsion	1548.25922137	Eh
Electronic Energy	-3551.14548735	Eh
One Electron Energy	-5839.65306541	Eh
Two Electron Energy	2288.50757805	Eh
Potential Energy	-4000.72601296	Eh
Kinetic Energy	1997.83974698	Eh
Virial Ratio	2.00252599
Dispersion correction	-0.016338755	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.02559	-2.60129	1.42430
y	-2.56607	2.02186	-0.54421
z	4.32321	-5.13007	-0.80686
μ [Debye]			4.38474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88626598	Eh
Final Single Point Energy	-2002.90260474
CPCM Dielectric	-0.01709739	Eh
Nuclear Repulsion	1548.25922137	Eh
Dispersion correction	-0.016338755	Eh

Report data

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