Disulfoton_CONF33_octanol

Title:	Disulfoton_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384646
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_CONF33_octanol
S	0.454945	-0.554614	-1.641407
S	-3.334874	-1.729702	0.361588
S	-0.164805	1.954655	0.583500
P	1.111113	0.673180	-0.074993
O	1.609893	-0.263873	1.116023
O	2.510215	1.200073	-0.645340
C	-1.320378	-0.714384	-1.226792
C	-1.572913	-1.644817	-0.057038
C	2.560336	-1.334257	0.941086
C	2.716062	1.883796	-1.895705
C	-3.531584	-0.196381	1.320252
C	2.061156	-2.555313	1.669112
C	1.942065	3.170556	-2.036412
C	-2.929734	-0.257622	2.709461
H	-1.779188	-1.102680	-2.136045
H	-1.713426	0.286318	-1.053251
H	-1.010973	-1.343723	0.827912
H	-1.260970	-2.660331	-0.305037
H	2.708739	-1.558791	-0.117840
H	3.514800	-0.994135	1.345106
H	3.786649	2.080935	-1.918295
H	2.489927	1.202944	-2.719060
H	-3.118298	0.638728	0.751720
H	-4.609062	-0.031566	1.377102
H	1.885061	-2.350943	2.725607
H	1.138432	-2.934374	1.228750
H	2.811498	-3.344129	1.603708
H	2.279416	3.671931	-2.944757
H	0.869855	3.005584	-2.128465
H	2.118752	3.843618	-1.198091
H	-3.394009	-1.040253	3.309439
H	-1.855561	-0.442638	2.683550
H	-3.079575	0.694297	3.223558

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	1.830083
S1	P4	2.095635
S2	C8	1.812997
S2	C11	1.819012
S3	P4	1.924515
P4	O6	1.600124
P4	O5	1.595421
O5	C9	1.442105
O6	C10	1.439883
C7	C8	1.515851
C7	H15	1.089964
C7	H16	1.089040
C8	H17	1.090674
C8	H18	1.090908
C9	H20	1.090833
C9	H19	1.092595
C9	C12	1.506712
C10	H21	1.088821
C10	H22	1.092067
C10	C13	1.508185
C11	H24	1.091492
C11	C14	1.515215
C11	H23	1.091531
C12	H27	1.090652
C12	H25	1.090394
C12	H26	1.090424
C13	H29	1.088726
C13	H28	1.090996
C13	H30	1.089501
C14	H32	1.090298
C14	H33	1.092199
C14	H31	1.089971

Solvation input


CPCM Dielectric	-0.01743712Eh
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	-2002.88295191	Eh
Nuclear Repulsion	1556.47556344	Eh
Electronic Energy	-3559.35851535	Eh
One Electron Energy	-5856.18397138	Eh
Two Electron Energy	2296.82545602	Eh
Potential Energy	-4000.72587414	Eh
Kinetic Energy	1997.84292223	Eh
Virial Ratio	2.00252274
Dispersion correction	-0.016533930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.60590	0.77126	1.37716
y	-2.99858	2.33387	-0.66471
z	4.08650	-5.09610	-1.00960
μ [Debye]			4.65761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88295191	Eh
Final Single Point Energy	-2002.89948584
CPCM Dielectric	-0.01743712	Eh
Nuclear Repulsion	1556.47556344	Eh
Dispersion correction	-0.016533930	Eh

Report data

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