Disulfoton_CONF1421_octanol

Title:	Disulfoton_CONF1421_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384675
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_CONF1421_octanol
S	0.246587	-0.603852	-1.110358
S	-3.643637	-0.048350	0.951567
S	1.033742	0.250464	2.106615
P	1.586849	0.218484	0.262982
O	2.908328	-0.613060	-0.094981
O	1.970975	1.678256	-0.244697
C	-1.336637	0.140976	-0.553900
C	-2.070597	-0.766538	0.411927
C	3.072184	-1.990080	0.297292
C	2.310676	1.991525	-1.612696
C	-4.694562	-0.396610	-0.490116
C	4.539706	-2.256214	0.504621
C	1.237445	2.853858	-2.225202
C	-6.093738	0.131086	-0.234501
H	-1.907555	0.300856	-1.468487
H	-1.143083	1.119312	-0.114987
H	-1.474388	-0.917487	1.312105
H	-2.252719	-1.748108	-0.029491
H	2.511204	-2.186188	1.214495
H	2.664930	-2.626906	-0.490380
H	3.264113	2.517826	-1.572219
H	2.463251	1.084197	-2.200214
H	-4.272914	0.072271	-1.380325
H	-4.717526	-1.474693	-0.659304
H	4.944061	-1.651831	1.316888
H	4.679293	-3.305570	0.765869
H	5.116441	-2.058754	-0.399446
H	0.293766	2.315823	-2.320272
H	1.066308	3.757222	-1.639354
H	1.549427	3.159339	-3.224737
H	-6.736120	-0.091141	-1.087361
H	-6.542939	-0.328522	0.646586
H	-6.096277	1.212044	-0.091230

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	1.836032
S1	P4	2.087726
S2	C8	1.811480
S2	C11	1.817740
S3	P4	1.925080
P4	O6	1.592553
P4	O5	1.601846
O5	C9	1.441149
O6	C10	1.443937
C7	H16	1.089610
C7	H15	1.089944
C7	C8	1.514959
C8	H18	1.091558
C8	H17	1.090216
C9	C12	1.505800
C9	H20	1.091710
C9	H19	1.092894
C10	H21	1.089804
C10	H22	1.091650
C10	C13	1.506853
C11	H24	1.091520
C11	C14	1.517068
C11	H23	1.090921
C12	H26	1.090359
C12	H25	1.090211
C12	H27	1.090390
C13	H29	1.090217
C13	H30	1.090744
C13	H28	1.090436
C14	H33	1.090414
C14	H31	1.090601
C14	H32	1.090567

Solvation input


CPCM Dielectric	-0.02015511Eh
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	-2002.88502479	Eh
Nuclear Repulsion	1494.21277267	Eh
Electronic Energy	-3497.09779746	Eh
One Electron Energy	-5731.67799298	Eh
Two Electron Energy	2234.58019551	Eh
Potential Energy	-4000.72676724	Eh
Kinetic Energy	1997.84174244	Eh
Virial Ratio	2.00252437
Dispersion correction	-0.013887563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.97368	8.03092	0.05724
y	-1.36933	0.63189	-0.73744
z	-11.42853	8.75718	-2.67135
μ [Debye]			7.04552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88502479	Eh
Final Single Point Energy	-2002.89891236
CPCM Dielectric	-0.02015511	Eh
Nuclear Repulsion	1494.21277267	Eh
Dispersion correction	-0.013887563	Eh

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