Disulfoton_CONF1224_octanol

Title:	Disulfoton_CONF1224_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384686
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_CONF1224_octanol
S	-0.220598	-0.047350	-1.472341
S	-3.670974	-0.308304	1.317494
S	1.075667	1.011902	1.528375
P	1.381154	0.128176	-0.161005
O	1.911227	-1.375503	-0.065268
O	2.475720	0.788027	-1.126725
C	-1.520885	-0.719248	-0.363889
C	-2.375689	0.372060	0.246935
C	2.760290	-1.829086	1.008614
C	2.497787	2.198170	-1.421389
C	-4.878321	-0.875260	0.081223
C	4.148236	-1.238953	0.950433
C	3.922694	2.610912	-1.682635
C	-6.055572	-1.524966	0.783372
H	-1.054986	-1.339668	0.400973
H	-2.109118	-1.380375	-1.000445
H	-2.832649	0.994448	-0.524624
H	-1.765516	1.022957	0.873791
H	2.280438	-1.611156	1.964700
H	2.793626	-2.911062	0.889978
H	1.869184	2.378644	-2.295747
H	2.081132	2.761908	-0.583235
H	-5.209819	-0.019233	-0.509310
H	-4.407002	-1.586674	-0.598249
H	4.148738	-0.167220	1.150891
H	4.765193	-1.714236	1.714067
H	4.620618	-1.414643	-0.016347
H	4.547099	2.466098	-0.800869
H	4.356999	2.056168	-2.514851
H	3.946093	3.670111	-1.940752
H	-6.793887	-1.847225	0.048140
H	-5.749730	-2.403763	1.351758
H	-6.549642	-0.833667	1.466977

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	2.077504
S1	C7	1.835990
S2	C8	1.812941
S2	C11	1.818651
S3	P4	1.930880
P4	O6	1.601903
P4	O5	1.597246
O5	C9	1.442175
O6	C10	1.440770
C7	C8	1.514843
C7	H15	1.089494
C7	H16	1.090097
C8	H18	1.090379
C8	H17	1.091551
C9	H19	1.091720
C9	C12	1.509316
C9	H20	1.088971
C10	C13	1.506309
C10	H22	1.092659
C10	H21	1.091886
C11	H24	1.090841
C11	C14	1.516922
C11	H23	1.091514
C12	H27	1.090264
C12	H25	1.090319
C12	H26	1.090718
C13	H28	1.090121
C13	H30	1.090447
C13	H29	1.090388
C14	H32	1.090361
C14	H33	1.090557
C14	H31	1.090654

Solvation input


CPCM Dielectric	-0.01750837Eh
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	-2002.88484241	Eh
Nuclear Repulsion	1489.62703303	Eh
Electronic Energy	-3492.51187544	Eh
One Electron Energy	-5722.77056499	Eh
Two Electron Energy	2230.25868955	Eh
Potential Energy	-4000.72617435	Eh
Kinetic Energy	1997.84133194	Eh
Virial Ratio	2.00252448
Dispersion correction	-0.013737610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.30549	2.44738	0.14189
y	-2.00485	1.63074	-0.37412
z	-1.65748	0.44414	-1.21334
μ [Debye]			3.24744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88484241	Eh
Final Single Point Energy	-2002.89858002
CPCM Dielectric	-0.01750837	Eh
Nuclear Repulsion	1489.62703303	Eh
Dispersion correction	-0.013737610	Eh

Report data

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