Disulfoton_CONF50_octanol

Title:	Disulfoton_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384616
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_CONF50_octanol
S	0.006417	-0.019703	-1.948210
S	-3.363954	-1.869093	0.296371
S	0.497636	1.625957	1.007449
P	1.237087	0.463001	-0.345433
O	1.725340	-0.977683	0.147257
O	2.545869	1.001642	-1.097848
C	-1.612353	-0.252074	-1.125595
C	-1.679429	-1.512428	-0.283988
C	2.515086	-1.124789	1.348888
C	2.831541	2.403677	-1.269101
C	-3.370409	-1.136354	1.958978
C	1.686207	-1.741889	2.446690
C	1.943084	3.067891	-2.291754
C	-3.379886	0.378642	1.998843
H	-2.319842	-0.303145	-1.954199
H	-1.839477	0.645300	-0.551466
H	-1.022505	-1.454299	0.584497
H	-1.358401	-2.372153	-0.873497
H	3.353227	-1.766735	1.076608
H	2.926112	-0.163297	1.665526
H	2.758401	2.907481	-0.303069
H	3.873816	2.434901	-1.583955
H	-4.273592	-1.533312	2.427094
H	-2.525773	-1.539093	2.521745
H	0.869032	-1.084776	2.747381
H	1.270900	-2.704294	2.143026
H	2.318697	-1.912712	3.319692
H	1.991662	2.566762	-3.258725
H	0.902142	3.107117	-1.969666
H	2.281164	4.095638	-2.432284
H	-2.445790	0.801409	1.627140
H	-4.200114	0.786580	1.407835
H	-3.503840	0.723594	3.028253

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	1.830603
S1	P4	2.077606
S2	C8	1.817045
S2	C11	1.816923
S3	P4	1.931203
P4	O6	1.602864
P4	O5	1.598970
O5	C9	1.445426
O6	C10	1.441055
C7	H16	1.089261
C7	C8	1.517002
C7	H15	1.090749
C8	H17	1.090502
C8	H18	1.090737
C9	H20	1.092552
C9	H19	1.090280
C9	C12	1.507654
C10	H22	1.089241
C10	H21	1.091964
C10	C13	1.508760
C11	H24	1.091932
C11	H23	1.091993
C11	C14	1.515550
C12	H25	1.090866
C12	H27	1.091493
C12	H26	1.091291
C13	H29	1.090339
C13	H28	1.090194
C13	H30	1.091014
C14	H32	1.090173
C14	H31	1.090610
C14	H33	1.092722

Solvation input


CPCM Dielectric	-0.01547710Eh
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	-2002.88389812	Eh
Nuclear Repulsion	1547.55637701	Eh
Electronic Energy	-3550.44027512	Eh
One Electron Energy	-5838.43027983	Eh
Two Electron Energy	2287.99000471	Eh
Potential Energy	-4000.72070333	Eh
Kinetic Energy	1997.83680521	Eh
Virial Ratio	2.00252628
Dispersion correction	-0.016336053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.91939	2.88695	0.96756
y	1.98034	-1.78597	0.19437
z	9.55199	-9.11472	0.43727
μ [Debye]			2.74367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88389812	Eh
Final Single Point Energy	-2002.90023417
CPCM Dielectric	-0.0154771	Eh
Nuclear Repulsion	1547.55637701	Eh
Dispersion correction	-0.016336053	Eh

Report data

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