Disulfoton_CONF493_octanol

Title:	Disulfoton_CONF493_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384617
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_CONF493_octanol
S	0.490518	-0.762284	-1.256304
S	-3.790434	-1.150749	-0.122698
S	-0.113414	1.822982	0.911784
P	1.190334	0.660868	0.102024
O	2.027389	-0.113827	1.213414
O	2.348366	1.351949	-0.762897
C	-1.033550	-1.330539	-0.403998
C	-2.257884	-0.610420	-0.929327
C	3.003759	-1.133891	0.908977
C	2.037452	2.191373	-1.893403
C	-3.735944	-0.230401	1.450569
C	2.522942	-2.471363	1.406974
C	3.234956	3.052005	-2.194290
C	-3.178221	-1.014023	2.622202
H	-0.905787	-1.196440	0.668347
H	-1.095568	-2.401876	-0.594098
H	-2.389794	-0.820055	-1.992132
H	-2.154057	0.469439	-0.819020
H	3.214414	-1.171521	-0.161339
H	3.922561	-0.832554	1.411300
H	1.789359	1.557828	-2.747538
H	1.164254	2.807435	-1.664726
H	-3.169221	0.686750	1.282152
H	-4.763863	0.071040	1.657319
H	3.298050	-3.218769	1.234226
H	2.314024	-2.449447	2.476573
H	1.623850	-2.795974	0.882680
H	3.017570	3.668271	-3.066862
H	3.469102	3.717872	-1.363834
H	4.116069	2.451786	-2.422086
H	-3.750426	-1.924542	2.800418
H	-2.137172	-1.296256	2.468468
H	-3.225168	-0.409563	3.530798

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	1.836334
S1	P4	2.088099
S2	C8	1.814198
S2	C11	1.823507
S3	P4	1.925092
P4	O6	1.602098
P4	O5	1.592483
O5	C9	1.444476
O6	C10	1.441993
C7	H15	1.088223
C7	H16	1.089838
C7	C8	1.514442
C8	H18	1.090433
C8	H17	1.091284
C9	H19	1.091498
C9	C12	1.505994
C9	H20	1.089647
C10	H22	1.092840
C10	C13	1.505070
C10	H21	1.092005
C11	H23	1.091194
C11	H24	1.090976
C11	C14	1.515864
C12	H25	1.090527
C12	H26	1.090032
C12	H27	1.090240
C13	H29	1.089890
C13	H28	1.090148
C13	H30	1.090190
C14	H32	1.089529
C14	H31	1.090057
C14	H33	1.092302

Solvation input


CPCM Dielectric	-0.01777316Eh
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	-2002.88365709	Eh
Nuclear Repulsion	1528.68814787	Eh
Electronic Energy	-3531.57180496	Eh
One Electron Energy	-5800.48165562	Eh
Two Electron Energy	2268.90985067	Eh
Potential Energy	-4000.73395662	Eh
Kinetic Energy	1997.85029954	Eh
Virial Ratio	2.00251939
Dispersion correction	-0.015343996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.61973	-1.29661	1.32312
y	-4.43059	3.64940	-0.78119
z	2.63512	-3.45101	-0.81589
μ [Debye]			4.42197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88365709	Eh
Final Single Point Energy	-2002.89900108
CPCM Dielectric	-0.01777316	Eh
Nuclear Repulsion	1528.68814787	Eh
Dispersion correction	-0.015343996	Eh

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