Disulfoton_CONF511_water

Title:	Disulfoton_CONF511_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384455
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_CONF511_water
S	0.196626	-1.257908	-1.474003
S	-3.771858	-1.268289	0.503029
S	0.372102	0.915093	1.167526
P	1.201127	0.239864	-0.439378
O	2.647549	-0.434262	-0.284885
O	1.489449	1.327336	-1.575947
C	-1.557588	-0.872403	-1.107214
C	-2.041664	-1.633375	0.110127
C	2.890458	-1.432664	0.730612
C	1.863824	2.684731	-1.250707
C	-3.628243	0.436475	1.123948
C	3.627414	-0.835020	1.902556
C	3.227412	2.787122	-0.611686
C	-4.909622	0.830950	1.834796
H	-2.110594	-1.165166	-1.999184
H	-1.663600	0.205122	-0.991261
H	-1.419315	-1.414723	0.978285
H	-1.990775	-2.707871	-0.071158
H	1.951397	-1.890443	1.051531
H	3.482402	-2.208367	0.246658
H	1.842538	3.207594	-2.204906
H	1.096941	3.122389	-0.609379
H	-2.779261	0.486362	1.807102
H	-3.428898	1.118042	0.296735
H	3.022751	-0.088670	2.416611
H	3.865892	-1.625815	2.614184
H	4.564233	-0.373134	1.590702
H	3.253936	2.334170	0.379770
H	3.998338	2.327051	-1.229339
H	3.478114	3.841794	-0.495273
H	-4.840716	1.864913	2.173751
H	-5.776114	0.758209	1.176539
H	-5.092232	0.203207	2.706624

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	1.833143
S1	P4	2.079133
S2	C8	1.811417
S2	C11	1.819996
S3	P4	1.930118
P4	O6	1.599223
P4	O5	1.603262
O5	C9	1.444661
O6	C10	1.445150
C7	H16	1.088919
C7	C8	1.515034
C7	H15	1.089558
C8	H17	1.090333
C8	H18	1.090869
C9	H20	1.089185
C9	H19	1.092880
C9	C12	1.507891
C10	H22	1.091309
C10	H21	1.088271
C10	C13	1.509372
C11	H24	1.090208
C11	H23	1.090852
C11	C14	1.517514
C12	H27	1.090056
C12	H26	1.090249
C12	H25	1.089453
C13	H29	1.089719
C13	H28	1.090346
C13	H30	1.090292
C14	H32	1.090597
C14	H31	1.090283
C14	H33	1.089721

Solvation input


CPCM Dielectric	-0.01765764Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2002.87163082	Eh
Nuclear Repulsion	1525.60317126	Eh
Electronic Energy	-3528.47480208	Eh
One Electron Energy	-5794.62115172	Eh
Two Electron Energy	2266.14634964	Eh
Potential Energy	-4000.73233975	Eh
Kinetic Energy	1997.86070893	Eh
Virial Ratio	2.00250814
Dispersion correction	-0.015026243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.70262	0.20067	0.90328
y	7.23918	-6.76153	0.47766
z	9.24126	-9.23030	0.01097
μ [Debye]			2.59736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87163082	Eh
Final Single Point Energy	-2002.88665706
CPCM Dielectric	-0.01765764	Eh
Nuclear Repulsion	1525.60317126	Eh
Dispersion correction	-0.015026243	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License