Disulfoton_CONF425_water

Title:	Disulfoton_CONF425_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384468
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_CONF425_water
S	-0.110894	0.679809	2.026994
S	-3.685766	-0.612737	-0.283225
S	3.055537	0.688577	1.075005
P	1.267486	0.206512	0.544377
O	0.956252	-1.336701	0.282633
O	0.777113	0.853343	-0.842381
C	-1.633776	-0.203447	1.507433
C	-2.376283	0.463041	0.364134
C	1.886249	-2.221285	-0.379173
C	1.165390	2.175561	-1.259619
C	-2.689734	-1.771137	-1.273639
C	1.982093	-1.973638	-1.864083
C	0.545297	3.271778	-0.427821
C	-2.142243	-1.176675	-2.555815
H	-2.249824	-0.217305	2.407004
H	-1.368803	-1.235277	1.288644
H	-1.711868	0.737207	-0.451871
H	-2.857148	1.380291	0.704815
H	2.863442	-2.135609	0.100047
H	1.500412	-3.218663	-0.177556
H	2.254717	2.247393	-1.247676
H	0.836559	2.244122	-2.294944
H	-1.884965	-2.172315	-0.654779
H	-3.357070	-2.605996	-1.492726
H	2.560850	-2.780795	-2.313808
H	0.997601	-1.968179	-2.333426
H	2.488782	-1.037780	-2.097611
H	0.932313	3.285518	0.590957
H	0.787641	4.231857	-0.884329
H	-0.540447	3.184720	-0.385861
H	-1.565777	-1.927945	-3.099239
H	-2.945027	-0.832814	-3.207499
H	-1.477077	-0.334778	-2.364551

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	1.835553
S1	P4	2.078965
S2	C11	1.820684
S2	C8	1.814144
S3	P4	1.926416
P4	O6	1.606846
P4	O5	1.595896
O5	C9	1.444081
O6	C10	1.439829
C7	H15	1.090383
C7	C8	1.517450
C7	H16	1.087544
C8	H18	1.090249
C8	H17	1.087418
C9	H20	1.088247
C9	H19	1.091741
C9	C12	1.508467
C10	C13	1.509336
C10	H21	1.091758
C10	H22	1.088452
C11	H23	1.091597
C11	C14	1.515621
C11	H24	1.091021
C12	H27	1.089541
C12	H26	1.090659
C12	H25	1.090282
C13	H29	1.090359
C13	H28	1.089899
C13	H30	1.090037
C14	H33	1.089871
C14	H31	1.091801
C14	H32	1.089676

Solvation input


CPCM Dielectric	-0.02024235Eh
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	-2002.87210078	Eh
Nuclear Repulsion	1576.43526444	Eh
Electronic Energy	-3579.30736521	Eh
One Electron Energy	-5895.63130472	Eh
Two Electron Energy	2316.32393951	Eh
Potential Energy	-4000.72252740	Eh
Kinetic Energy	1997.85042662	Eh
Virial Ratio	2.00251354
Dispersion correction	-0.018065024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.48313	4.91889	-0.56424
y	-3.32618	2.75286	-0.57333
z	-17.96681	16.33224	-1.63456
μ [Debye]			4.63058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87210078	Eh
Final Single Point Energy	-2002.8901658
CPCM Dielectric	-0.02024235	Eh
Nuclear Repulsion	1576.43526444	Eh
Dispersion correction	-0.018065024	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License