Disulfoton_CONF535_water

Title:	Disulfoton_CONF535_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384448
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_CONF535_water
S	0.085819	-1.447955	-1.013109
S	-2.960832	-0.022888	-1.121942
S	0.976300	-0.885482	2.222779
P	1.035506	-0.248182	0.407343
O	2.467403	-0.084312	-0.289441
O	0.443355	1.228267	0.295824
C	-1.370522	-2.019515	-0.076442
C	-2.348500	-0.935835	0.321311
C	3.451635	-1.139969	-0.256423
C	0.393572	1.977584	-0.939288
C	-4.072734	1.142376	-0.282303
C	4.466903	-0.893502	0.831330
C	1.498832	3.002173	-0.994435
C	-3.353861	2.270486	0.431547
H	-1.018904	-2.545338	0.811341
H	-1.841329	-2.754534	-0.730635
H	-1.892470	-0.252032	1.037858
H	-3.190376	-1.416944	0.824258
H	2.966597	-2.110719	-0.127453
H	3.919283	-1.136156	-1.239889
H	0.431201	1.305398	-1.798868
H	-0.583364	2.457546	-0.948860
H	-4.722181	1.540182	-1.063286
H	-4.712069	0.583358	0.403573
H	5.229694	-1.671620	0.790355
H	4.963309	0.068587	0.702975
H	4.008506	-0.922465	1.819377
H	1.374372	3.605189	-1.894360
H	1.463043	3.675059	-0.137583
H	2.485770	2.543374	-1.036133
H	-2.665335	1.901015	1.191868
H	-2.786083	2.880996	-0.270031
H	-4.075610	2.918954	0.931841

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	1.823446
S1	P4	2.087832
S2	C8	1.814222
S2	C11	1.816359
S3	P4	1.924958
P4	O5	1.600841
P4	O6	1.594673
O5	C9	1.443681
O6	C10	1.445495
C7	C8	1.512948
C7	H16	1.090817
C7	H15	1.090084
C8	H17	1.090408
C8	H18	1.092326
C9	H20	1.088997
C9	H19	1.092818
C9	C12	1.508218
C10	C13	1.508119
C10	H21	1.091846
C10	H22	1.088512
C11	H24	1.091639
C11	H23	1.090855
C11	C14	1.516243
C12	H25	1.090411
C12	H27	1.089589
C12	H26	1.090188
C13	H29	1.090070
C13	H28	1.090405
C13	H30	1.089166
C14	H32	1.089636
C14	H31	1.090259
C14	H33	1.091662

Solvation input


CPCM Dielectric	-0.01971936Eh
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	-2002.87123725	Eh
Nuclear Repulsion	1571.19128862	Eh
Electronic Energy	-3574.06252587	Eh
One Electron Energy	-5886.17443705	Eh
Two Electron Energy	2312.11191118	Eh
Potential Energy	-4000.73563373	Eh
Kinetic Energy	1997.86439649	Eh
Virial Ratio	2.00250610
Dispersion correction	-0.016297553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.50015	1.21861	-0.28154
y	11.13443	-10.91297	0.22146
z	-1.25181	0.28566	-0.96615
μ [Debye]			2.61910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87123725	Eh
Final Single Point Energy	-2002.8875348
CPCM Dielectric	-0.01971936	Eh
Nuclear Repulsion	1571.19128862	Eh
Dispersion correction	-0.016297553	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License