Disulfoton_CONF365_water

Title:	Disulfoton_CONF365_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384481
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_CONF365_water
S	-0.516639	0.317599	-1.248018
S	-2.176742	-1.933042	0.763898
S	0.961454	2.334084	1.059769
P	1.146567	0.796455	-0.082761
O	1.551347	-0.497681	0.761699
O	2.286144	0.817442	-1.207483
C	-1.874155	0.723427	-0.105425
C	-1.978237	-0.171330	1.113574
C	1.766781	-1.793137	0.159934
C	2.395082	1.905504	-2.151766
C	-3.884327	-1.981363	0.145288
C	1.641542	-2.839168	1.234929
C	3.515462	2.836266	-1.769046
C	-4.933785	-1.727233	1.208985
H	-2.773216	0.662105	-0.719833
H	-1.765036	1.764294	0.202075
H	-2.812729	0.179796	1.724200
H	-1.089696	-0.081375	1.739445
H	1.030546	-1.965141	-0.627922
H	2.760186	-1.810133	-0.289353
H	2.581589	1.440597	-3.118256
H	1.448232	2.444486	-2.225054
H	-3.988684	-1.283364	-0.686852
H	-4.002531	-2.981141	-0.275016
H	2.373493	-2.693033	2.028834
H	0.643909	-2.845058	1.673553
H	1.818585	-3.820869	0.795477
H	4.465804	2.309157	-1.694319
H	3.618945	3.602531	-2.537831
H	3.315150	3.335118	-0.821822
H	-4.836947	-0.735003	1.649737
H	-5.932544	-1.791871	0.773788
H	-4.868178	-2.461056	2.011489

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	1.820183
S1	P4	2.086476
S2	C11	1.816827
S2	C8	1.807016
S3	P4	1.924563
P4	O6	1.601273
P4	O5	1.597419
O5	C9	1.444555
O6	C10	1.444790
C7	H16	1.090810
C7	H15	1.090673
C7	C8	1.515712
C8	H18	1.090556
C8	H17	1.092030
C9	H20	1.090413
C9	H19	1.091945
C9	C12	1.505151
C10	C13	1.506003
C10	H21	1.088589
C10	H22	1.091970
C11	H23	1.091123
C11	H24	1.090955
C11	C14	1.515716
C12	H27	1.090045
C12	H25	1.089676
C12	H26	1.089815
C13	H28	1.089302
C13	H30	1.089133
C13	H29	1.090367
C14	H31	1.090028
C14	H32	1.091373
C14	H33	1.089410

Solvation input


CPCM Dielectric	-0.02141527Eh
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	-2002.87349079	Eh
Nuclear Repulsion	1548.49692905	Eh
Electronic Energy	-3551.37041984	Eh
One Electron Energy	-5840.69205362	Eh
Two Electron Energy	2289.32163378	Eh
Potential Energy	-4000.74591973	Eh
Kinetic Energy	1997.87242894	Eh
Virial Ratio	2.00250319
Dispersion correction	-0.015492367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.00790	6.92203	-1.08587
y	-7.62233	6.99620	-0.62613
z	-0.71566	-0.80563	-1.52129
μ [Debye]			5.01029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87349079	Eh
Final Single Point Energy	-2002.88898316
CPCM Dielectric	-0.02141527	Eh
Nuclear Repulsion	1548.49692905	Eh
Dispersion correction	-0.015492367	Eh

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