Disulfoton_CONF438_water

Title:	Disulfoton_CONF438_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384464
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_CONF438_water
S	0.290371	-0.626605	-1.516560
S	-3.772953	-1.443039	0.038812
S	-0.099587	1.110277	1.406524
P	1.105672	0.546707	0.016466
O	2.373493	-0.328817	0.462238
O	1.820160	1.791853	-0.677405
C	-1.511206	-0.497275	-1.222025
C	-1.987076	-1.556648	-0.249970
C	2.191323	-1.556305	1.193967
C	2.827525	1.658577	-1.703677
C	-3.858151	-0.051724	1.205715
C	3.535478	-2.007627	1.700370
C	2.812088	2.910209	-2.540692
C	-3.407427	-0.401847	2.608705
H	-1.967548	-0.631005	-2.202464
H	-1.736711	0.511667	-0.880642
H	-1.452080	-1.490962	0.697763
H	-1.803966	-2.551110	-0.658321
H	1.500921	-1.386573	2.023187
H	1.747957	-2.304290	0.533308
H	3.794661	1.517372	-1.220828
H	2.627532	0.783666	-2.326770
H	-3.285675	0.787178	0.807459
H	-4.904683	0.256241	1.205148
H	3.411913	-2.941722	2.247500
H	4.232860	-2.188289	0.882711
H	3.972700	-1.276942	2.380549
H	3.598657	2.845054	-3.292003
H	1.861072	3.032838	-3.058312
H	3.000510	3.798262	-1.937577
H	-3.501596	0.469328	3.259216
H	-4.011552	-1.204610	3.031154
H	-2.363310	-0.712499	2.632365

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	P4	2.095601
S1	C7	1.830070
S2	C8	1.812639
S2	C11	1.817878
S3	P4	1.924194
P4	O5	1.603940
P4	O6	1.594471
O5	C9	1.440604
O6	C10	1.444223
C7	H16	1.088742
C7	H15	1.089675
C7	C8	1.514468
C8	H18	1.090520
C8	H17	1.090290
C9	C12	1.505619
C9	H20	1.092028
C9	H19	1.092277
C10	H22	1.092571
C10	H21	1.090153
C10	C13	1.505794
C11	C14	1.514635
C11	H23	1.090914
C11	H24	1.090904
C12	H25	1.089566
C12	H27	1.089820
C12	H26	1.089746
C13	H30	1.089903
C13	H28	1.089681
C13	H29	1.089679
C14	H31	1.091319
C14	H33	1.089608
C14	H32	1.089889

Solvation input


CPCM Dielectric	-0.01963918Eh
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	-2002.87372499	Eh
Nuclear Repulsion	1525.76744087	Eh
Electronic Energy	-3528.64116586	Eh
One Electron Energy	-5794.75197689	Eh
Two Electron Energy	2266.11081103	Eh
Potential Energy	-4000.74079226	Eh
Kinetic Energy	1997.86706727	Eh
Virial Ratio	2.00250600
Dispersion correction	-0.014972717	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.70020	-2.46267	1.23753
y	-2.27229	1.52427	-0.74802
z	3.18480	-3.98869	-0.80389
μ [Debye]			4.20531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87372499	Eh
Final Single Point Energy	-2002.88869771
CPCM Dielectric	-0.01963918	Eh
Nuclear Repulsion	1525.76744087	Eh
Dispersion correction	-0.014972717	Eh

Report data

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