Disulfoton_CONF336_water

Title:	Disulfoton_CONF336_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384485
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_CONF336_water
S	0.087742	-1.427733	1.462894
S	-3.774598	-0.870862	-0.686130
S	2.791499	0.454111	1.731004
P	1.183913	0.164736	0.712735
O	1.385602	-0.094563	-0.858867
O	0.108989	1.349168	0.685866
C	-1.273252	-1.601593	0.239568
C	-2.480180	-0.749097	0.584002
C	2.537358	-0.772011	-1.396904
C	0.492387	2.739175	0.590259
C	-3.447757	0.615875	-1.680352
C	2.563745	-2.245958	-1.074935
C	1.011305	3.123240	-0.773396
C	-2.137991	0.611402	-2.443268
H	-1.530982	-2.660426	0.264903
H	-0.885628	-1.392091	-0.754867
H	-2.217166	0.300841	0.703187
H	-2.915255	-1.081019	1.526863
H	2.470499	-0.612391	-2.471597
H	3.441992	-0.276840	-1.039050
H	-0.418150	3.286978	0.825255
H	1.227018	2.959691	1.367105
H	-4.289280	0.673258	-2.373142
H	-3.515662	1.489141	-1.029511
H	3.388945	-2.705512	-1.619761
H	2.725280	-2.432648	-0.013679
H	1.642989	-2.742848	-1.380976
H	0.310089	2.850859	-1.562600
H	1.139961	4.205703	-0.801498
H	1.979796	2.674079	-0.992087
H	-2.058573	-0.258593	-3.094491
H	-2.070429	1.505484	-3.066140
H	-1.277500	0.618572	-1.775825

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	1.838222
S1	P4	2.073713
S2	C8	1.817575
S2	C11	1.818155
S3	P4	1.924823
P4	O6	1.599707
P4	O5	1.605568
O5	C9	1.440473
O6	C10	1.445079
C7	H15	1.090043
C7	H16	1.087678
C7	C8	1.517254
C8	H17	1.088922
C8	H18	1.090160
C9	C12	1.508933
C9	H19	1.088537
C9	H20	1.091612
C10	C13	1.508753
C10	H22	1.091696
C10	H21	1.088296
C11	H24	1.091237
C11	C14	1.515766
C11	H23	1.091518
C12	H26	1.089592
C12	H25	1.090404
C12	H27	1.090116
C13	H29	1.090444
C13	H28	1.090293
C13	H30	1.089746
C14	H33	1.089025
C14	H32	1.091749
C14	H31	1.089628

Solvation input


CPCM Dielectric	-0.01988189Eh
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	-2002.87236845	Eh
Nuclear Repulsion	1564.98493367	Eh
Electronic Energy	-3567.85730212	Eh
One Electron Energy	-5872.87484605	Eh
Two Electron Energy	2305.01754393	Eh
Potential Energy	-4000.72604348	Eh
Kinetic Energy	1997.85367503	Eh
Virial Ratio	2.00251204
Dispersion correction	-0.017595031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.44936	3.06177	-0.38759
y	6.35149	-5.59636	0.75514
z	-17.59253	15.70709	-1.88544
μ [Debye]			5.25565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87236845	Eh
Final Single Point Energy	-2002.88996348
CPCM Dielectric	-0.01988189	Eh
Nuclear Repulsion	1564.98493367	Eh
Dispersion correction	-0.017595031	Eh

Report data

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