Disulfoton_CONF131_gas

Title:	Disulfoton_CONF131_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384814
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_CONF131_gas
S	0.286132	-0.622797	-1.863913
S	-3.569336	-1.315085	0.211606
S	0.373591	1.142404	1.084124
P	1.352257	0.198791	-0.287768
O	2.189575	-1.066553	0.218620
O	2.453982	1.057489	-1.071637
C	-1.063256	-1.433674	-0.921077
C	-2.286665	-0.545115	-0.811536
C	2.785912	-1.094722	1.525692
C	2.367736	2.481085	-1.212798
C	-2.988768	-0.841296	1.868010
C	1.943031	-1.911815	2.475984
C	1.334856	2.901502	-2.232741
C	-3.298174	0.599229	2.227687
H	-0.685531	-1.723619	0.059292
H	-1.292387	-2.353998	-1.457242
H	-2.722189	-0.375098	-1.796569
H	-2.020122	0.429571	-0.402724
H	3.772917	-1.537849	1.390377
H	2.923826	-0.082580	1.913264
H	2.154984	2.931863	-0.240811
H	3.366579	2.790589	-1.518236
H	-3.488273	-1.528230	2.552872
H	-1.917885	-1.038654	1.948725
H	1.787013	-2.922440	2.098772
H	2.442685	-1.987420	3.442442
H	0.972795	-1.441894	2.637129
H	0.325206	2.655820	-1.904616
H	1.384582	3.981491	-2.373095
H	1.509869	2.427057	-3.197730
H	-2.960449	0.818724	3.241969
H	-2.789101	1.294776	1.561493
H	-4.367915	0.796583	2.173150

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	1.835023
S1	P4	2.072646
S2	C8	1.812434
S2	C11	1.818023
S3	P4	1.931393
P4	O6	1.601752
P4	O5	1.599570
O5	C9	1.436958
O6	C10	1.433175
C7	C8	1.516003
C7	H15	1.089893
C7	H16	1.089482
C8	H18	1.090039
C8	H17	1.090356
C9	H20	1.092549
C9	H19	1.090344
C9	C12	1.510346
C10	H22	1.089391
C10	H21	1.092347
C10	C13	1.511250
C11	H24	1.091905
C11	H23	1.091063
C11	C14	1.516645
C12	H25	1.089951
C12	H26	1.090601
C12	H27	1.090024
C13	H29	1.090206
C13	H30	1.089464
C13	H28	1.089687
C14	H32	1.089383
C14	H31	1.091331
C14	H33	1.089160

Total SCF energy

	Value	Units
Total Energy	-2002.86523107	Eh
Nuclear Repulsion	1556.44865891	Eh
Electronic Energy	-3559.31388998	Eh
One Electron Energy	-5855.85949235	Eh
Two Electron Energy	2296.54560237	Eh
Potential Energy	-4000.76584330	Eh
Kinetic Energy	1997.90061222	Eh
Virial Ratio	2.00248492
Dispersion correction	-0.016263401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.97787	3.79246	0.81458
y	3.67586	-3.46524	0.21061
z	9.48677	-9.25168	0.23509
μ [Debye]			2.22051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86523107	Eh
Final Single Point Energy	-2002.88149447
Nuclear Repulsion	1556.44865891	Eh
Dispersion correction	-0.016263401	Eh

Report data

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