Disulfoton_CONF87_gas

Title:	Disulfoton_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384722
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_CONF87_gas
S	0.554855	-0.550700	-1.620690
S	-3.236777	-1.633682	0.437297
S	0.054241	1.830228	0.770428
P	1.281500	0.580073	-0.006005
O	1.841335	-0.466615	1.062743
O	2.633816	1.161063	-0.645082
C	-1.210475	-0.672303	-1.165610
C	-1.475720	-1.579553	0.019780
C	2.760087	-1.514721	0.728263
C	2.725012	2.492672	-1.168119
C	-3.391389	-0.075979	1.362207
C	2.192246	-2.839833	1.174667
C	1.985105	2.671473	-2.474234
C	-4.841313	0.124650	1.765203
H	-1.704021	-1.053493	-2.059455
H	-1.573693	0.339217	-0.987652
H	-0.914580	-1.259468	0.898948
H	-1.169798	-2.601640	-0.207198
H	2.968074	-1.536964	-0.344661
H	3.698996	-1.292566	1.238290
H	2.358952	3.198908	-0.419733
H	3.792575	2.665057	-1.300515
H	-2.747315	-0.119365	2.241649
H	-3.046844	0.757542	0.749461
H	1.954041	-2.832181	2.237805
H	1.287263	-3.083600	0.618514
H	2.919623	-3.632296	0.997833
H	2.184748	3.670421	-2.863158
H	2.305786	1.946997	-3.221821
H	0.908144	2.576362	-2.341806
H	-5.490494	0.192649	0.892508
H	-5.199383	-0.694230	2.388959
H	-4.947695	1.048458	2.333691

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	1.827095
S1	P4	2.100921
S2	C8	1.810683
S2	C11	1.818186
S3	P4	1.916220
P4	O6	1.604596
P4	O5	1.597246
O5	C9	1.433356
O6	C10	1.433550
C7	C8	1.516116
C7	H15	1.089886
C7	H16	1.089389
C8	H17	1.090994
C8	H18	1.090765
C9	H19	1.093124
C9	C12	1.509186
C9	H20	1.091343
C10	H22	1.089466
C10	H21	1.092177
C10	C13	1.511744
C11	H23	1.090932
C11	C14	1.518202
C11	H24	1.090379
C12	H25	1.089524
C12	H27	1.090112
C12	H26	1.089827
C13	H30	1.089233
C13	H28	1.090420
C13	H29	1.089306
C14	H31	1.089796
C14	H33	1.089916
C14	H32	1.089885

Total SCF energy

	Value	Units
Total Energy	-2002.86490300	Eh
Nuclear Repulsion	1543.30959347	Eh
Electronic Energy	-3546.17449647	Eh
One Electron Energy	-5829.55641020	Eh
Two Electron Energy	2283.38191373	Eh
Potential Energy	-4000.75760892	Eh
Kinetic Energy	1997.89270592	Eh
Virial Ratio	2.00248872
Dispersion correction	-0.015749641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.85460	4.78766	0.93307
y	-2.05679	1.92854	-0.12825
z	1.00555	-1.48691	-0.48136
μ [Debye]			2.68851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.864903	Eh
Final Single Point Energy	-2002.88065264
Nuclear Repulsion	1543.30959347	Eh
Dispersion correction	-0.015749641	Eh

Report data

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