Disulfoton_CONF586_gas

Title:	Disulfoton_CONF586_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384747
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_CONF586_gas
S	-0.347850	0.417541	-1.317300
S	-3.468169	-1.102373	1.462485
S	1.095593	0.824378	1.753548
P	1.293832	0.197441	-0.053614
O	1.673538	-1.345888	-0.227717
O	2.442332	0.898007	-0.930454
C	-1.730761	0.359007	-0.125108
C	-1.992265	-1.038208	0.406304
C	2.509900	-2.022060	0.721515
C	2.535016	2.325262	-0.988055
C	-4.724103	-1.709089	0.301814
C	3.949149	-1.560086	0.677492
C	3.693212	2.688020	-1.885616
C	-5.037147	-0.781459	-0.857713
H	-2.585836	0.741679	-0.681623
H	-1.522372	1.055649	0.686638
H	-1.150938	-1.361344	1.020224
H	-2.093977	-1.759372	-0.406318
H	2.095824	-1.894055	1.724522
H	2.431302	-3.075092	0.454251
H	1.599627	2.738008	-1.378000
H	2.677576	2.721441	0.020394
H	-4.429807	-2.697095	-0.057755
H	-5.611805	-1.854254	0.920160
H	4.054454	-0.536913	1.036678
H	4.551917	-2.199179	1.323341
H	4.355758	-1.618011	-0.331342
H	3.782345	3.772712	-1.943781
H	4.632993	2.293976	-1.500379
H	3.548108	2.307896	-2.896249
H	-4.189382	-0.683736	-1.535938
H	-5.871776	-1.171833	-1.442385
H	-5.306625	0.212757	-0.503445

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	2.083379
S1	C7	1.826798
S2	C8	1.816020
S2	C11	1.814561
S3	P4	1.923066
P4	O6	1.605831
P4	O5	1.598860
O5	C9	1.434486
O6	C10	1.431421
C7	H16	1.089802
C7	H15	1.089633
C7	C8	1.517561
C8	H17	1.090480
C8	H18	1.091227
C9	H19	1.092642
C9	C12	1.512215
C9	H20	1.089259
C10	H22	1.092818
C10	H21	1.094244
C10	C13	1.509512
C11	C14	1.517563
C11	H23	1.091813
C11	H24	1.091531
C12	H27	1.089235
C12	H25	1.089489
C12	H26	1.090362
C13	H29	1.089434
C13	H28	1.089901
C13	H30	1.089462
C14	H33	1.089307
C14	H31	1.090066
C14	H32	1.091256

Total SCF energy

	Value	Units
Total Energy	-2002.86568956	Eh
Nuclear Repulsion	1510.71570829	Eh
Electronic Energy	-3513.58139785	Eh
One Electron Energy	-5764.44845043	Eh
Two Electron Energy	2250.86705258	Eh
Potential Energy	-4000.76377538	Eh
Kinetic Energy	1997.89808582	Eh
Virial Ratio	2.00248641
Dispersion correction	-0.014470004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.73060	0.87380	0.14320
y	-1.74788	1.53817	-0.20971
z	-6.04510	5.15903	-0.88607
μ [Debye]			2.34287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86568956	Eh
Final Single Point Energy	-2002.88015956
Nuclear Repulsion	1510.71570829	Eh
Dispersion correction	-0.014470004	Eh

Report data

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