Disulfoton_CONF575_gas

Title:	Disulfoton_CONF575_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384749
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_CONF575_gas
S	-0.444321	-0.250832	-1.998224
S	-1.928140	-1.855410	0.747170
S	-0.019966	1.717420	0.797196
P	0.758800	0.473049	-0.455202
O	1.502296	-0.784385	0.202616
O	1.904754	1.050985	-1.416702
C	-2.129577	-0.020039	-1.361263
C	-2.728374	-1.281888	-0.766859
C	1.441885	-1.135703	1.585484
C	3.084359	1.636069	-0.856682
C	-2.617307	-0.702984	1.969768
C	2.679054	-0.655579	2.309092
C	3.757930	2.459578	-1.927874
C	-4.078899	-0.947645	2.295480
H	-2.715919	0.295983	-2.226658
H	-2.127035	0.812245	-0.655081
H	-2.652602	-2.106471	-1.476604
H	-3.794396	-1.127024	-0.583253
H	0.545260	-0.717037	2.044491
H	1.356648	-2.221698	1.616699
H	2.817108	2.265277	-0.002414
H	3.747292	0.844296	-0.498045
H	-2.001165	-0.845808	2.859418
H	-2.433934	0.321538	1.643289
H	2.661509	-1.003362	3.342589
H	3.588406	-1.036118	1.844189
H	2.721687	0.433689	2.325753
H	4.035188	1.847752	-2.785475
H	3.108215	3.262837	-2.272916
H	4.666652	2.908804	-1.527033
H	-4.419892	-0.247726	3.060138
H	-4.720069	-0.808092	1.424734
H	-4.236553	-1.959709	2.665243

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	1.816335
S1	P4	2.086246
S2	C11	1.815980
S2	C8	1.805986
S3	P4	1.929621
P4	O5	1.602077
P4	O6	1.603653
O5	C9	1.428075
O6	C10	1.430879
C7	H16	1.091511
C7	H15	1.092051
C7	C8	1.517938
C8	H17	1.090604
C8	H18	1.092747
C9	H19	1.090828
C9	H20	1.089782
C9	C12	1.511527
C10	H22	1.093163
C10	H21	1.094120
C10	C13	1.509741
C11	H24	1.090807
C11	C14	1.517300
C11	H23	1.091562
C12	H26	1.089893
C12	H27	1.090229
C12	H25	1.090586
C13	H30	1.090070
C13	H28	1.089350
C13	H29	1.089224
C14	H32	1.090308
C14	H33	1.088969
C14	H31	1.091267

Total SCF energy

	Value	Units
Total Energy	-2002.86335803	Eh
Nuclear Repulsion	1575.82638698	Eh
Electronic Energy	-3578.68974501	Eh
One Electron Energy	-5895.04472995	Eh
Two Electron Energy	2316.35498493	Eh
Potential Energy	-4000.76531300	Eh
Kinetic Energy	1997.90195497	Eh
Virial Ratio	2.00248331
Dispersion correction	-0.016201362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07421	0.03797	-0.03624
y	0.48009	-0.58806	-0.10797
z	10.42186	-10.09371	0.32815
μ [Debye]			0.88291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86335803	Eh
Final Single Point Energy	-2002.87955939
Nuclear Repulsion	1575.82638698	Eh
Dispersion correction	-0.016201362	Eh

Report data

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