Disulfoton_CONF19_gas

Title:	Disulfoton_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384800
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_CONF19_gas
S	0.497431	-0.914146	-1.586728
S	-3.334439	-1.867517	0.446564
S	-0.330738	1.807835	0.279230
P	1.044970	0.560768	-0.196619
O	1.656355	-0.182290	1.073711
O	2.372135	1.121694	-0.901136
C	-1.284684	-1.084774	-1.223936
C	-1.561571	-1.800563	0.083040
C	2.642333	-1.219930	0.981323
C	2.280554	2.024750	-2.012419
C	-3.609557	-0.188663	1.089575
C	2.080378	-2.509939	1.527746
C	2.553685	3.442568	-1.568785
C	-3.033691	0.041844	2.473548
H	-1.695831	-1.642437	-2.065416
H	-1.719061	-0.085978	-1.238719
H	-1.038124	-1.325555	0.913427
H	-1.211752	-2.832606	0.034064
H	2.981015	-1.358339	-0.048238
H	3.501389	-0.883932	1.563164
H	3.021026	1.686530	-2.737710
H	1.298824	1.950017	-2.488326
H	-3.218988	0.544390	0.381996
H	-4.694415	-0.072056	1.097490
H	1.713537	-2.383802	2.545834
H	1.263148	-2.873980	0.906184
H	2.858013	-3.274064	1.542152
H	3.529343	3.526888	-1.091440
H	2.544207	4.104915	-2.434921
H	1.792807	3.786598	-0.869798
H	-3.424240	-0.680899	3.188533
H	-1.946389	-0.024796	2.473553
H	-3.286858	1.043574	2.824170

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	2.099422
S1	C7	1.826654
S2	C11	1.818709
S2	C8	1.810992
S3	P4	1.916815
P4	O6	1.603854
P4	O5	1.593633
O5	C9	1.434359
O6	C10	1.434868
C7	C8	1.515654
C7	H15	1.090008
C7	H16	1.089264
C8	H17	1.090492
C8	H18	1.090818
C9	C12	1.509468
C9	H19	1.092638
C9	H20	1.090601
C10	C13	1.510503
C10	H22	1.093557
C10	H21	1.090293
C11	H24	1.091136
C11	H23	1.091137
C11	C14	1.516620
C12	H27	1.090326
C12	H25	1.089489
C12	H26	1.089371
C13	H28	1.089439
C13	H30	1.088979
C13	H29	1.090406
C14	H32	1.089342
C14	H33	1.091097
C14	H31	1.089077

Total SCF energy

	Value	Units
Total Energy	-2002.86618544	Eh
Nuclear Repulsion	1558.01032660	Eh
Electronic Energy	-3560.87651204	Eh
One Electron Energy	-5858.89734831	Eh
Two Electron Energy	2298.02083627	Eh
Potential Energy	-4000.76686902	Eh
Kinetic Energy	1997.90068358	Eh
Virial Ratio	2.00248536
Dispersion correction	-0.016577609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.44613	-0.42036	1.02577
y	-0.27209	0.04787	-0.22421
z	5.04741	-5.50511	-0.45770
μ [Debye]			2.91141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86618544	Eh
Final Single Point Energy	-2002.88276305
Nuclear Repulsion	1558.0103266	Eh
Dispersion correction	-0.016577609	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License