Disulfoton_CONF2_gas

Title:	Disulfoton_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384798
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_CONF2_gas
S	0.342392	-0.590527	-1.698125
S	-3.535532	-1.601293	0.226397
S	-0.141768	1.913068	0.567721
P	1.012857	0.509467	-0.043028
O	1.334263	-0.543354	1.116360
O	2.476004	0.915684	-0.563505
C	-1.442906	-0.676053	-1.315357
C	-1.767587	-1.607625	-0.163653
C	2.170249	-1.695818	0.945873
C	2.771519	2.220587	-1.080314
C	-3.668230	-0.047123	1.161333
C	3.554451	-1.459125	1.504526
C	2.185918	2.456722	-2.453557
C	-3.030209	-0.094865	2.536942
H	-1.913991	-1.021801	-2.235673
H	-1.786733	0.340738	-1.125712
H	-1.200126	-1.350078	0.729799
H	-1.505281	-2.634612	-0.420058
H	1.671447	-2.502522	1.483498
H	2.213411	-1.991865	-0.105522
H	2.418490	2.976071	-0.375154
H	3.859411	2.267111	-1.107953
H	-3.255060	0.773871	0.573451
H	-4.741312	0.133571	1.239653
H	4.134102	-2.380168	1.436409
H	4.084245	-0.686060	0.951623
H	3.511824	-1.167692	2.553249
H	2.496180	1.688281	-3.160436
H	1.097451	2.481435	-2.425954
H	2.530709	3.420650	-2.828672
H	-3.207381	0.842473	3.066299
H	-3.439733	-0.908498	3.133439
H	-1.950107	-0.220366	2.476081

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	2.097345
S1	C7	1.827872
S2	C8	1.810472
S2	C11	1.818559
S3	P4	1.917360
P4	O6	1.605213
P4	O5	1.598723
O5	C9	1.433915
O6	C10	1.434292
C7	C8	1.516465
C7	H15	1.090158
C7	H16	1.089975
C8	H17	1.089311
C8	H18	1.090528
C9	H20	1.093132
C9	H19	1.090236
C9	C12	1.511334
C10	H22	1.089237
C10	H21	1.092079
C10	C13	1.511451
C11	H24	1.091004
C11	C14	1.517119
C11	H23	1.091030
C12	H25	1.090392
C12	H27	1.089298
C12	H26	1.088124
C13	H29	1.089097
C13	H28	1.089239
C13	H30	1.090298
C14	H33	1.089071
C14	H31	1.090968
C14	H32	1.088815

Total SCF energy

	Value	Units
Total Energy	-2002.86552978	Eh
Nuclear Repulsion	1558.24540017	Eh
Electronic Energy	-3561.11092995	Eh
One Electron Energy	-5859.42989075	Eh
Two Electron Energy	2298.31896081	Eh
Potential Energy	-4000.75909379	Eh
Kinetic Energy	1997.89356401	Eh
Virial Ratio	2.00248860
Dispersion correction	-0.016514745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.97000	-2.85678	1.11322
y	-0.50856	0.30792	-0.20064
z	3.93485	-4.26781	-0.33296
μ [Debye]			2.99714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86552978	Eh
Final Single Point Energy	-2002.88204452
Nuclear Repulsion	1558.24540017	Eh
Dispersion correction	-0.016514745	Eh

Report data

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