Disulfoton_CONF1137_gas

Title:	Disulfoton_CONF1137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384817
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_CONF1137_gas
S	-0.361313	0.137641	-1.698752
S	-3.207544	-0.944315	1.541082
S	1.104877	1.439024	1.082458
P	1.317190	0.351248	-0.492786
O	1.775889	-1.162029	-0.255873
O	2.411353	0.841568	-1.559119
C	-1.697903	0.232959	-0.455743
C	-1.781776	-0.997835	0.427082
C	2.853809	-1.453715	0.650685
C	2.615397	2.235163	-1.826600
C	-4.542045	-1.403649	0.399943
C	2.320592	-2.009767	1.949783
C	3.851398	2.736071	-1.117062
C	-5.850219	-1.488311	1.167843
H	-2.602067	0.357296	-1.052949
H	-1.560471	1.134496	0.140343
H	-0.902785	-1.056697	1.070012
H	-1.809818	-1.911587	-0.169081
H	3.485935	-2.179150	0.138030
H	3.459010	-0.562795	0.837380
H	2.718818	2.321000	-2.908578
H	1.739733	2.817986	-1.529485
H	-4.626362	-0.666604	-0.400649
H	-4.305521	-2.366505	-0.057437
H	1.709071	-2.895626	1.780156
H	3.151003	-2.294825	2.596633
H	1.723220	-1.266374	2.476208
H	4.034341	3.776968	-1.385429
H	3.728225	2.683592	-0.036065
H	4.730758	2.157586	-1.399594
H	-5.796409	-2.235398	1.959103
H	-6.104962	-0.532061	1.623956
H	-6.664130	-1.766482	0.498560

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	2.077824
S1	C7	1.827739
S2	C11	1.814960
S2	C8	1.810159
S3	P4	1.926065
P4	O6	1.604579
P4	O5	1.598918
O5	C9	1.438346
O6	C10	1.433627
C7	H15	1.090700
C7	H16	1.089484
C7	C8	1.516993
C8	H18	1.091393
C8	H17	1.090619
C9	H20	1.093097
C9	H19	1.090254
C9	C12	1.510354
C10	H21	1.090294
C10	H22	1.093045
C10	C13	1.510646
C11	H24	1.091894
C11	C14	1.519262
C11	H23	1.091463
C12	H25	1.089714
C12	H26	1.090530
C12	H27	1.089316
C13	H30	1.089836
C13	H28	1.090392
C13	H29	1.089257
C14	H33	1.089849
C14	H31	1.089554
C14	H32	1.089655

Total SCF energy

	Value	Units
Total Energy	-2002.86550691	Eh
Nuclear Repulsion	1508.98877843	Eh
Electronic Energy	-3511.85428534	Eh
One Electron Energy	-5761.01757521	Eh
Two Electron Energy	2249.16328987	Eh
Potential Energy	-4000.75957787	Eh
Kinetic Energy	1997.89407096	Eh
Virial Ratio	2.00248834
Dispersion correction	-0.014378156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.57722	4.77085	0.19364
y	-4.27983	4.00154	-0.27830
z	4.06787	-4.74058	-0.67271
μ [Debye]			1.91478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86550691	Eh
Final Single Point Energy	-2002.87988506
Nuclear Repulsion	1508.98877843	Eh
Dispersion correction	-0.014378156	Eh

Report data

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