Disulfoton_CONF83_gas

Title:	Disulfoton_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384727
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_CONF83_gas
S	0.386483	-0.681203	-1.615515
S	-3.285884	-2.016531	0.510071
S	-0.085530	1.938431	0.495149
P	1.152690	0.644611	-0.182918
O	1.832823	-0.220056	0.970684
O	2.443692	1.173661	-0.976730
C	-1.359447	-0.823441	-1.091849
C	-1.541478	-1.642879	0.171522
C	2.742442	-1.298130	0.703909
C	2.315314	2.215308	-1.956094
C	-3.734595	-0.739342	1.719611
C	2.128868	-2.615100	1.114413
C	2.720668	3.547698	-1.371028
C	-3.833632	0.668836	1.166655
H	-1.856553	-1.301042	-1.936420
H	-1.767565	0.180899	-0.986678
H	-1.109736	-1.132940	1.034670
H	-1.030226	-2.601001	0.071625
H	3.030925	-1.324659	-0.349521
H	3.643689	-1.086390	1.279992
H	2.965081	1.930907	-2.783904
H	1.292601	2.256308	-2.340977
H	-4.701275	-1.068239	2.105407
H	-3.033679	-0.786064	2.554732
H	2.863392	-3.412885	1.000271
H	1.808038	-2.598298	2.155275
H	1.271613	-2.859365	0.489022
H	2.679213	4.316042	-2.143725
H	2.048979	3.840726	-0.565583
H	3.738125	3.515530	-0.982732
H	-2.862888	1.045021	0.845562
H	-4.516857	0.709946	0.319312
H	-4.204298	1.350234	1.934553

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	2.096948
S1	C7	1.828313
S2	C11	1.815362
S2	C8	1.815815
S3	P4	1.914924
P4	O6	1.605216
P4	O5	1.594060
O5	C9	1.435555
O6	C10	1.435501
C7	H15	1.090191
C7	C8	1.516813
C7	H16	1.089183
C8	H18	1.090576
C8	H17	1.091542
C9	H19	1.092539
C9	C12	1.509767
C9	H20	1.090391
C10	C13	1.510588
C10	H22	1.093507
C10	H21	1.090115
C11	C14	1.516092
C11	H24	1.091281
C11	H23	1.091550
C12	H25	1.090420
C12	H26	1.089315
C12	H27	1.088883
C13	H30	1.089508
C13	H29	1.088932
C13	H28	1.090473
C14	H31	1.089477
C14	H33	1.091496
C14	H32	1.089255

Total SCF energy

	Value	Units
Total Energy	-2002.86461203	Eh
Nuclear Repulsion	1544.36512591	Eh
Electronic Energy	-3547.22973794	Eh
One Electron Energy	-5831.61271781	Eh
Two Electron Energy	2284.38297987	Eh
Potential Energy	-4000.76674945	Eh
Kinetic Energy	1997.90213743	Eh
Virial Ratio	2.00248384
Dispersion correction	-0.016098154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75689	1.58160	0.82471
y	0.15259	-0.40069	-0.24811
z	2.89129	-3.27361	-0.38232
μ [Debye]			2.39505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86461203	Eh
Final Single Point Energy	-2002.88071018
Nuclear Repulsion	1544.36512591	Eh
Dispersion correction	-0.016098154	Eh

Report data

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