Disulfoton_CONF259_gas

Title:	Disulfoton_CONF259_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384790
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_CONF259_gas
S	0.195502	-1.090165	-1.304254
S	-2.721261	0.801254	-0.777476
S	0.477457	-0.000105	1.912522
P	1.270361	-0.021628	0.157208
O	2.734084	-0.649871	0.027153
O	1.631133	1.376337	-0.510043
C	-1.329756	-1.631683	-0.477219
C	-2.576552	-0.978244	-1.049113
C	3.008374	-1.939991	0.582085
C	0.649609	2.410978	-0.672012
C	-3.122538	0.874171	0.992306
C	3.740275	-1.815760	1.898724
C	0.304430	2.587273	-2.131128
C	-4.504239	0.351476	1.338269
H	-1.226398	-1.450119	0.593868
H	-1.386711	-2.712238	-0.620688
H	-3.457103	-1.484061	-0.645703
H	-2.616558	-1.113279	-2.131030
H	2.085642	-2.515046	0.706726
H	3.614511	-2.461797	-0.158750
H	-0.247012	2.185740	-0.090544
H	1.095970	3.315921	-0.259115
H	-2.339682	0.373671	1.563622
H	-3.045131	1.934118	1.240992
H	3.123014	-1.316420	2.643745
H	3.991271	-2.808444	2.273652
H	4.667106	-1.255206	1.782803
H	-0.182389	1.698278	-2.528241
H	-0.386519	3.423118	-2.242311
H	1.191414	2.799852	-2.727322
H	-5.276565	0.879711	0.781127
H	-4.605358	-0.712417	1.123086
H	-4.702119	0.482368	2.403246

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	2.105461
S1	C7	1.817592
S2	C11	1.816169
S2	C8	1.805918
S3	P4	1.926211
P4	O5	1.598152
P4	O6	1.590499
O5	C9	1.430942
O6	C10	1.435307
C7	H15	1.091273
C7	C8	1.519390
C7	H16	1.091525
C8	H18	1.091045
C8	H17	1.092685
C9	H20	1.090193
C9	H19	1.094376
C9	C12	1.511506
C10	C13	1.509718
C10	H22	1.090249
C10	H21	1.092138
C11	H23	1.090764
C11	H24	1.091478
C11	C14	1.517234
C12	H27	1.089346
C12	H26	1.090409
C12	H25	1.088764
C13	H28	1.088579
C13	H30	1.089669
C13	H29	1.090142
C14	H32	1.090136
C14	H31	1.089003
C14	H33	1.091084

Total SCF energy

	Value	Units
Total Energy	-2002.86343096	Eh
Nuclear Repulsion	1577.47298561	Eh
Electronic Energy	-3580.33641657	Eh
One Electron Energy	-5898.16341597	Eh
Two Electron Energy	2317.82699941	Eh
Potential Energy	-4000.77180633	Eh
Kinetic Energy	1997.90837537	Eh
Virial Ratio	2.00248012
Dispersion correction	-0.016581677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.35948	8.84209	-0.51739
y	-0.60568	-0.01299	-0.61867
z	3.26052	-3.33136	-0.07084
μ [Debye]			2.05786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86343096	Eh
Final Single Point Energy	-2002.88001264
Nuclear Repulsion	1577.47298561	Eh
Dispersion correction	-0.016581677	Eh

Report data

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