Disulfoton_CONF394_gas

Title:	Disulfoton_CONF394_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384767
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_CONF394_gas
S	0.214883	-1.182920	-1.544877
S	-3.602377	-1.593680	0.681200
S	-0.051650	1.487184	0.575252
P	1.110599	0.384721	-0.496380
O	2.313328	-0.328608	0.297167
O	1.923498	1.117178	-1.656786
C	-1.543314	-1.015242	-1.068726
C	-1.848251	-1.709774	0.243552
C	2.041430	-1.096670	1.470749
C	2.370880	2.474244	-1.522589
C	-3.686102	0.096429	1.346175
C	3.342206	-1.344458	2.195152
C	3.439357	2.653270	-0.467107
C	-3.056840	0.247342	2.718320
H	-2.101672	-1.469325	-1.887259
H	-1.796238	0.043214	-1.036954
H	-1.237057	-1.299456	1.048143
H	-1.618623	-2.773674	0.172410
H	1.342572	-0.554300	2.114502
H	1.567997	-2.039545	1.180154
H	2.753171	2.732727	-2.509072
H	1.511875	3.115916	-1.313033
H	-3.240189	0.793648	0.635131
H	-4.752321	0.325815	1.383308
H	3.802496	-0.408270	2.508763
H	3.153458	-1.941609	3.087187
H	4.051257	-1.886912	1.571175
H	4.279472	1.979329	-0.628776
H	3.813312	3.676800	-0.508387
H	3.046907	2.487200	0.535469
H	-3.521053	-0.422871	3.440607
H	-1.987932	0.038294	2.692732
H	-3.172197	1.271584	3.076579

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	2.087858
S1	C7	1.829233
S2	C8	1.811621
S2	C11	1.818150
S3	P4	1.927341
P4	O6	1.594942
P4	O5	1.607828
O5	C9	1.428686
O6	C10	1.435196
C7	C8	1.515729
C7	H15	1.089932
C7	H16	1.088719
C8	H17	1.090544
C8	H18	1.090722
C9	H19	1.094068
C9	H20	1.094348
C9	C12	1.509363
C10	H21	1.089086
C10	H22	1.092495
C10	C13	1.512526
C11	H24	1.091247
C11	C14	1.517079
C11	H23	1.091117
C12	H25	1.089342
C12	H26	1.089927
C12	H27	1.089200
C13	H28	1.089094
C13	H29	1.090486
C13	H30	1.089383
C14	H32	1.089459
C14	H33	1.091205
C14	H31	1.089210

Total SCF energy

	Value	Units
Total Energy	-2002.86624479	Eh
Nuclear Repulsion	1542.91388214	Eh
Electronic Energy	-3545.78012692	Eh
One Electron Energy	-5828.70031818	Eh
Two Electron Energy	2282.92019126	Eh
Potential Energy	-4000.76313799	Eh
Kinetic Energy	1997.89689321	Eh
Virial Ratio	2.00248729
Dispersion correction	-0.015842315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.04928	-3.28576	0.76352
y	3.72773	-3.48987	0.23787
z	13.28862	-13.00553	0.28310
μ [Debye]			2.15631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86624479	Eh
Final Single Point Energy	-2002.8820871
Nuclear Repulsion	1542.91388214	Eh
Dispersion correction	-0.015842315	Eh

Report data

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