DEMETON_SME_SULF_2

Title:	DEMETON_SME_SULF_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285659
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C6H16O5PS2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

30
DEMETON_SME_SULF_2
S	-2.128634	-0.122778	-0.045154
S	1.050288	-1.009604	-1.072947
P	1.861994	0.230217	0.344140
O	-1.569345	0.157880	1.275551
O	-1.794500	0.777433	-1.107484
O	2.318699	1.481529	-0.439975
O	3.128374	-0.350470	1.000789
O	0.925673	0.522248	1.512488
C	-1.588538	-1.776659	-0.476690
C	-3.884471	-0.242995	0.139172
C	-0.128339	-2.039594	-0.124710
C	-4.478116	1.123154	0.457330
C	1.402161	2.455075	-1.010909
C	4.357931	-0.632073	0.292089
H	-2.212415	-2.473858	0.085321
H	-1.788539	-1.902316	-1.540470
H	-4.256047	-0.641543	-0.806525
H	-4.064391	-0.968022	0.933427
H	0.111880	-3.068618	-0.384225
H	0.047596	-1.924151	0.942448
H	-5.557523	1.020758	0.550175
H	-4.090083	1.511215	1.397309
H	-4.268555	1.836947	-0.336900
H	0.996542	3.063331	-0.206389
H	0.604233	1.948581	-1.551172
H	1.998726	3.060540	-1.683697
H	4.781149	0.296625	-0.082132
H	4.162403	-1.327773	-0.522757
H	5.018749	-1.085269	1.022369
H	-0.080306	0.435108	1.422814

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
S1	C9	1.792554
S1	C10	1.769574
S1	O4	1.461450
S1	O5	1.431981
S2	P3	2.050404
S2	C11	1.830080
P3	O6	1.545703
P3	O7	1.540163
P3	O8	1.525456
O6	C13	1.453891
O7	C14	1.446847
O8	H30	1.013720
C9	C11	1.524863
C9	H15	1.091405
C9	H16	1.089687
C10	C12	1.523155
C10	H17	1.091445
C10	H18	1.090356
C11	H19	1.088092
C11	H20	1.087707
C12	H22	1.088449
C12	H21	1.088221
C12	H23	1.088218
C13	H25	1.088627
C13	H24	1.087085
C13	H26	1.084030
C14	H28	1.089130
C14	H27	1.087030
C14	H29	1.084148

Total SCF energy

	Value	Units
Total Energy	-1752.10467553	Eh
Nuclear Repulsion	1533.08487936	Eh
Electronic Energy	-3285.18955489	Eh
One Electron Energy	-5442.42620591	Eh
Two Electron Energy	2157.23665102	Eh
Potential Energy	-3499.55375642	Eh
Kinetic Energy	1747.44908089	Eh
Virial Ratio	2.00266422
Dispersion correction	-0.014649295	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-10.22723	10.03278	-0.19445
y	-0.26723	-0.89319	-1.16042
z	-1.02051	0.51143	-0.50909
μ [Debye]			3.25861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1752.10467553	Eh
Final Single Point Energy	-1752.119304
Nuclear Repulsion	1533.08487936	Eh
Zero point vibrational energy	0.24093453	Eh
Dispersion correction	-0.014649295	Eh


Total enthalpy	-1751.85935026	Eh
Final Gibbs free energy	-1751.92271135	Eh

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