5a_S0_Opt

Title:	5a_S0_Opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485544
Program:	Orca 6.0.1 - RELEASE
Author:	Hölter, Niklas
Formula:	C7H8OS
Calculation type:	Geometry optimization Minimum
Method:	DFT ( M062X )

JOB |

Atomic coordinates [Å]

17
5a_S0_Opt
S	-3.699386	-0.516305	0.984673
C	-2.020797	-0.186845	0.529474
C	-1.677912	0.662582	-0.523390
C	-0.350396	0.887336	-0.835018
C	0.664184	0.270341	-0.101988
O	1.936192	0.552935	-0.482797
C	2.989832	-0.058496	0.242866
C	0.329693	-0.577033	0.949462
C	-1.009004	-0.799631	1.256537
H	-4.275806	0.219868	0.028633
H	-2.450947	1.151625	-1.103076
H	-0.079986	1.545035	-1.651432
H	3.912708	0.290656	-0.211608
H	2.963025	0.237536	1.293943
H	2.933493	-1.146913	0.170273
H	1.091446	-1.070140	1.535952
H	-1.256341	-1.462550	2.077173

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	H10	1.337245
S1	C2	1.770144
C2	C9	1.388471
C2	C3	1.395571
C3	C4	1.382000
C3	H11	1.082951
C4	H12	1.082692
C4	C5	1.395489
C5	O6	1.357527
C5	C8	1.391213
O6	C7	1.417953
C7	H14	1.092299
C7	H15	1.092289
C7	H13	1.086349
C8	H16	1.080459
C8	C9	1.391386
C9	H17	1.083550

Solvation input


CPCM Dielectric	-0.01144533925214Eh
Parameters:
Epsilon	36.7630
Refrac	1.3442
Epsilon function type	CPCM
Radii (Å):
S	2.1600
C	2.0400
O	1.8240
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-744.94783705358554	Eh
Nuclear Repulsion	484.11263793422023	Eh
Electronic Energy	-1229.04902501383231	Eh
One Electron Energy	-1979.89172001703582	Eh
Two Electron Energy	750.84269500320352	Eh
Potential Energy	-1487.81309627432438	Eh
Kinetic Energy	742.86525922073884	Eh
Virial Ratio	2.00280343952957

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	8.016626438	-7.330937406	0.685689032
y	0.099947308	-0.125077223	-0.025129915
z	-0.391584444	0.383128619	-0.008455826
μ [Debye]			1.744185533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-744.94783705	Eh
Dispersion correction	-0.00044874	Eh
Final Single Point Energy	-744.9488201	Eh
CPCM Dielectric	-0.01144534	Eh
Nuclear Repulsion	484.11263793	Eh
Zero point vibrational energy	0.13303729	Eh


Total enthalpy	-744.80597836	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01024513	Eh
Rotational entropy	0.01399166	Eh
Translational entropy	0.0193498	Eh
Final entropy	0.04358659	Eh
Final Gibbs free energy	-744.84956494	Eh

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