/CRN_T ts120

Title:	/CRN_T ts120
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334827
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

21
/CRN_T ts120
O	-1.801945	-0.046017	0.744891
O	-1.450733	-0.740281	-1.133593
O	-2.037438	0.264604	-1.478536
C	-0.482065	0.300855	0.658813
C	-0.068060	-0.460264	-0.616021
C	-0.385209	1.811766	0.559770
H	-0.933573	2.167887	-0.319815
H	0.658247	2.157276	0.522121
H	-0.864549	2.242232	1.449004
C	0.311820	-0.154717	1.870470
H	0.133689	-1.213447	2.090856
H	-0.035391	0.421251	2.737910
H	1.392972	0.013014	1.752215
C	0.447170	-1.846085	-0.383670
H	-0.216624	-2.385921	0.302740
H	1.456184	-1.815204	0.044450
H	0.490197	-2.391889	-1.336232
C	0.690797	0.276045	-1.672676
H	1.663315	0.572945	-1.257570
H	0.158239	1.182403	-1.982622
H	0.872954	-0.356450	-2.552502

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C4	1.367412
O2	C5	1.502689
O2	O3	1.213673
C4	C6	1.517249
C4	C5	1.541396
C4	C10	1.518522
C5	C14	1.496646
C5	C18	1.494837
C6	H9	1.098091
C6	H7	1.095991
C6	H8	1.099816
C10	H11	1.095997
C10	H13	1.100458
C10	H12	1.097610
C14	H16	1.096516
C14	H17	1.098695
C14	H15	1.096907
C18	H19	1.098295
C18	H20	1.095979
C18	H21	1.098783

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209169.275923403	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.2091692759234E6	Eh
Nuclear Repulsion	NaN

Report data

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