/CRN_T ts315

Title:	/CRN_T ts315
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334652
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 ts315
O	-3.140670	-0.115711	-1.210753
O	-3.300525	-0.741038	0.022784
O	-2.656488	-0.014704	0.945928
C	0.935150	0.643066	-0.073066
C	0.762216	-0.639063	0.197316
C	2.126689	1.378125	-0.546942
H	2.989528	0.713308	-0.679179
H	2.409220	2.167502	0.165339
H	1.924011	1.871257	-1.509215
C	-0.371820	1.287136	0.186361
H	-0.871231	1.718790	-0.694667
H	-0.408923	1.987820	1.034228
H	-1.276544	0.488367	0.470873
C	-0.644291	-0.806006	0.644534
H	-3.761197	0.626593	-1.139898
H	-0.805118	-1.014145	1.708302
H	-1.320827	-1.397138	0.006888
C	1.672189	-1.803225	0.130805
H	2.668368	-1.503946	-0.218248
H	1.284984	-2.568634	-0.558178
H	1.785280	-2.278356	1.116787

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	O2	1.392192
O1	H15	0.970098
O2	O3	1.339604
C4	C10	1.479966
C4	C6	1.478051
C4	C5	1.321691
C5	C18	1.479103
C5	C14	1.485306
C6	H8	1.100130
C6	H7	1.097251
C6	H9	1.100103
C10	H13	1.239962
C10	H11	1.100885
C10	H12	1.100552
C14	H16	1.095806
C14	H17	1.101694
C18	H21	1.100318
C18	H19	1.097168
C18	H20	1.100216

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208918.3457388293	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20891834573883E6	Eh
Nuclear Repulsion	NaN

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