/CRN_T ts211

Title:	/CRN_T ts211
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335092
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 ts211
O	-0.713122	0.053099	-1.511960
O	-2.864528	1.029420	-0.751560
O	-2.065949	0.370918	0.013066
C	0.416502	-0.739386	0.305363
C	0.228682	0.614271	0.283870
C	-0.535182	-1.693214	0.916867
H	-1.238682	-1.228790	1.616898
H	0.014212	-2.493509	1.432113
H	-1.131859	-2.154296	0.115142
C	1.593235	-1.299962	-0.393944
H	2.540667	-0.866047	-0.044228
H	1.479837	-1.044272	-1.461321
H	1.648495	-2.390909	-0.299098
C	1.271522	1.558889	-0.177026
H	2.284116	1.269425	0.130016
H	1.076751	2.581756	0.169479
H	1.222373	1.559735	-1.279054
C	-1.090079	1.165634	0.651610
H	-1.617375	0.395617	-1.737256
H	-1.225670	2.191587	0.286240
H	-1.293946	1.120032	1.734786

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	H19	0.992850
O2	O3	1.286859
O3	C18	1.411253
C4	C5	1.366794
C4	C10	1.479181
C4	C6	1.479671
C5	C14	1.480623
C5	C18	1.475929
C6	H8	1.098991
C6	H9	1.100629
C6	H7	1.095740
C10	H13	1.096455
C10	H12	1.103418
C10	H11	1.099186
C14	H15	1.097001
C14	H17	1.103124
C14	H16	1.097387
C18	H21	1.103138
C18	H20	1.097478

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209028.5984587846	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20902859845878E6	Eh
Nuclear Repulsion	NaN

Report data

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