/CRN_T ts633

Title:	/CRN_T ts633
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335107
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O4
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

22
/CRN_T ts633
O	0.279356	2.287390	-0.326654
O	-0.235423	1.035739	-0.425164
C	-1.414985	0.808220	-0.752317
C	-1.358676	-1.614208	0.188223
H	-0.891754	-2.482161	0.661553
H	-1.839049	-1.813229	-0.769176
H	-1.965028	-1.009471	0.861560
C	-2.208019	2.010526	-1.024274
H	-1.721931	2.545358	-1.857129
H	-2.082227	2.694395	-0.167455
H	-3.259492	1.799841	-1.245679
O	3.109056	-1.926326	-0.619164
O	2.993740	-1.029263	0.357182
C	1.838794	-0.594522	0.529121
C	1.613237	0.463325	1.505854
H	2.513023	0.596409	2.116746
H	0.744801	0.237134	2.139218
H	1.361012	1.401224	0.941112
C	0.868839	-1.256645	-0.356844
H	0.989067	-2.345987	-0.300843
H	0.935067	-0.922951	-1.400957
H	-0.269409	-0.884797	-0.054913

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	1.356957
O2	C3	1.245055
C3	C8	1.465743
C4	H5	1.093343
C4	H7	1.089381
C4	H22	1.333289
C4	H6	1.089487
C8	H10	1.103467
C8	H9	1.102712
C8	H11	1.094990
O12	O13	1.330891
O13	C14	1.245978
C14	C15	1.457369
C14	C19	1.471106
C15	H16	1.095680
C15	H18	1.123480
C15	H17	1.098405
C19	H20	1.097386
C19	H21	1.098140
C19	H22	1.234925

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1405765.1261747866	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40576512617479E6	Eh
Nuclear Repulsion	NaN

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