/CRN_T f117

Title:	/CRN_T f117
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335237
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 f117
O	-1.749448	-0.688191	1.393485
O	-1.428505	0.413470	0.727440
O	-2.224878	0.881377	-0.222792
C	-0.337166	1.024211	0.998582
C	0.133808	-0.958228	-1.495201
C	-0.102799	2.244145	0.243524
H	-0.027718	1.988683	-0.824985
H	0.801680	2.753759	0.589363
H	-0.997250	2.882072	0.319625
C	0.479364	0.409148	2.032463
H	0.752802	-0.606083	1.702992
H	-0.139058	0.257759	2.930743
H	1.369674	1.010047	2.240682
C	-0.130717	-2.308962	-0.941977
H	0.797574	-2.859741	-0.736947
H	-0.734939	-2.898750	-1.647068
H	-0.724725	-2.217217	-0.019848
C	1.328974	-0.468092	-1.787196
H	1.452327	0.534039	-2.208075
H	-0.758102	-0.332994	-1.648845
H	2.239104	-1.060452	-1.645965

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	1.326755
O2	C4	1.279666
O2	O3	1.325174
C4	C6	1.453712
C4	C10	1.453937
C5	C18	1.324354
C5	C14	1.483413
C5	H20	1.100013
C6	H8	1.094255
C6	H7	1.101185
C6	H9	1.101265
C10	H13	1.094115
C10	H11	1.101823
C10	H12	1.101032
C14	H17	1.100719
C14	H16	1.100040
C14	H15	1.098691
C18	H21	1.095067
C18	H19	1.093903

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208941.910437799	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.2089419104378E6	Eh
Nuclear Repulsion	NaN

Report data

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