/CRN_T ts346

Title:	/CRN_T ts346
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334917
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 ts346
O	-1.751134	-0.515197	-1.233870
O	-1.262124	0.591778	-0.618531
O	-1.959221	0.867982	0.513005
C	0.272846	0.430449	-0.307941
C	0.191309	-0.752094	0.618089
C	0.665003	1.750371	0.275250
H	1.721728	1.688821	0.567261
H	0.070964	2.018451	1.152141
H	0.554988	2.541134	-0.477179
C	0.894354	0.225310	-1.652500
H	0.466342	-0.624478	-2.189422
H	1.967814	0.048232	-1.504140
H	0.768800	1.126338	-2.265585
C	0.039486	-1.983456	-0.007018
H	0.544815	-2.179235	-0.954008
H	-1.194452	-1.319912	-0.705528
H	-0.138176	-2.859613	0.622090
C	-0.191831	-0.458841	1.920809
H	0.143180	0.466671	2.391630
H	-0.376069	-1.294063	2.601551
H	-1.428621	0.231350	1.253895

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	H16	1.112029
O1	O2	1.357633
O2	O3	1.357426
O2	C4	1.574366
O3	H21	1.111645
C4	C6	1.495357
C4	C5	1.504190
C4	C10	1.495390
C5	C18	1.389199
C5	C14	1.389266
C6	H7	1.098056
C6	H9	1.097068
C6	H8	1.092560
C10	H12	1.098036
C10	H11	1.092528
C10	H13	1.097036
C14	H17	1.093156
C14	H15	1.091090
C18	H19	1.091089
C18	H20	1.093137

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209001.9119181314	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20900191191813E6	Eh
Nuclear Repulsion	NaN

Report data

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