/CRN_T ts102

Title:	/CRN_T ts102
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334873
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 ts102
O	-1.714063	-1.091058	-1.201427
O	-2.841808	-0.661583	-0.522320
O	-2.559145	-0.655802	0.810374
C	0.889918	0.806818	0.327804
C	-0.162321	0.072695	-0.016900
C	1.556428	1.798697	-0.572897
H	1.148295	1.786949	-1.592077
H	2.639316	1.607122	-0.635026
H	1.442710	2.820875	-0.178720
C	1.492606	0.699728	1.690350
H	0.961824	-0.039107	2.303622
H	1.457353	1.668138	2.214354
H	2.554199	0.411097	1.633070
C	-0.780255	-2.228486	-0.048450
H	-0.513142	-2.105836	0.998098
H	0.071601	-2.406016	-0.707799
H	-1.614978	-2.919405	-0.200230
C	-0.813796	0.029267	-1.329071
H	-1.436374	0.893116	-1.601111
H	-1.600588	-0.239340	0.815615
H	-0.177780	-0.247870	-2.187260

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	1.384718
O1	C18	1.442880
O2	O3	1.362353
O3	H20	1.045131
C4	C5	1.328520
C4	C10	1.493732
C4	C6	1.496436
C5	C18	1.465640
C6	H8	1.101457
C6	H9	1.101433
C6	H7	1.097924
C10	H13	1.101620
C10	H11	1.097136
C10	H12	1.101654
C14	H17	1.094152
C14	H15	1.087040
C14	H16	1.091749
C18	H21	1.103544
C18	H19	1.099020

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208801.589384263	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20880158938426E6	Eh
Nuclear Repulsion	NaN

Report data

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