/CRN_T ts124

Title:	/CRN_T ts124
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334810
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 ts124
O	-1.501514	0.289725	0.488551
O	-1.324113	1.386219	-0.299101
O	-1.895976	1.175484	-1.543519
C	0.824356	0.426227	0.122942
C	-0.120396	-0.710609	-0.222119
C	0.116500	1.653487	-0.399342
H	0.284130	1.879758	-1.456924
H	1.743672	0.293559	-0.467471
H	0.274447	2.548871	0.215747
C	1.175836	0.553337	1.583949
H	1.698313	-0.339984	1.950084
H	0.264154	0.693868	2.179640
H	1.839922	1.413635	1.749375
C	-0.290760	-1.839662	0.733339
H	-0.479784	-1.499534	1.758414
H	0.616274	-2.461136	0.720548
H	-1.131130	-2.465434	0.408754
C	-0.312746	-0.920918	-1.586014
H	0.367599	-0.426787	-2.286902
H	-1.418881	0.226045	-1.735207
H	-0.729902	-1.876151	-1.914744

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	1.361677
O2	C6	1.468621
O2	O3	1.385645
O3	H20	1.079722
C4	C6	1.509969
C4	C10	1.508057
C4	H8	1.100606
C4	C5	1.517900
C5	C18	1.393355
C5	C14	1.488854
C6	H7	1.094430
C6	H9	1.097723
C10	H13	1.099312
C10	H12	1.098072
C10	H11	1.097752
C14	H17	1.096889
C14	H15	1.096447
C14	H16	1.099593
C18	H21	1.092955
C18	H19	1.094658

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209031.3081900645	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20903130819006E6	Eh
Nuclear Repulsion	NaN

Report data

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