/CRN_T ts288

Title:	/CRN_T ts288
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334875
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 ts288
O	-0.766040	1.318654	-1.373263
O	-2.144046	-0.831447	-0.277138
O	-3.071599	0.097619	-0.687096
C	-0.146007	0.377453	-0.944406
C	0.298799	0.527614	0.503295
C	-0.530258	0.164099	1.543088
H	-1.833931	-0.492577	0.632941
H	-2.522122	0.773469	-1.130458
H	-0.199772	0.573289	2.508757
C	0.368573	-0.710209	-1.820283
H	1.410992	-0.970501	-1.591426
H	0.279807	-0.381804	-2.862016
H	-0.265712	-1.593893	-1.675806
C	0.451441	-1.112860	1.150865
H	-0.094883	-1.859966	0.567447
H	0.566068	-1.416589	2.198917
H	1.501956	-1.060392	0.802597
C	1.467920	1.453447	0.600591
H	1.083675	2.457305	0.371342
H	2.255927	1.226972	-0.131336
H	1.889211	1.460318	1.613388

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	C4	1.205910
O2	H7	1.019435
O2	O3	1.375349
O3	H8	0.977378
C4	C5	1.521919
C4	C10	1.488275
C5	C18	1.494483
C5	C14	1.770254
C5	C6	1.378640
C6	H9	1.099625
C6	C14	1.657768
C10	H12	1.095873
C10	H11	1.098529
C10	H13	1.097309
C14	H17	1.107982
C14	H16	1.097180
C14	H15	1.094081
C18	H21	1.096946
C18	H20	1.099074
C18	H19	1.099058

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209238.3276762457	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20923832767625E6	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License