/CRN_T ts773

Title:	/CRN_T ts773
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334650
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O4
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

22
/CRN_T ts773
O	0.678149	0.436755	-0.478476
O	0.085190	0.671294	0.738648
C	-1.223147	0.985134	0.628842
C	-1.747279	1.304194	1.976310
H	-1.184150	2.142966	2.407254
H	-1.622230	0.440871	2.644377
H	-2.808362	1.569558	1.925762
C	-1.912386	0.977539	-0.505823
H	-1.651329	-1.132644	-0.224980
H	-1.431518	0.748083	-1.457398
H	-2.964961	1.258552	-0.488644
O	-1.035789	-1.890176	-0.163049
O	-0.131699	-1.609130	-1.168827
C	0.952476	-0.931430	-0.661038
C	2.690664	0.490196	-2.322555
H	1.867482	1.043612	-2.829880
H	1.671924	-0.906286	-1.517199
H	2.979132	1.193232	-1.509470
C	1.578135	-1.573823	0.534447
H	1.873037	-2.596210	0.269899
H	0.868488	-1.613643	1.366368
H	2.468174	-1.008643	0.835434

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	1.374045
O1	C14	1.407308
O2	C3	1.349925
C3	C8	1.327619
C3	C4	1.480603
C4	H7	1.094929
C4	H5	1.098347
C4	H6	1.098761
C8	H11	1.089576
C8	H10	1.090587
H9	O12	0.978049
O12	O13	1.381287
O13	C14	1.375704
C14	H17	1.118593
C14	C19	1.494424
C15	H18	1.112916
C15	H16	1.114126
C19	H22	1.096445
C19	H21	1.094201
C19	H20	1.096462

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406107.8855459644	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40610788554596E6	Eh
Nuclear Repulsion	NaN

Report data

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