/CRN_T ts431

Title:	/CRN_T ts431
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334721
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 ts431
O	-1.205359	-2.303402	0.628121
O	-2.178006	-1.339519	0.645800
C	-2.021364	-0.422000	-0.302330
C	-3.115553	0.572365	-0.223134
H	-3.154174	1.010254	0.783235
H	-4.075906	0.070066	-0.401659
H	-2.980986	1.366109	-0.965114
C	-0.998565	-0.393476	-1.165326
H	-0.302356	-1.231694	-1.219757
H	0.065368	0.192089	0.256391
H	-0.976955	0.379686	-1.933577
O	0.703480	-0.869730	1.679593
O	0.702553	0.308602	1.024732
C	2.375519	0.311917	0.180861
C	2.301714	1.616886	-0.463010
H	1.496824	1.652378	-1.210760
H	3.253449	1.817178	-0.971999
H	2.124208	2.405507	0.280064
C	2.869928	-0.779515	0.536528
H	-0.458502	-1.855698	1.125562
H	1.788430	-1.165119	1.314971
H	3.786252	-1.342883	0.400810

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	H20	1.002837
O1	O2	1.369461
O2	C3	1.328656
C3	C8	1.338541
C3	C4	1.480637
C4	H6	1.098386
C4	H5	1.098187
C4	H7	1.094839
C8	H11	1.090163
C8	H9	1.090999
H10	O13	1.004952
O12	O13	1.348077
O12	H21	1.182084
C14	C15	1.457038
C14	C19	1.249865
C15	H18	1.097994
C15	H17	1.097719
C15	H16	1.099199
C19	H22	1.084183
C19	H21	1.387191

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406249.9126816401	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40624991268164E6	Eh
Nuclear Repulsion	NaN

Report data

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