/CRN_T ts492

Title:	/CRN_T ts492
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334789
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 ts492
O	-0.437042	-1.472305	0.895022
O	-0.402602	-0.050260	1.101373
C	-1.690180	-0.036079	0.759778
C	-2.521642	-0.448779	1.795413
H	-2.186312	-0.204313	2.807747
H	-1.707150	-1.443251	1.544607
H	-3.587996	-0.587160	1.615199
C	-2.062759	0.243665	-0.623086
H	-1.248804	0.002815	-1.336950
H	-2.219763	1.334302	-0.670975
H	-3.013404	-0.235210	-0.884476
O	0.326431	0.208046	-2.475564
O	0.961934	1.002066	-1.607559
C	1.760533	0.470550	-0.810730
C	2.394395	1.371719	0.163168
H	2.088854	2.408093	-0.019328
H	3.488078	1.284491	0.110883
H	2.076512	1.067011	1.170658
C	1.992173	-0.961408	-0.873721
H	1.953306	-1.265572	-1.928811
H	1.121570	-1.439927	-0.376288
H	2.913871	-1.248495	-0.356360

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	1.437351
O2	C3	1.332196
C3	C8	1.459241
C3	C4	1.390752
C4	H5	1.094089
C4	H6	1.309685
C4	H7	1.090292
C8	H9	1.109114
C8	H10	1.102920
C8	H11	1.096071
O12	O13	1.337073
O13	C14	1.247079
C14	C19	1.451940
C14	C15	1.470497
C15	H18	1.099516
C15	H17	1.098400
C15	H16	1.095779
C19	H20	1.098745
C19	H22	1.095266
C19	H21	1.111022

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406183.691743261	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40618369174326E6	Eh
Nuclear Repulsion	NaN

Report data

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