/CRN_T ts347

Title:	/CRN_T ts347
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335103
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 ts347
O	-3.125387	-1.482210	-0.220037
O	-2.505977	-0.266722	-0.131011
O	-1.879208	-0.215864	1.078155
C	0.784477	0.895168	0.115055
C	0.283624	-0.419820	-0.038769
C	1.698036	1.470749	-0.915997
H	1.084102	1.805810	-1.763300
H	2.422824	0.741931	-1.296648
H	2.235750	2.339776	-0.520291
C	0.599209	1.612283	1.312053
H	1.290703	0.200114	0.983047
H	-0.245183	1.409424	1.968231
H	1.202446	2.502556	1.485587
C	-0.654179	-0.922206	0.987563
H	-0.254848	-0.804464	2.012633
H	-0.876928	-1.988132	0.822835
H	-3.940611	-1.351901	0.290386
C	0.445884	-1.213497	-1.288302
H	1.324854	-0.920151	-1.875227
H	-0.437235	-1.107143	-1.941418
H	0.547645	-2.285702	-1.064544

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	H17	0.970620
O1	O2	1.367116
O2	O3	1.362905
O3	C14	1.416976
C4	C6	1.492968
C4	H11	1.221792
C4	C10	1.407616
C4	C5	1.415524
C5	C18	1.489155
C5	C14	1.478250
C6	H9	1.095868
C6	H7	1.098682
C6	H8	1.096079
C10	H13	1.089309
C10	H12	1.088448
C14	H15	1.106389
C14	H16	1.101340
C18	H21	1.100021
C18	H19	1.096869
C18	H20	1.103527

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208982.3478245058	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20898234782451E6	Eh
Nuclear Repulsion	NaN

Report data

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