/CRN_T ts274

Title:	/CRN_T ts274
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335244
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 ts274
O	-3.242024	-0.029592	-1.797303
O	-3.252468	1.330718	-1.595898
O	-3.122872	1.550546	-0.262265
C	0.398021	-0.038975	-0.168047
C	1.319191	-0.079527	0.793970
C	-0.463043	0.985576	-0.608190
H	-2.123740	1.472276	-0.145728
H	-4.110392	-0.308760	-1.465054
H	-0.260154	1.211171	-1.675599
C	-0.141893	-1.168518	-1.011987
H	0.537657	-1.417941	-1.838243
H	-1.133653	-0.912751	-1.435483
H	-0.313124	-2.043413	-0.372153
C	2.071149	-1.312038	1.145777
H	1.773127	-2.177117	0.540725
H	1.915970	-1.566234	2.205899
H	3.153954	-1.163560	1.013022
C	1.675547	1.167860	1.522852
H	0.886846	1.927094	1.405037
H	2.616382	1.605089	1.153147
H	1.815519	0.968094	2.595518

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	H8	0.970766
O1	O2	1.375179
O2	O3	1.357828
O3	H7	1.008945
C4	C5	1.332545
C4	C6	1.408851
C4	C10	1.509838
C5	C18	1.488030
C5	C14	1.486033
C6	H9	1.109693
C10	H12	1.108311
C10	H13	1.097337
C10	H11	1.098499
C14	H17	1.100970
C14	H16	1.101160
C14	H15	1.096935
C18	H21	1.100050
C18	H20	1.101372
C18	H19	1.101075

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208985.4361326515	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20898543613265E6	Eh
Nuclear Repulsion	NaN

Report data

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