/CRN_T ts607

Title:	/CRN_T ts607
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335046
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 ts607
O	0.418933	1.583838	-1.689295
O	-0.481009	0.661676	-1.281749
C	-1.442548	1.138698	-0.418738
C	-2.011623	0.008895	0.261196
H	-2.292217	-0.856239	-0.347732
H	-2.374164	1.338896	-1.027297
H	-2.489015	0.119544	1.240639
C	-1.045320	2.354323	0.349796
H	-0.678325	3.093578	-0.370815
H	-0.204813	2.121381	1.015824
H	-1.888657	2.744788	0.933035
O	2.455142	-3.422180	0.081239
O	1.399646	-2.796537	0.546221
C	1.262101	-1.587764	0.262064
C	0.070390	-0.921129	0.827239
H	-0.228193	-0.352293	-0.145290
H	0.379700	-0.162037	1.559261
H	-0.569923	-1.670445	1.306174
C	2.226945	-0.933734	-0.611858
H	2.421988	-1.637715	-1.437490
H	3.194645	-0.875707	-0.087688
H	1.876317	0.050163	-0.964734

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	1.351433
O2	C3	1.377278
C3	H6	1.130633
C3	C8	1.492039
C3	C4	1.436179
C4	H7	1.095196
C4	H5	1.094525
C8	H10	1.097410
C8	H9	1.095657
C8	H11	1.097200
O12	O13	1.312139
O13	C14	1.249319
C14	C15	1.477837
C14	C19	1.456851
C15	H17	1.098977
C15	H18	1.095834
C15	H16	1.165563
C19	H20	1.102406
C19	H21	1.102073
C19	H22	1.102504

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1405981.775553447	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40598177555345E6	Eh
Nuclear Repulsion	NaN

Report data

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