/CRN_T ts202

Title:	/CRN_T ts202
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334952
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 ts202
O	-1.888669	-1.238430	-0.801297
O	-1.698781	0.024060	-0.646871
O	-1.330120	0.653506	-1.691234
C	-0.059469	0.258872	0.734427
C	0.705676	-0.105584	-0.377546
C	-0.365721	1.684978	1.012793
H	0.551184	2.279370	1.156831
H	-0.974628	1.783755	1.918341
H	-0.925710	2.124646	0.173468
C	-0.439710	-0.797175	1.686783
H	-1.128977	-1.467143	1.123720
H	-0.960184	-0.398302	2.564673
H	0.411776	-1.406799	2.018977
C	1.001598	-1.530137	-0.657399
H	1.468701	-2.046388	0.189521
H	1.632458	-1.649271	-1.546691
H	0.008774	-1.974866	-0.871695
C	0.691633	0.800533	-1.490445
H	0.516253	1.866024	-1.354215
H	1.068317	0.452089	-2.453839
H	1.715596	0.686260	-0.688300

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	1.285996
O2	O3	1.273895
C4	C6	1.484943
C4	C10	1.472005
C4	C5	1.398127
C5	C14	1.481633
C5	H21	1.320425
C5	C18	1.435197
C6	H8	1.095693
C6	H9	1.100618
C6	H7	1.102163
C10	H11	1.113995
C10	H12	1.095757
C10	H13	1.098647
C14	H17	1.108786
C14	H16	1.096822
C14	H15	1.096346
C18	H20	1.091527
C18	H21	1.305754
C18	H19	1.088388

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208896.6316691681	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20889663166917E6	Eh
Nuclear Repulsion	NaN

Report data

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