/CRN_T ts552

Title:	/CRN_T ts552
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334618
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 ts552
O	-0.910462	1.862558	-0.286420
O	-1.492636	1.139607	-1.349354
C	-1.344407	-0.076139	-0.678179
C	-2.540492	-0.960874	-0.721162
H	-2.724932	-1.260172	-1.760651
H	-3.412857	-0.418661	-0.340331
H	-2.367902	-1.861226	-0.119015
C	-0.954984	0.685650	0.562999
H	-1.750260	0.854102	1.302494
H	0.319803	0.588830	0.645025
H	-0.435974	-0.462940	1.477638
O	-0.293540	-0.837734	-1.196342
O	0.836874	-0.061190	-1.293621
C	1.415226	0.086509	-0.043060
C	2.360395	1.235286	-0.068975
H	1.835484	2.140928	-0.398412
H	3.181076	1.033264	-0.772752
H	2.791445	1.401495	0.925703
C	1.523437	-1.039242	0.774313
H	1.361160	-2.020803	0.321044
H	0.343127	-1.026181	1.438676
H	2.260419	-1.003066	1.580382

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	C8	1.452104
O1	O2	1.411175
O2	C3	1.396598
C3	C8	1.507480
C3	C4	1.488362
C3	O12	1.397441
C4	H6	1.095467
C4	H7	1.096814
C4	H5	1.097331
C8	H10	1.281087
C8	H9	1.098951
O12	O13	1.374889
O13	C14	1.385716
C14	H10	1.387710
C14	C15	1.487853
C14	C19	1.395394
C15	H18	1.096729
C15	H17	1.099832
C15	H16	1.097382
C19	H22	1.092793
C19	H21	1.354503
C19	H20	1.093274

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406067.2545200554	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40606725452006E6	Eh
Nuclear Repulsion	NaN

Report data

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