/CRN_T ts683

Title:	/CRN_T ts683
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335127
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 ts683
O	0.399116	-0.610211	-1.393268
O	-0.636089	0.303718	-1.349744
C	-1.140545	0.186095	-0.049307
C	-2.020256	1.370208	0.183821
H	-1.467412	2.292372	-0.031149
H	-2.327197	1.373969	1.236668
H	-2.910138	1.317759	-0.455163
C	-1.789494	-1.137656	0.201459
H	-2.088248	-1.213589	1.251182
H	-1.098411	-1.957184	-0.020241
H	-2.666649	-1.214359	-0.453318
O	0.146968	-0.450935	1.804503
O	0.054452	0.346321	0.727723
C	1.313172	-0.207646	-0.466476
C	1.974432	1.096977	-0.707470
H	1.251906	1.838610	-1.065254
H	2.758494	0.961912	-1.465559
H	2.434148	1.453538	0.221441
C	1.930309	-1.265273	0.235784
H	1.689919	-2.260742	-0.149928
H	1.208333	-1.108676	1.255867
H	2.983190	-1.115208	0.488431

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	C14	1.362534
O1	O2	1.381597
O2	C3	1.399803
C3	C8	1.495438
C3	C4	1.493441
C3	O13	1.434387
C4	H6	1.096683
C4	H5	1.096464
C4	H7	1.096787
C8	H10	1.094702
C8	H9	1.094047
C8	H11	1.097276
O12	O13	1.342994
C14	C15	1.482359
C14	C19	1.411595
C15	H18	1.096061
C15	H17	1.098951
C15	H16	1.095478
C19	H22	1.093118
C19	H21	1.259501
C19	H20	1.094313

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406427.1562382907	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40642715623829E6	Eh
Nuclear Repulsion	NaN

Report data

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