/CRN_T c726

Title:	/CRN_T c726
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334835
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C5H8O4
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

17
/CRN_T c726
O	-0.262460	-0.559709	-1.934845
O	0.278669	-0.567275	-0.636532
C	-0.741326	-0.604438	0.346633
C	-0.751205	-1.677990	1.103138
H	-0.022823	-2.475165	0.946176
H	-1.506644	-1.788768	1.881475
C	-1.635544	0.563047	0.303526
H	-2.172723	0.563836	-0.653986
H	-1.060930	1.497875	0.364355
H	-2.355452	0.513596	1.127473
O	0.395313	1.752200	-1.756904
O	1.590206	1.114197	-1.431128
C	1.384091	0.303503	-0.424894
C	2.109694	0.181273	0.663652
H	2.900839	0.910278	0.834184
H	1.947339	-0.633810	1.366433
H	-0.097043	0.907352	-2.098757

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	1.406590
O2	C13	1.423026
O2	C3	1.417174
C3	C4	1.313359
C3	C7	1.471226
C4	H6	1.090307
C4	H5	1.091177
C7	H10	1.095263
C7	H9	1.098992
C7	H8	1.097904
O11	H17	1.035879
O11	O12	1.393179
O12	C13	1.308516
C13	C14	1.313915
C14	H16	1.088404
C14	H15	1.089238

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1300097.6625489667	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.30009766254897E6	Eh
Nuclear Repulsion	NaN

Report data

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