/CRN_T c547

Title:	/CRN_T c547
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334795
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 c547
O	-0.818653	1.741761	1.020228
O	-1.646484	1.084135	0.208370
C	-1.310188	-0.044909	-0.164138
C	-2.152166	-0.920648	-0.965621
H	-1.550568	-1.328337	-1.788135
H	-3.027670	-0.362763	-1.313853
H	-2.442320	-1.784920	-0.353261
O	0.098972	-1.878426	0.021507
O	-0.132101	-0.507051	0.257689
C	1.064525	0.291230	0.189005
C	1.375512	0.761124	-0.994590
H	0.732891	0.603147	-1.862036
H	2.295314	1.331083	-1.121766
C	1.757246	0.264964	1.477752
H	1.915046	-0.785278	1.758998
H	1.119493	0.755634	2.223827
H	2.721150	0.779255	1.406024

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	1.333000
O2	C3	1.235555
C3	O9	1.333943
C3	C4	1.455411
C4	H6	1.094992
C4	H7	1.098244
C4	H5	1.097569
O8	O9	1.410619
O9	C10	1.440099
C10	C14	1.463359
C10	C11	1.310881
C11	H13	1.089524
C11	H12	1.091045
C14	H16	1.097322
C14	H15	1.098639
C14	H17	1.094874

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1299993.4951111067	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.29999349511111E6	Eh
Nuclear Repulsion	NaN

Report data

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