/CRN_T c689

Title:	/CRN_T c689
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335176
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 c689
O	-2.104770	-0.580779	-1.820086
O	-2.057541	0.593175	-1.197419
C	-1.417731	0.718661	-0.135161
C	-1.545829	2.033294	0.514065
H	-2.063395	2.737161	-0.147440
H	-0.560543	2.425991	0.793006
H	-2.125461	1.914776	1.441818
C	-0.666934	-0.407339	0.426226
H	-0.699850	-1.220330	-2.063126
H	-1.174017	-1.320418	0.078416
H	-0.686635	-0.344150	1.522568
O	0.251631	-1.539247	-1.979465
O	0.845822	-0.418938	-1.439761
C	0.801021	-0.474768	-0.046125
C	1.599412	0.731285	0.379229
H	1.250687	1.633219	-0.141177
H	2.649694	0.584024	0.097451
H	1.547726	0.886891	1.465469
C	1.417996	-1.749275	0.473624
H	2.460078	-1.811207	0.133141
H	0.876877	-2.614194	0.073191
H	1.401761	-1.777834	1.571556

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	1.329704
O2	C3	1.246393
C3	C4	1.471790
C3	C8	1.465171
C4	H6	1.096725
C4	H7	1.100339
C4	H5	1.095852
C8	H10	1.100826
C8	H11	1.098339
C8	C14	1.543552
H9	O12	1.006987
O12	O13	1.378200
O13	C14	1.395473
C14	C19	1.508365
C14	C15	1.507620
C15	H18	1.098545
C15	H17	1.097349
C15	H16	1.098142
C19	H20	1.098043
C19	H22	1.098423
C19	H21	1.096012

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406535.845762539	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40653584576254E6	Eh
Nuclear Repulsion	NaN

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