/CRN_T c521

Title:	/CRN_T c521
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334764
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 c521
O	-2.430976	0.478328	-0.214651
O	-1.105402	0.623803	-0.537602
C	-0.347321	-0.403869	-0.069786
C	-0.827614	-1.455968	0.566295
H	-0.358644	0.188758	-2.542709
H	-1.895840	-1.554699	0.752703
H	-0.152353	-2.243575	0.893976
C	-2.691891	1.328593	0.857817
H	-3.757268	1.196376	1.083269
H	-2.499610	2.378096	0.588253
H	-2.093434	1.051064	1.740731
O	0.546518	-0.165170	-2.572700
O	1.169903	0.583268	-1.600163
C	1.100447	-0.099946	-0.371424
C	1.626781	0.907931	0.620352
H	0.966197	1.784066	0.650475
H	2.627222	1.236427	0.308584
H	1.688152	0.464625	1.622246
C	1.943264	-1.346302	-0.426915
H	2.970128	-1.061701	-0.690549
H	1.556667	-2.024607	-1.197540
H	1.965075	-1.865499	0.539337

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	1.393275
O1	O2	1.372081
O2	C3	1.360018
C3	C4	1.319922
C3	C14	1.509764
C4	H7	1.087969
C4	H6	1.088854
H5	O12	0.972360
C8	H11	1.102139
C8	H9	1.096967
C8	H10	1.100497
O12	O13	1.376444
O13	C14	1.407624
C14	C19	1.505597
C14	C15	1.508795
C15	H18	1.097305
C15	H16	1.097675
C15	H17	1.098176
C19	H22	1.097125
C19	H20	1.097703
C19	H21	1.097004

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406534.9065828652	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40653490658287E6	Eh
Nuclear Repulsion	NaN

Report data

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