/CRN_T f386

Title:	/CRN_T f386
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334647
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 f386
O	-0.018415	-1.108047	0.918829
O	-0.549006	-0.086286	0.258399
C	-1.771585	-0.137416	0.019025
C	-2.358100	0.999689	-0.700136
H	-1.601167	1.774818	-0.895302
H	-3.181671	1.421801	-0.106148
H	-2.792818	0.649276	-1.647829
C	-2.504339	-1.312874	0.476716
H	-2.362964	-1.393922	1.566049
H	-1.989137	-2.203534	0.084534
H	-3.562281	-1.281998	0.197878
O	-0.114709	3.267230	-1.164279
O	2.471841	0.236405	-0.323170
C	2.451308	-0.535654	0.597045
C	2.803977	-1.971282	0.471123
H	3.151340	-2.180330	-0.547629
H	1.894500	-2.547846	0.684994
H	3.572507	-2.247666	1.206075
C	1.040615	3.019731	-0.967048
H	1.407406	2.016062	-0.653738
H	1.817256	3.811757	-1.098134
H	2.195444	-0.189914	1.622745

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	1.327286
O2	C3	1.246842
C3	C8	1.458805
C3	C4	1.467719
C4	H5	1.100847
C4	H6	1.099668
C4	H7	1.099950
C8	H11	1.094506
C8	H9	1.101455
C8	H10	1.101142
O12	C19	1.197886
O13	C14	1.201371
C14	H22	1.112232
C14	C15	1.483665
C15	H16	1.096457
C15	H18	1.098717
C15	H17	1.097869
C19	H20	1.113575
C19	H21	1.116987

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406636.5165577645	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40663651655776E6	Eh
Nuclear Repulsion	NaN

Report data

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