/CRN_T f779

Title:	/CRN_T f779
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335198
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 f779
O	-1.700250	-0.558512	-1.835608
O	-1.838578	-0.695755	-0.515958
C	-1.720892	0.312613	0.209947
C	-1.866092	0.068276	1.655748
H	-2.037882	-0.996956	1.847504
H	-2.701775	0.659416	2.055315
H	-0.951990	0.401566	2.167354
C	-1.406285	1.608643	-0.355935
H	-1.753837	1.630439	-1.395863
H	-0.283671	1.676813	-0.355904
H	-1.796882	2.422459	0.265312
O	1.660994	0.741843	1.130026
O	1.580187	1.495520	-0.083186
C	1.619576	-1.543416	-0.588939
C	1.316410	-0.983118	-1.882568
H	1.734950	0.030856	-1.922365
H	0.214275	-0.907341	-2.008054
H	1.742084	-1.616432	-2.671949
C	1.868386	-2.000199	0.500440
H	1.730063	-0.228487	0.825668
H	2.509148	0.991103	1.532896
H	2.082062	-2.509329	1.426117

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	1.333959
O2	C3	1.248036
C3	C4	1.473474
C3	C8	1.448756
C4	H7	1.099275
C4	H5	1.095903
C4	H6	1.098848
C8	H10	1.124682
C8	H9	1.096684
C8	H11	1.095815
O12	H20	1.019286
O12	H21	0.971494
O12	O13	1.430539
C14	C19	1.207189
C14	C15	1.441984
C15	H17	1.111841
C15	H18	1.097910
C15	H16	1.097681
C19	H22	1.077844

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406169.911301084	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40616991130108E6	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License