/CRN_T c529

Title:	/CRN_T c529
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334950
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 c529
O	-1.359580	1.486988	-1.873858
O	-1.156155	1.475784	-0.621338
C	-0.761651	0.191956	-0.088676
C	-1.449667	-0.906104	-0.851476
H	-1.076235	-0.989048	-1.876855
H	-2.527255	-0.698074	-0.884825
H	-1.299180	-1.862518	-0.335315
C	-1.242008	0.252173	1.338075
H	-2.339294	0.232008	1.351857
H	-0.915386	1.179430	1.824145
H	-0.876229	-0.603722	1.918725
O	1.083063	-0.563548	-2.326880
O	1.145984	0.427387	-1.539192
C	0.774618	0.144257	-0.172051
C	1.412423	1.281261	0.582515
H	0.936499	2.235447	0.322391
H	2.475561	1.336491	0.315311
H	1.336927	1.125564	1.665414
C	1.342191	-1.187439	0.233950
H	2.438103	-1.151295	0.172560
H	0.989567	-1.987758	-0.424646
H	1.067703	-1.419240	1.270167

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	3
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	O2	1.268981
O2	C3	1.444844
C3	C14	1.539270
C3	C8	1.506648
C3	C4	1.503651
C4	H7	1.097176
C4	H5	1.094409
C4	H6	1.097991
C8	H10	1.096700
C8	H9	1.097558
C8	H11	1.097044
O12	O13	1.267424
O13	C14	1.444696
C14	C19	1.503460
C14	C15	1.506301
C15	H18	1.096636
C15	H17	1.097594
C15	H16	1.097560
C19	H20	1.098225
C19	H22	1.096732
C19	H21	1.094807

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406406.6110739817	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40640661107398E6	Eh
Nuclear Repulsion	NaN

Report data

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