/CRN_T c565

Title:	/CRN_T c565
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335259
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 c565
O	0.031628	1.202552	-1.031864
O	-0.985234	1.071130	-0.114096
C	-0.930898	-0.287380	0.303109
C	-1.596089	-1.166087	-0.725501
H	-1.065475	-1.096516	-1.681875
H	-2.639866	-0.856297	-0.868679
H	-1.578409	-2.216579	-0.404893
C	-1.641788	-0.325981	1.625401
H	-2.692110	-0.029136	1.502474
H	-1.165831	0.364224	2.334196
H	-1.615255	-1.340437	2.044127
O	1.372380	-0.706158	-2.239461
O	1.994657	0.231024	-1.448327
C	1.158487	0.608834	-0.416283
C	1.921436	1.616927	0.384604
H	2.289508	2.408008	-0.279871
H	2.769431	1.145421	0.896393
H	1.242455	2.055844	1.126281
C	0.567358	-0.533990	0.394224
H	0.859792	-1.493013	-0.048784
H	0.781010	-0.159760	-2.782672
H	0.922814	-0.492630	1.431496

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	1.376073
O1	C14	1.414656
O2	C3	1.422167
C3	C19	1.521148
C3	C8	1.501770
C3	C4	1.507529
C4	H7	1.098470
C4	H5	1.095921
C4	H6	1.098154
C8	H10	1.097866
C8	H9	1.098364
C8	H11	1.097796
O12	O13	1.375294
O12	H21	0.971261
O13	C14	1.380954
C14	C19	1.520658
C14	C15	1.496583
C15	H17	1.096969
C15	H16	1.096728
C15	H18	1.097155
C19	H22	1.097266
C19	H20	1.096130

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406657.3232324105	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40665732323241E6	Eh
Nuclear Repulsion	NaN

Report data

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