/CRN_T c585

Title:	/CRN_T c585
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334762
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 c585
O	-0.683998	2.319238	0.400856
O	-1.348007	1.517367	-0.509814
C	-0.923823	0.180205	-0.372339
C	-1.692806	-0.526596	-1.453665
H	-1.378018	-0.155116	-2.436112
H	-2.761729	-0.321036	-1.316244
H	-1.521904	-1.608194	-1.410709
C	-1.279399	-0.340603	0.995552
H	-2.364040	-0.246023	1.135729
H	-0.780310	0.233321	1.786346
H	-1.009710	-1.400399	1.093596
O	0.971504	-0.761685	-1.634097
O	0.883902	0.632430	-1.900006
C	0.574870	0.123428	-0.664423
C	1.595630	0.333166	0.412410
H	-0.233415	2.948040	-0.180825
H	2.474531	0.746476	-0.101949
H	1.228107	1.094009	1.112020
C	1.978908	-0.943330	1.122524
H	2.285186	-1.708426	0.395877
H	1.158776	-1.350579	1.727257
H	2.825744	-0.765693	1.798014

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	H16	0.967869
O1	O2	1.383193
O2	C3	1.409551
C3	C8	1.506254
C3	C4	1.503386
C3	C14	1.527946
C4	H6	1.097149
C4	H7	1.095858
C4	H5	1.096490
C8	H9	1.097744
C8	H11	1.097958
C8	H10	1.097194
O12	C14	1.371500
O12	O13	1.421950
O13	C14	1.371586
C14	C15	1.498503
C15	H18	1.097001
C15	H17	1.099025
C15	C19	1.510167
C19	H22	1.097713
C19	H21	1.097347
C19	H20	1.098724

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406568.5750996044	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.4065685750996E6	Eh
Nuclear Repulsion	NaN

Report data

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