/CRN_T f436

Title:	/CRN_T f436
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335274
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 f436
O	-1.703256	-0.794835	-1.410973
O	-1.835936	0.407068	-0.832736
C	-1.694702	0.462706	0.403123
C	-1.873094	1.777166	1.032048
H	-0.900987	2.027560	1.483105
H	-2.641269	1.725312	1.816052
H	-2.146724	2.525658	0.280423
C	-1.446237	-0.774901	1.135454
H	-0.612567	-1.290678	0.641158
H	-2.313630	-1.436390	0.984867
H	-1.253616	-0.586727	2.196008
O	1.813256	0.210850	1.204689
O	0.848507	1.093058	0.636707
C	1.845465	-1.096535	-1.340868
C	1.123755	-0.182759	-2.191054
H	1.195704	0.826925	-1.765212
H	0.047912	-0.465308	-2.180673
H	1.532665	-0.209099	-3.209187
C	2.439355	-1.856880	-0.615920
H	1.978490	-0.492543	0.487734
H	2.629500	0.731224	1.287286
H	2.967406	-2.600874	-0.042030

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	1.340348
O2	C3	1.245147
C3	C4	1.468052
C3	C8	1.459354
C4	H5	1.100519
C4	H6	1.098837
C4	H7	1.095469
C8	H10	1.101188
C8	H11	1.094206
C8	H9	1.097889
O12	H21	0.971527
O12	O13	1.425355
O12	H20	1.017885
C14	C15	1.441759
C14	C19	1.206806
C15	H17	1.112376
C15	H16	1.098171
C15	H18	1.097496
C19	H22	1.077829

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406175.4350408283	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40617543504083E6	Eh
Nuclear Repulsion	NaN

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