/CRN_T ts500

Title:	/CRN_T ts500
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335055
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 ts500
O	-1.340012	1.819845	0.853773
O	-1.912021	1.229736	-0.240474
C	-2.074765	-0.108524	-0.085458
C	-2.629641	-0.669518	-1.336839
H	-2.000812	-0.355184	-2.178009
H	-3.655962	-0.313598	-1.506880
H	-2.623903	-1.762605	-1.284362
C	-1.972942	-0.751222	1.088053
H	-2.102891	2.087315	1.389058
H	-1.626184	-0.243542	1.985530
H	-2.233588	-1.806049	1.142322
O	-0.223712	-0.784881	-0.134115
O	1.230441	-0.791009	-0.871156
C	2.050492	-0.134807	-0.250422
C	3.410328	0.012710	-0.819635
H	3.488616	-0.523178	-1.771741
H	4.151503	-0.372388	-0.105229
H	3.628199	1.080035	-0.967400
C	1.709344	0.497620	1.034344
H	1.347232	-0.292824	1.706472
H	0.825051	1.137230	0.886306
H	2.555226	1.044838	1.465863

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	H9	0.969564
O1	O2	1.368503
O2	C3	1.357002
C3	C8	1.341848
C3	C4	1.479377
C4	H6	1.099513
C4	H7	1.094361
C4	H5	1.096266
C8	H11	1.087907
C8	H10	1.087863
O12	O13	1.630285
O13	C14	1.219998
C14	C15	1.481526
C14	C19	1.472064
C15	H18	1.099312
C15	H16	1.095359
C15	H17	1.099098
C19	H22	1.095980
C19	H21	1.101358
C19	H20	1.098947

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406369.8969067447	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40636989690674E6	Eh
Nuclear Repulsion	NaN

Report data

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