/CRN_T ts534

Title:	/CRN_T ts534
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334644
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 ts534
O	0.131932	0.273672	0.313453
O	-0.482204	-0.966793	0.525178
C	-1.815929	-0.551284	0.591918
C	-2.155730	-0.065436	1.976708
H	-1.513866	0.786079	2.239131
H	-1.992878	-0.862944	2.713540
H	-3.206307	0.250904	2.030980
C	-1.913341	0.393119	-0.547443
H	-0.951136	-0.219031	-1.924149
H	-2.484625	1.302577	-0.268103
H	-2.451967	-1.414995	0.311991
O	-0.087754	-0.492220	-2.364258
O	0.731952	0.510593	-1.894516
C	1.200109	0.207862	-0.634731
C	2.079328	1.365498	-0.262904
H	1.485310	2.288043	-0.256556
H	2.877361	1.468036	-1.007328
H	2.515931	1.206534	0.729853
C	1.880541	-1.127771	-0.571493
H	2.787556	-1.079070	-1.186418
H	1.215021	-1.895428	-0.976335
H	2.150695	-1.377946	0.461483

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	C14	1.429821
O1	O2	1.400265
O2	C3	1.398544
C3	H11	1.108558
C3	C4	1.506372
C3	C8	1.483081
C4	H5	1.098150
C4	H7	1.098512
C4	H6	1.097934
C8	H10	1.109734
H9	O12	1.006854
O12	O13	1.377756
O13	C14	1.377634
C14	C19	1.500300
C14	C15	1.500467
C15	H16	1.097263
C15	H17	1.096146
C15	H18	1.096110
C19	H22	1.096635
C19	H20	1.096896
C19	H21	1.093669

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406232.477214569	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40623247721457E6	Eh
Nuclear Repulsion	NaN

Report data

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