/CRN_T ts644

Title:	/CRN_T ts644
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334916
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 ts644
O	-2.330789	0.970994	-1.597264
O	-2.380143	2.019942	-0.701383
C	-1.541355	1.978808	0.243790
C	-1.752850	3.179671	1.081399
H	-2.551685	3.848290	0.725155
H	-0.799036	3.723291	1.142154
H	-1.965991	2.846744	2.107558
C	-1.797779	-1.038313	0.157280
H	-1.270965	-2.004780	0.026502
H	-2.261919	0.151752	-0.987903
H	-1.730693	-0.772365	1.230742
O	1.561391	-3.735580	-0.438463
O	0.933692	-2.578236	-0.489534
C	1.615556	-1.539438	-0.360199
C	0.897010	-0.257656	-0.390430
H	-0.150223	-0.357020	-0.728265
H	1.369778	0.443394	-1.092780
H	0.902426	0.230560	0.594365
C	3.049913	-1.700076	-0.164129
H	3.436920	-2.294327	-1.007893
H	3.194225	-2.370476	0.698766
H	3.572516	-0.745179	-0.049466

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	H10	1.023338
O1	O2	1.380337
O2	C3	1.264362
C3	C4	1.479321
C4	H6	1.099534
C4	H7	1.099669
C4	H5	1.100954
C8	H9	1.108465
C8	H11	1.107949
O12	O13	1.317596
O13	C14	1.249306
C14	C15	1.469758
C14	C19	1.456581
C15	H16	1.104855
C15	H17	1.099216
C15	H18	1.099184
C19	H21	1.102203
C19	H20	1.102201
C19	H22	1.094572

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1405820.3082682628	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40582030826826E6	Eh
Nuclear Repulsion	NaN

Report data

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