/CRN_T c463

Title:	/CRN_T c463
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334932
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 c463
O	-0.081753	2.368292	-0.969389
O	0.122148	1.451699	0.088744
C	-0.846151	0.377949	0.092356
C	-0.926797	-0.151771	1.482600
H	0.059418	-0.159989	1.959710
H	-1.279888	-1.185694	1.368334
H	-1.625565	0.442483	2.081772
C	-2.145642	0.729281	-0.530455
H	-1.987056	1.149058	-1.527984
H	-2.708561	1.428942	0.097376
H	-2.678596	-0.226416	-0.620431
O	-0.753976	-1.808976	-0.721963
O	-0.185228	-0.537662	-0.772552
C	1.277699	-0.420899	-0.678952
C	1.467219	0.938361	-0.058757
H	0.895002	2.351717	-1.201965
H	1.563958	-0.465425	-1.740080
H	1.887226	0.919776	0.952710
C	1.873413	-1.581203	0.046274
H	2.960042	-1.575478	-0.110840
H	1.438290	-2.501494	-0.361287
H	1.674799	-1.542551	1.124778

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	1.414696
O1	H16	1.004199
O2	C15	1.447235
O2	C3	1.445874
C3	C8	1.483242
C3	C4	1.489928
C3	O13	1.422403
C4	H5	1.095592
C4	H6	1.098511
C4	H7	1.095637
C8	H10	1.095708
C8	H9	1.093812
C8	H11	1.097950
O12	O13	1.393655
O13	C14	1.470561
C14	C15	1.506037
C14	H17	1.099964
C14	C19	1.492358
C15	H18	1.095362
C19	H20	1.097944
C19	H22	1.097321
C19	H21	1.096529

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406105.6919138348	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40610569191383E6	Eh
Nuclear Repulsion	NaN

Report data

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