/CRN_T f499

Title:	/CRN_T f499
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335254
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 f499
O	-1.531549	1.665925	1.386359
O	-1.562071	1.089563	0.134994
C	-1.881772	-0.250228	0.215194
C	-1.915245	-0.788977	-1.168650
H	-0.910080	-0.669785	-1.598619
H	-2.648408	-0.248316	-1.779812
H	-2.173502	-1.853430	-1.141210
C	-2.607039	-0.793271	1.348146
H	-2.205872	2.355236	1.302465
H	-2.874538	-0.130898	2.176464
H	-3.229774	-1.686364	1.218656
O	-1.221892	-0.984170	1.169719
O	1.308316	-0.352928	-1.592023
C	2.084375	0.026158	-0.754430
C	3.549743	0.097558	-1.039117
H	3.741588	-0.210985	-2.072578
H	4.096717	-0.556185	-0.344253
H	3.917087	1.120809	-0.874245
C	1.629212	0.454329	0.601393
H	0.928969	-0.286708	1.010683
H	1.045735	1.381084	0.502941
H	2.460001	0.621581	1.297924

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	0.967936
O1	O2	1.378056
O2	C3	1.379739
C3	O12	1.373037
C3	C4	1.485394
C3	C8	1.450685
C4	H5	1.099744
C4	H7	1.095678
C4	H6	1.096978
C8	O12	1.409579
C8	H11	1.096441
C8	H10	1.093803
O13	C14	1.203136
C14	C15	1.494473
C14	C19	1.492903
C15	H18	1.099621
C15	H16	1.095466
C15	H17	1.099726
C19	H22	1.096968
C19	H21	1.099552
C19	H20	1.098633

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406751.9784086735	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40675197840867E6	Eh
Nuclear Repulsion	NaN

Report data

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