/CRN_T f42

Title:	/CRN_T f42
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334826
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

21
/CRN_T f42
O	-1.757552	0.238474	1.234810
O	-0.591299	-0.617540	3.265926
O	0.118135	0.284810	3.523411
C	0.453598	0.276132	0.257567
C	0.025078	-0.813730	-0.681305
C	1.493548	1.206482	-0.317345
H	2.382320	0.655463	-0.654193
H	1.819411	1.934803	0.438388
H	1.103136	1.773795	-1.174958
C	-0.773904	1.053248	0.704913
H	-0.474544	1.773657	1.485744
H	-1.160084	1.655349	-0.142058
H	0.864258	-0.204571	1.158058
C	-0.218221	-2.035357	-0.218097
H	-0.034958	-2.280820	0.832606
H	-0.583033	-2.833312	-0.871087
H	-1.753297	-0.588662	0.730378
C	-0.190300	-0.447918	-2.108636
H	-0.830300	0.442608	-2.201748
H	-0.657868	-1.267838	-2.667458
H	0.765876	-0.205075	-2.594915

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	C10	1.382828
O1	H17	0.968826
O2	O3	1.176363
C4	H13	1.100273
C4	C5	1.500969
C4	C6	1.509162
C4	C10	1.520127
C5	C18	1.489121
C5	C14	1.328958
C6	H8	1.098986
C6	H7	1.098637
C6	H9	1.099893
C10	H11	1.103767
C10	H12	1.108612
C14	H16	1.093716
C14	H15	1.094448
C18	H21	1.099869
C18	H20	1.096892
C18	H19	1.100593

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209333.2312316825	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20933323123168E6	Eh
Nuclear Repulsion	NaN

Report data

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