/CRN_T ts237

Title:	/CRN_T ts237
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335123
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 ts237
O	-1.149898	1.562429	0.587761
O	-2.141272	-0.419131	-0.998578
O	-1.799236	-0.666353	0.320686
C	-0.788904	0.355182	0.729075
C	0.329506	-0.019831	-0.324640
C	1.306892	1.195509	-0.489976
H	1.336252	1.713752	-1.476008
H	2.325526	0.815243	-0.351544
H	0.928164	1.948856	0.219110
C	-0.454422	-0.106338	2.129924
H	-0.260606	-1.184272	2.208619
H	-1.305153	0.156723	2.769800
H	0.421016	0.454212	2.484140
C	0.968498	-1.371211	-0.290858
H	1.616564	-1.475294	0.589638
H	1.569865	-1.578116	-1.188432
H	0.177059	-2.127744	-0.211701
C	-0.134173	0.519540	-1.526269
H	0.165249	0.153491	-2.515516
H	-0.792906	1.388353	-1.350130
H	-2.318022	-1.315002	-1.315100

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	C4	1.267963
O2	O3	1.385123
O2	H21	0.966442
O3	C4	1.493681
C4	C10	1.512369
C4	C5	1.581706
C5	C14	1.495219
C5	C6	1.568334
C5	C18	1.396363
C6	H8	1.096075
C6	H7	1.114313
C6	H9	1.101713
C10	H12	1.096533
C10	H11	1.098043
C10	H13	1.098215
C14	H15	1.098224
C14	H17	1.097717
C14	H16	1.100042
C18	H19	1.096474
C18	H20	1.104441

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209298.5812248753	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20929858122488E6	Eh
Nuclear Repulsion	NaN

Report data

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