/CRN_T c331

Title:	/CRN_T c331
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334849
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 c331
O	-0.202036	0.526671	-1.313626
O	-1.801327	-0.295182	-0.006546
O	-2.438617	-0.913318	-1.062516
C	0.097226	0.395651	1.034922
C	-0.423173	-0.290128	-0.210767
C	-0.488640	1.741869	1.273762
H	-0.430519	2.345571	0.357957
H	0.023943	2.263201	2.091527
H	-1.555111	1.645554	1.518710
C	1.009146	-0.150878	1.822697
H	1.421584	-1.144765	1.639768
H	-2.848453	-1.674561	-0.628530
H	1.376309	0.382694	2.703459
C	0.090642	-1.686025	-0.443498
H	-0.214622	-2.342144	0.381478
H	1.184158	-1.707572	-0.517642
H	-0.334552	-2.057622	-1.382905
C	1.111134	0.693472	-1.719375
H	1.771353	0.984111	-0.882117
H	1.123871	1.496877	-2.466499
H	1.527682	-0.213473	-2.190259

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	C5	1.390093
O1	C18	1.384511
O2	C5	1.393212
O2	O3	1.379602
O3	H12	0.967369
C4	C10	1.323210
C4	C5	1.514215
C4	C6	1.487476
C5	C14	1.505556
C6	H8	1.096935
C6	H9	1.098470
C6	H7	1.098423
C10	H13	1.093274
C10	H11	1.091504
C14	H16	1.096238
C14	H15	1.097390
C14	H17	1.096065
C18	H19	1.105152
C18	H20	1.097186
C18	H21	1.103537

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209524.1356890537	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20952413568905E6	Eh
Nuclear Repulsion	NaN

Report data

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