/CRN_T c139

Title:	/CRN_T c139
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334634
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 c139
O	-1.550505	0.298749	0.479799
O	-0.469012	2.843535	0.052147
O	-1.661077	3.095602	-0.318641
C	-0.216008	0.456681	0.295884
C	0.415600	-0.792400	-0.332168
C	0.050175	1.685874	-0.561708
H	-0.430494	1.596987	-1.544106
H	1.489134	-0.576924	-0.472718
H	1.130618	1.848967	-0.679384
C	0.311206	0.716354	1.705595
H	-0.035875	-0.059564	2.396800
H	-0.040140	1.691846	2.061203
H	1.409844	0.709027	1.681679
C	0.269768	-1.988883	0.578160
H	0.857415	-1.893254	1.500321
H	0.602582	-2.903513	0.069255
H	-0.787169	-2.117695	0.853890
C	-0.209552	-1.086365	-1.679261
H	-0.023809	-0.299680	-2.422575
H	-1.298315	-1.201936	-1.570170
H	0.185615	-2.023406	-2.094004

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	3
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C4	1.356337
O2	O3	1.273593
O2	C6	1.409452
C4	C6	1.522246
C4	C10	1.527308
C4	C5	1.534138
C5	H8	1.103929
C5	C14	1.510476
C5	C18	1.513899
C6	H9	1.099001
C6	H7	1.097292
C10	H13	1.098923
C10	H12	1.096123
C10	H11	1.095573
C14	H16	1.098316
C14	H15	1.097658
C14	H17	1.099879
C18	H19	1.098129
C18	H20	1.100301
C18	H21	1.098278

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209300.809829587	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20930080982959E6	Eh
Nuclear Repulsion	NaN

Report data

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