/CRN_T c166

Title:	/CRN_T c166
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335060
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 c166
O	-2.732345	-1.584016	0.653483
O	-3.011533	-1.753531	-0.727894
O	-0.842151	-0.308384	0.840727
C	1.006650	0.862568	0.098698
C	0.003354	0.043331	-0.201067
C	1.959999	1.346224	-0.936950
H	1.742244	0.955262	-1.937005
H	2.988147	1.050613	-0.676884
H	1.952096	2.445918	-0.988874
C	1.249956	1.359198	1.480708
H	0.493951	0.996822	2.184735
H	1.244952	2.459684	1.501137
H	2.242432	1.041671	1.835898
C	-1.332872	-1.561232	0.946518
H	-1.253305	-1.902890	1.989874
H	-0.920425	-2.291485	0.238010
H	-3.108001	-0.719932	0.906984
C	-0.345795	-0.502858	-1.539540
H	-0.270467	0.273458	-2.310539
H	-1.384537	-0.881352	-1.521667
H	0.317651	-1.329069	-1.836352

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	C14	1.430005
O1	O2	1.419466
O1	H17	0.975716
O3	C5	1.387053
O3	C14	1.349676
C4	C5	1.329515
C4	C10	1.488553
C4	C6	1.488410
C5	C18	1.487192
C6	H8	1.100958
C6	H9	1.100948
C6	H7	1.095617
C10	H12	1.100687
C10	H13	1.100905
C10	H11	1.094767
C14	H15	1.100751
C14	H16	1.097892
C18	H20	1.105695
C18	H19	1.096713
C18	H21	1.100401

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209363.1564107619	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20936315641076E6	Eh
Nuclear Repulsion	NaN

Report data

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