/CRN_T ts62

Title:	/CRN_T ts62
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335054
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 ts62
O	-2.238276	0.522033	0.770915
O	-2.515780	-1.377472	0.642695
O	-1.359508	-1.785246	0.386633
C	0.353977	-0.593918	-0.363062
C	0.450673	0.777503	-0.222221
C	-0.826217	-1.287491	-0.875454
H	-2.076789	0.604952	1.723161
H	-1.610994	-0.666874	-1.321156
H	-0.617242	-2.167293	-1.503660
C	1.431893	-1.531893	0.057437
H	1.896100	-2.009295	-0.822166
H	1.012516	-2.343388	0.672889
H	2.228861	-1.052459	0.635276
C	1.623895	1.347497	0.516865
H	1.740625	0.899037	1.513281
H	1.516438	2.431628	0.641773
H	2.558930	1.170262	-0.033881
C	-0.526972	1.682777	-0.652540
H	-1.533130	1.215076	0.278686
H	-1.192740	1.412880	-1.477383
H	-0.316259	2.751682	-0.568089

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	H19	1.104458
O1	H7	0.969395
O2	O3	1.252522
O3	C6	1.457746
C4	C5	1.382021
C4	C10	1.489470
C4	C6	1.461659
C5	C14	1.499197
C5	C18	1.400173
C6	H9	1.101075
C6	H8	1.095304
C10	H13	1.094949
C10	H12	1.101446
C10	H11	1.103223
C14	H16	1.096580
C14	H17	1.099556
C14	H15	1.098902
C18	H21	1.092743
C18	H19	1.448545
C18	H20	1.093827

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209153.9480732311	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20915394807323E6	Eh
Nuclear Repulsion	NaN

Report data

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