/CRN_T ts182

Title:	/CRN_T ts182
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334678
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 ts182
O	-1.822587	-0.304823	0.085582
O	-2.378970	-0.660362	-1.343242
O	-3.553869	-0.125100	-1.122671
C	0.370773	0.666138	-0.328087
C	1.107052	0.008014	0.810306
C	-1.081729	0.901393	0.001709
H	-1.175465	1.372701	0.991411
H	-2.901778	-0.076652	0.111572
H	-1.586713	1.532789	-0.749009
C	0.544753	-0.055985	-1.645948
H	0.088797	-1.055136	-1.624740
H	1.611464	-0.170532	-1.882337
H	0.065902	0.498008	-2.464583
C	0.951447	-1.464648	0.979556
H	1.381772	-2.003133	0.122496
H	-0.107993	-1.750556	1.035275
H	1.459632	-1.813223	1.887124
C	1.862096	0.732796	1.623597
H	1.987425	1.809778	1.478083
H	0.787263	1.680851	-0.431460
H	2.390728	0.277684	2.465368

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	H8	1.103354
O1	O2	1.574010
O1	C6	1.418049
O2	O3	1.309788
C4	C5	1.507041
C4	H20	1.101723
C4	C10	1.512774
C4	C6	1.507936
C5	C18	1.325459
C5	C14	1.490500
C6	H7	1.100194
C6	H9	1.103289
C10	H12	1.098578
C10	H13	1.098348
C10	H11	1.098476
C14	H15	1.099863
C14	H17	1.097011
C14	H16	1.098755
C18	H21	1.093232
C18	H19	1.093972

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209142.7843190301	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20914278431903E6	Eh
Nuclear Repulsion	NaN

Report data

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