/CRN_T ts153

Title:	/CRN_T ts153
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334832
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 ts153
O	-2.101540	-1.480418	-0.019489
O	-2.641329	-0.425949	-0.692920
O	-1.845563	0.162854	-1.650756
C	0.513840	0.765770	0.098289
C	0.407277	-0.574975	0.544141
C	1.793572	1.172220	-0.550317
H	2.012457	0.530704	-1.415827
H	2.628087	1.046220	0.154027
H	1.770052	2.216320	-0.883804
C	-0.510449	1.682360	0.110659
H	-1.193636	0.787403	-1.096482
H	-0.314990	2.723419	-0.155135
H	-1.396906	1.520769	0.739452
C	-0.764994	-0.991128	1.136601
H	-2.859784	0.277384	-0.039344
H	-0.806044	-1.994419	1.571669
H	-1.381635	-0.260026	1.674999
C	1.459616	-1.577098	0.187185
H	2.467376	-1.259237	0.494261
H	1.502366	-1.787582	-0.894709
H	1.262226	-2.534591	0.687501

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	O2	1.362639
O2	O3	1.377455
O2	H15	0.984663
O3	H11	1.059383
C4	C6	1.491175
C4	C5	1.416947
C4	C10	1.374575
C5	C18	1.496357
C5	C14	1.377828
C6	H7	1.099345
C6	H9	1.096318
C6	H8	1.099269
C10	H12	1.092088
C10	H13	1.098771
C14	H16	1.094332
C14	H17	1.097556
C18	H19	1.100414
C18	H20	1.103008
C18	H21	1.098213

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208959.2452464565	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20895924524646E6	Eh
Nuclear Repulsion	NaN

Report data

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