/CRN_T ts8

Title:	/CRN_T ts8
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334814
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 ts8
O	-1.563239	0.542001	0.358072
O	-2.203917	-0.528424	0.627511
O	-1.894834	-1.044203	1.752343
C	0.213076	0.432054	0.418441
C	0.243073	-0.436352	-0.680513
C	0.475108	1.882361	0.177063
H	-0.051775	2.257275	-0.708046
H	1.553916	2.054422	0.049080
H	0.140732	2.461844	1.046796
C	0.604018	0.013232	1.799589
H	1.610642	0.414500	1.995044
H	0.602421	-1.068928	1.952412
H	-0.101308	0.438786	2.523461
C	-0.226887	-1.794166	-0.535480
H	-1.346809	-1.690786	-0.593923
H	-0.103394	-2.219794	0.470710
H	0.096383	-2.468365	-1.337242
C	0.459354	0.083250	-2.052614
H	1.272928	0.818795	-2.101290
H	-0.456266	0.585119	-2.408666
H	0.676779	-0.732623	-2.752748

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	1.276274
O2	O3	1.275464
C4	C6	1.493424
C4	C5	1.400974
C4	C10	1.495264
C5	C18	1.483046
C5	C14	1.444145
C6	H9	1.097289
C6	H8	1.099915
C6	H7	1.096168
C10	H11	1.101141
C10	H12	1.092899
C10	H13	1.096618
C14	H16	1.099467
C14	H17	1.096298
C14	H15	1.126201
C18	H21	1.096864
C18	H19	1.097861
C18	H20	1.103180

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209044.6211593896	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20904462115939E6	Eh
Nuclear Repulsion	NaN

Report data

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