/CRN_T ts258

Title:	/CRN_T ts258
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334965
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 ts258
O	-1.950405	-1.538367	-0.909137
O	-2.560836	-0.305802	-0.731536
O	-2.960957	-0.277510	0.568654
C	0.508098	-0.533689	0.321545
C	0.512808	0.817736	0.088627
C	-0.617112	-1.087326	0.948525
H	-2.676871	-2.155496	-0.708906
H	-1.916883	-0.537336	1.032312
H	-0.507896	-2.167818	1.140115
C	1.665658	-1.372592	-0.129382
H	1.787955	-1.338983	-1.222643
H	1.511249	-2.422052	0.148582
H	2.619124	-1.048678	0.314323
C	1.670511	1.430648	-0.604432
H	1.625150	2.525995	-0.606110
H	1.687892	1.082263	-1.649586
H	2.620164	1.104989	-0.157682
C	-0.562452	1.750167	0.474062
H	-1.471918	1.263666	0.839958
H	-0.818259	2.373012	-0.395709
H	-0.165022	2.437172	1.238419

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	1.386861
O1	H7	0.974009
O2	O3	1.360659
O3	H8	1.171570
C4	C5	1.371358
C4	C10	1.499012
C4	C6	1.402039
C5	C14	1.481981
C5	C18	1.474506
C6	H9	1.102768
C6	H8	1.413830
C10	H12	1.096573
C10	H11	1.100594
C10	H13	1.100406
C14	H17	1.098854
C14	H16	1.101826
C14	H15	1.096286
C18	H21	1.101894
C18	H20	1.099942
C18	H19	1.094391

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209023.677499006	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20902367749901E6	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License