/CRN_T ts519

Title:	/CRN_T ts519
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334876
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O4
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

22
/CRN_T ts519
O	1.144938	-0.400982	1.462579
O	-0.145012	-0.120883	1.829888
C	-1.811800	-0.283857	-0.141170
C	-3.139724	-0.041809	0.492242
H	-3.353343	1.035447	0.565870
H	-3.142884	-0.426993	1.523232
H	-3.965778	-0.518141	-0.057917
C	-1.689210	-1.005876	-1.249075
H	-0.860134	-0.154546	0.779119
H	-0.714016	-1.183718	-1.717800
H	-2.552525	-1.455071	-1.758866
O	-0.021662	1.603150	-0.596249
O	0.954346	0.786625	-1.083082
C	1.860963	0.449152	-0.270052
C	2.894799	-0.429063	-0.820036
H	2.658287	-0.725666	-1.847598
H	2.957068	-1.313940	-0.171133
H	3.866067	0.085791	-0.784117
C	1.823414	0.779730	1.154762
H	-0.791284	0.859735	-0.335212
H	1.209443	1.652167	1.402250
H	2.818048	0.808748	1.622367

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	C19	1.396124
O1	O2	1.370162
O2	H9	1.271475
C3	C4	1.491033
C3	H9	1.330158
C3	C8	1.328079
C4	H5	1.100697
C4	H6	1.100598
C4	H7	1.100879
C8	H10	1.096511
C8	H11	1.098625
O12	O13	1.362465
O12	H20	1.101420
O13	C14	1.263670
C14	C19	1.463143
C14	C15	1.463749
C15	H18	1.099876
C15	H16	1.095352
C15	H17	1.099072
C19	H21	1.095152
C19	H22	1.099451

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406170.1096716519	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40617010967165E6	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License