/CRN_T ts171

Title:	/CRN_T ts171
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335003
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 ts171
O	-1.539974	0.096083	-2.091814
O	-1.977454	0.904154	-0.541939
O	-1.553359	0.245049	0.427710
C	-0.058431	0.378407	0.635106
C	0.447030	-0.359630	-0.521602
C	0.245790	1.849619	0.712040
H	0.029696	2.372625	-0.225334
H	1.312942	1.967866	0.937469
H	-0.337156	2.326466	1.512758
C	0.135712	-0.294561	1.960399
H	-0.252232	-1.320191	1.943774
H	-0.375848	0.263195	2.756190
H	1.207444	-0.334066	2.193551
C	0.840893	-1.797574	-0.403257
H	0.014490	-2.486035	-0.145164
H	1.626496	-1.959150	0.350936
H	1.254307	-2.150476	-1.359132
C	0.136189	0.182169	-1.767928
H	0.174019	1.266508	-1.909792
H	-1.831724	-0.788281	-1.817348
H	0.501169	-0.362177	-2.646622

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	H20	0.970850
O2	O3	1.246794
O3	C4	1.515126
C4	C10	1.498993
C4	C6	1.504305
C4	C5	1.462246
C5	C14	1.495599
C5	C18	1.394094
C6	H8	1.097093
C6	H9	1.099253
C6	H7	1.094944
C10	H13	1.097511
C10	H12	1.098211
C10	H11	1.096673
C14	H16	1.100948
C14	H17	1.099613
C14	H15	1.106134
C18	H19	1.094234
C18	H21	1.096187
C18	O1	1.709338

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209091.6891644048	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.2090916891644E6	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License