/CRN_T ts330

Title:	/CRN_T ts330
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334845
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 ts330
O	-1.139866	-0.576535	-1.640982
O	-2.169630	-0.687338	-0.739013
O	-1.584621	-0.842006	0.496620
C	-0.592043	0.153943	0.578157
C	0.212466	-0.033532	-0.686433
C	-1.215606	1.521678	0.654460
H	-1.817243	1.711663	-0.242968
H	-0.445902	2.298610	0.734389
H	-1.865520	1.576309	1.537882
C	0.220128	-0.198319	1.793918
H	0.652065	-1.203732	1.705210
H	-0.416828	-0.169296	2.687707
H	1.037244	0.523915	1.911306
C	0.364976	-1.426550	-1.123914
H	-0.011289	-2.263774	-0.529729
H	1.893927	-1.499443	-0.649033
H	0.653250	-1.628112	-2.156824
C	1.233536	0.817723	-1.051280
H	1.283134	1.832162	-0.651709
H	1.712310	0.667105	-2.023533
H	1.995512	-0.574470	-0.604230

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	1.373404
O2	O3	1.375844
O3	C4	1.408465
C4	C5	1.510486
C4	C6	1.505108
C4	C10	1.503924
C5	C18	1.378525
C5	C14	1.468042
C5	O1	1.742073
C6	H8	1.096565
C6	H7	1.097014
C6	H9	1.098092
C10	H13	1.096850
C10	H11	1.097858
C10	H12	1.097913
C14	H17	1.091161
C14	H15	1.093424
C18	H19	1.091423
C18	H20	1.094160

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208824.2131840668	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20882421318407E6	Eh
Nuclear Repulsion	NaN

Report data

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