/CRN_T ts162

Title:	/CRN_T ts162
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334823
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 ts162
O	-3.036793	0.148789	-0.275350
O	-2.415005	0.920859	-1.110653
O	-1.493815	1.966518	-0.433066
C	0.471611	-0.762830	0.181743
C	0.349868	0.569057	0.122001
C	-0.587596	-1.666991	0.729862
H	-1.601220	-1.268788	0.587537
H	-0.423643	-1.849250	1.803374
H	-0.538300	-2.647605	0.235589
C	1.704894	-1.489579	-0.237623
H	2.533681	-0.834728	-0.524830
H	1.486970	-2.164338	-1.079678
H	2.051453	-2.129224	0.588199
C	1.386721	1.502824	-0.411223
H	2.150658	1.012175	-1.023439
H	1.898022	2.029247	0.410305
H	0.901459	2.271522	-1.029442
C	-0.872264	1.290844	0.599889
H	-1.689463	0.401927	-1.534967
H	-0.636849	2.066801	1.345749
H	-1.640390	0.632771	1.056025

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	1.296319
O2	O3	1.549554
O2	H19	0.987797
O3	C18	1.381976
C4	C5	1.338774
C4	C10	1.491650
C4	C6	1.496617
C5	C14	1.493757
C5	C18	1.497651
C6	H8	1.101148
C6	H9	1.099245
C6	H7	1.098296
C10	H13	1.100559
C10	H11	1.094626
C10	H12	1.100839
C14	H16	1.101571
C14	H15	1.095055
C14	H17	1.099350
C18	H21	1.109566
C18	H20	1.101742

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209164.3869216444	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20916438692164E6	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License