/CRN_T c85

Title:	/CRN_T c85
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334629
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 c85
O	-1.388347	-0.263024	-1.311570
O	-2.171454	0.383496	-0.394621
O	-2.761565	1.433024	-1.031144
C	0.581056	0.295899	0.967046
C	0.903780	-0.056829	-0.462679
C	1.029155	1.426709	1.493316
H	1.654727	2.114858	0.917022
H	0.784891	1.712895	2.519705
H	-3.500705	1.019302	-1.506154
C	-0.243187	-0.664391	1.753811
H	0.299259	-1.608593	1.908935
H	-1.179814	-0.906040	1.233850
H	-0.493612	-0.250658	2.738509
C	1.199763	-1.526307	-0.664775
H	1.968948	-1.884018	0.033710
H	1.562462	-1.711749	-1.685997
H	0.293876	-2.131789	-0.522062
C	-0.159765	0.408200	-1.434854
H	-0.346764	1.489765	-1.351315
H	0.166288	0.196883	-2.464748
H	1.801007	0.522369	-0.735986

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	1.368226
O1	C18	1.405402
O2	O3	1.361947
O3	H9	0.971148
C4	C6	1.325324
C4	C5	1.507541
C4	C10	1.490145
C5	C14	1.512553
C5	H21	1.102353
C5	C18	1.514102
C6	H8	1.093180
C6	H7	1.094077
C10	H12	1.098191
C10	H13	1.097050
C10	H11	1.099921
C14	H17	1.098912
C14	H16	1.099470
C14	H15	1.098856
C18	H19	1.100786
C18	H20	1.100749

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209324.815212262	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20932481521226E6	Eh
Nuclear Repulsion	NaN

Report data

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