/CRN_T c5

Title:	/CRN_T c5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335017
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 c5
O	0.234037	1.912236	-1.927357
O	-1.734602	0.121036	-0.167658
O	-2.003056	0.561256	0.991039
C	0.658942	0.478407	0.019512
C	-0.450580	-0.543801	-0.255687
C	0.369172	1.836436	-0.598577
H	1.140468	2.569966	-0.276104
H	1.552521	0.082075	-0.491070
H	-0.561303	2.268249	-0.162909
C	0.997669	0.679585	1.479990
H	1.353283	-0.243587	1.953760
H	0.122963	1.033822	2.042030
H	1.798891	1.425483	1.583298
C	-0.461186	-1.692404	0.716395
H	0.517804	-2.190019	0.724313
H	-1.220910	-2.427554	0.417466
H	-0.691374	-1.343163	1.729746
C	-0.416001	-1.034896	-1.679310
H	-0.392623	-0.192283	-2.379826
H	-1.297954	-1.657196	-1.881262
H	0.483838	-1.643649	-1.837790

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	3
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C6	1.337783
O2	C5	1.448610
O2	O3	1.268243
C4	C10	1.512682
C4	H8	1.102840
C4	C6	1.519948
C4	C5	1.533520
C5	C18	1.506343
C5	C14	1.504774
C6	H7	1.112184
C6	H9	1.114474
C10	H12	1.098400
C10	H13	1.099543
C10	H11	1.096889
C14	H16	1.098629
C14	H17	1.096283
C14	H15	1.098228
C18	H20	1.098127
C18	H19	1.096023
C18	H21	1.097911

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209017.9604800048	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20901796048E6	Eh
Nuclear Repulsion	NaN

Report data

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