/CRN_T ts149

Title:	/CRN_T ts149
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335148
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 ts149
O	-0.585177	-1.239646	-1.216718
O	-2.153204	0.115378	-0.993912
O	-1.984670	-0.050645	0.353728
C	-0.658366	0.233582	0.604428
C	-0.012751	-0.210286	-0.708597
C	-0.484861	1.718011	0.822777
H	-0.979733	2.251930	0.002188
H	0.568546	2.023371	0.889626
H	-0.985007	1.993804	1.759792
C	-0.242104	-0.577118	1.801780
H	0.796763	-0.379896	2.103406
H	-0.384680	-1.647027	1.604828
H	-0.900834	-0.308693	2.637960
C	0.962428	-1.742580	-0.698299
H	0.592448	-2.693019	-0.305929
H	1.584482	-1.270554	0.079780
H	1.514834	-1.840146	-1.634652
C	0.723872	0.724321	-1.599978
H	1.560530	1.219480	-1.092316
H	-0.005671	1.480678	-1.913953
H	1.073158	0.199055	-2.495940

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	C5	1.282747
O2	O3	1.368247
O3	C4	1.379389
C4	C5	1.529009
C4	C6	1.510401
C4	C10	1.504713
C5	C18	1.486830
C6	H9	1.097363
C6	H7	1.096966
C6	H8	1.098808
C10	H12	1.097189
C10	H13	1.097803
C10	H11	1.099600
C14	H15	1.092783
C14	H17	1.091526
C14	H16	1.102346
C14	O1	1.707859
C18	H21	1.095743
C18	H19	1.096767
C18	H20	1.096764

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209116.1778914602	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20911617789146E6	Eh
Nuclear Repulsion	NaN

Report data

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