/CRN_T ts297

Title:	/CRN_T ts297
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335069
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 ts297
O	-0.582521	-1.183719	-0.627470
O	-2.053690	0.062906	-0.260342
O	-2.655219	0.613390	-1.347325
C	0.341245	0.322650	0.969404
C	0.082424	-0.095148	-0.431572
C	1.158922	1.330223	1.244994
H	1.663709	1.905728	0.466921
H	1.341786	1.628510	2.279838
H	-3.595469	0.606265	-1.125530
C	-0.378885	-0.465685	2.002983
H	-0.109746	-1.530651	1.963601
H	-1.455660	-0.398960	1.793853
H	-0.161674	-0.085327	3.008193
C	1.142960	-1.558082	-0.664615
H	1.300098	-2.050664	0.297126
H	1.975461	-0.882115	-0.908032
H	0.994069	-2.257701	-1.492090
C	0.246336	0.838959	-1.573261
H	-0.667842	1.452152	-1.602124
H	0.281797	0.269650	-2.509948
H	1.131898	1.477619	-1.484606

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	1.290548
O2	O3	1.358824
O3	H9	0.966081
C4	C6	1.326555
C4	C5	1.484681
C4	C10	1.486051
C5	C18	1.484209
C6	H8	1.092391
C6	H7	1.091518
C10	H13	1.096494
C10	H12	1.098923
C10	H11	1.099155
C14	H16	1.099656
C14	H15	1.091913
C14	H17	1.093778
C14	O1	1.766016
C18	H21	1.095429
C18	H20	1.096701
C18	H19	1.101163

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209053.0909132122	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20905309091321E6	Eh
Nuclear Repulsion	NaN

Report data

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