/CRN_T ts141

Title:	/CRN_T ts141
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334708
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 ts141
O	-2.353357	-1.221562	-0.044480
O	-1.511506	-0.481659	-0.635917
O	-1.977077	0.548991	-1.211292
C	0.020475	0.197214	0.703490
C	0.826192	-0.220238	-0.414525
C	-0.389001	1.593290	0.809579
H	-1.276654	1.662745	0.112668
H	0.347878	2.313163	0.434193
H	-0.705695	1.872725	1.820987
C	-0.341518	-0.736292	1.772961
H	0.283332	-1.640879	1.801123
H	-1.390343	-1.073174	1.551997
H	-0.330247	-0.255263	2.759022
C	0.492076	-1.502509	-0.950320
H	-0.063245	-2.218008	-0.337579
H	1.666818	-0.926673	-0.009710
H	1.013571	-1.869910	-1.840680
C	1.338882	0.797210	-1.388386
H	1.926881	1.581834	-0.897639
H	0.463113	1.251116	-1.873076
H	1.959425	0.327878	-2.162417

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	1.267267
O2	O3	1.268878
C4	C5	1.439932
C4	C6	1.458751
C4	C10	1.465004
C5	H16	1.170290
C5	C14	1.429310
C5	C18	1.498818
C6	H9	1.096050
C6	H7	1.130680
C6	H8	1.096414
C10	H13	1.097193
C10	H12	1.123542
C10	H11	1.099777
C14	H17	1.095300
C14	H15	1.093513
C18	H21	1.097483
C18	H19	1.096454
C18	H20	1.099057

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208809.7251264956	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.2088097251265E6	Eh
Nuclear Repulsion	NaN

Report data

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