/CRN_T ts329

Title:	/CRN_T ts329
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334731
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 ts329
O	-1.080143	-1.669818	0.172076
O	-2.535553	-0.430903	-0.134995
O	-2.156186	0.483632	0.810822
C	0.222658	0.304316	0.354614
C	-0.165433	-0.936590	-0.403080
C	1.367236	1.045684	-0.289109
H	1.123243	1.378186	-1.308045
H	2.277115	0.428877	-0.333708
H	1.605616	1.942225	0.300148
C	0.535401	-0.071452	1.789928
H	-0.351204	-0.526506	2.251311
H	0.790108	0.829524	2.364339
H	1.388863	-0.763023	1.854034
C	-1.039864	1.160384	0.343844
H	-1.244196	1.539091	-0.675759
H	-0.878598	2.022415	1.013856
H	-0.098647	-2.140952	0.393213
C	0.050500	-1.122261	-1.847107
H	1.044568	-0.802644	-2.177834
H	-0.714244	-0.505995	-2.349038
H	-0.141240	-2.164189	-2.129512

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	H17	1.110947
O1	C5	1.305803
O2	O3	1.369257
O3	C14	1.386448
C4	C10	1.516290
C4	C6	1.507999
C4	C14	1.525428
C4	C5	1.504847
C5	H17	1.445348
C5	C18	1.471840
C6	H8	1.100146
C6	H9	1.099015
C6	H7	1.099236
C10	H13	1.100354
C10	H12	1.098445
C10	H11	1.098189
C14	H15	1.106689
C14	H16	1.103639
C18	H19	1.095311
C18	H21	1.096417
C18	H20	1.102974

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209116.291081678	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20911629108168E6	Eh
Nuclear Repulsion	NaN

Report data

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