/CRN_T ts78

Title:	/CRN_T ts78
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335208
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 ts78
O	-2.727886	-0.535567	0.274316
O	-3.750566	0.397065	0.202687
O	-3.371884	1.591240	-0.374768
C	0.761349	-0.697724	0.130324
C	0.689601	0.689713	-0.121148
C	-0.394192	-1.536844	0.326170
H	-1.149234	-1.411789	-0.482620
H	-1.079938	-1.134898	1.107803
H	-0.142826	-2.586878	0.498970
C	2.099088	-1.310698	0.199895
H	2.689309	-0.813870	0.985660
H	2.643220	-1.118152	-0.737708
H	2.065917	-2.387679	0.392090
C	1.940345	1.487754	-0.304111
H	2.532434	1.137424	-1.162283
H	2.591526	1.446022	0.581279
H	1.694111	2.541110	-0.482560
C	-0.547638	1.247398	-0.180691
H	-4.375587	0.001698	-0.426918
H	-0.667012	2.320643	-0.364194
H	-1.500139	0.674031	-0.062193

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	1.385932
O2	O3	1.379460
O2	H19	0.971271
C4	C5	1.411866
C4	C10	1.473133
C4	C6	1.441441
C5	C14	1.494894
C5	C18	1.358426
C6	H9	1.093443
C6	H8	1.114791
C6	H7	1.113494
C10	H11	1.101193
C10	H13	1.094499
C10	H12	1.101023
C14	H16	1.099860
C14	H15	1.099891
C14	H17	1.096373
C18	H21	1.118056
C18	H20	1.095344

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208911.5824075714	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20891158240757E6	Eh
Nuclear Repulsion	NaN

Report data

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