/CRN_T c152

Title:	/CRN_T c152
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334988
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 c152
O	-1.790724	-1.784580	0.346398
O	-1.920854	-1.147944	-1.038916
O	-1.598926	-1.975400	-1.981592
C	0.401628	0.869257	0.099255
C	0.130945	-0.407203	0.413828
C	1.647053	1.235361	-0.646784
H	1.607696	0.884167	-1.688505
H	2.542001	0.793155	-0.188853
H	1.785748	2.323611	-0.671087
C	-0.454016	2.038209	0.455101
H	-0.649420	2.646800	-0.440343
H	0.087198	2.688292	1.159342
H	-1.415978	1.780983	0.909834
C	-1.117200	-0.845754	1.124959
H	-1.156706	-0.501470	-0.929302
H	-0.862412	-1.391710	2.047323
H	-1.775948	-0.009230	1.407785
C	0.980771	-1.560392	-0.012181
H	1.969653	-1.252793	-0.368316
H	0.473455	-2.117432	-0.818094
H	1.116032	-2.265926	0.820148

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	C14	1.393265
O1	O2	1.530142
O2	H15	1.006909
O2	O3	1.294974
C4	C6	1.497227
C4	C5	1.342228
C4	C10	1.491711
C5	C18	1.494501
C5	C14	1.501965
C6	H8	1.098261
C6	H9	1.097322
C6	H7	1.100032
C10	H12	1.100670
C10	H13	1.094677
C10	H11	1.100176
C14	H16	1.101699
C14	H17	1.101686
C18	H21	1.099475
C18	H19	1.095142
C18	H20	1.103249

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209144.6528360567	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20914465283606E6	Eh
Nuclear Repulsion	NaN

Report data

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