/CRN_T f362

Title:	/CRN_T f362
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334648
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 f362
O	1.289533	1.020359	-1.460309
O	-2.192430	-1.254363	0.481312
O	-1.666712	-0.781331	1.703206
C	-0.664000	-0.024928	1.018273
C	-1.053716	-0.795101	-0.232782
C	-1.054117	1.424016	0.953149
H	-0.372264	1.961180	0.280065
H	-1.011817	1.879087	1.952282
H	-2.081576	1.511122	0.574741
C	0.689738	-0.234140	1.620618
H	0.936635	-1.300032	1.688139
H	0.709786	0.187476	2.635340
H	1.449714	0.276920	1.015134
C	-0.179639	-1.914083	-0.698030
H	0.065267	-2.587104	0.133434
H	0.744763	-1.505226	-1.127059
H	-0.698184	-2.499038	-1.469748
C	1.933434	1.452255	-2.365570
H	2.117193	2.543945	-2.491130
H	2.387272	0.787557	-3.136061
H	-1.348882	-0.148570	-1.075004

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	C18	1.191906
O2	C5	1.420395
O2	O3	1.411794
O3	C4	1.430633
C4	C6	1.501956
C4	C5	1.519929
C4	C10	1.496394
C5	C14	1.494185
C5	H21	1.102027
C6	H8	1.098702
C6	H7	1.098413
C6	H9	1.098386
C10	H13	1.097887
C10	H11	1.096195
C10	H12	1.099010
C14	H16	1.098065
C14	H15	1.097393
C14	H17	1.098459
C18	H20	1.114204
C18	H19	1.114145

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209486.2406469139	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20948624064691E6	Eh
Nuclear Repulsion	NaN

Report data

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