/CRN_T f183

Title:	/CRN_T f183
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335288
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 f183
O	-1.575145	-0.125322	-1.118337
O	-2.629088	-2.896302	-1.637761
O	-1.784814	-2.791038	-0.830323
C	0.161058	0.092327	0.483562
C	-0.523075	0.383717	-0.839316
C	0.795476	1.343420	1.058093
H	1.589903	1.744321	0.413395
H	1.248802	1.112763	2.032788
H	0.049640	2.135815	1.221086
C	-0.853406	-0.470244	1.452872
H	-1.333592	-1.368316	1.045789
H	-1.646792	0.261168	1.661862
H	-0.363072	-0.729828	2.402177
C	1.228279	-0.952653	0.194411
H	1.720407	-1.253180	1.130818
H	2.008156	-0.573354	-0.481985
H	0.781414	-1.849516	-0.258451
C	0.159126	1.301093	-1.804452
H	0.049446	2.339438	-1.460488
H	-0.317313	1.201881	-2.785941
H	1.234591	1.093811	-1.879799

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	C5	1.201592
O2	O3	1.172960
C4	C14	1.521365
C4	C6	1.515851
C4	C5	1.517548
C4	C10	1.511682
C5	C18	1.496150
C6	H9	1.100331
C6	H8	1.099426
C6	H7	1.098850
C10	H11	1.096735
C10	H13	1.099541
C10	H12	1.099137
C14	H15	1.099711
C14	H16	1.099813
C14	H17	1.099608
C18	H21	1.097846
C18	H19	1.099318
C18	H20	1.095517

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209409.0486814792	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20940904868148E6	Eh
Nuclear Repulsion	NaN

Report data

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