/CRN_T f312

Title:	/CRN_T f312
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335012
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 f312
O	-3.316780	0.554291	-1.355533
O	-3.464601	-0.401651	-0.392352
O	-3.343227	0.208865	0.819126
C	1.116128	0.539890	-0.097218
C	1.063262	-0.745604	0.249497
C	2.139148	1.420772	-0.692166
H	3.068864	0.873521	-0.895757
H	2.376903	2.259779	-0.021266
H	1.783320	1.855397	-1.638102
C	-0.293191	0.824763	0.327875
H	-0.984430	1.109245	-0.482214
H	-0.399181	1.545511	1.155773
H	-2.379830	0.236459	0.955383
C	-0.352733	-0.666912	0.736703
H	-4.189182	0.979939	-1.384986
H	-0.488515	-0.855522	1.814608
H	-1.080306	-1.273320	0.172342
C	2.000722	-1.883606	0.192320
H	2.969410	-1.582583	-0.227593
H	1.596565	-2.695764	-0.430198
H	2.177654	-2.303469	1.193757

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	H15	0.971148
O1	O2	1.365062
O2	O3	1.362035
O3	H13	0.973375
C4	C10	1.499345
C4	C6	1.475292
C4	C5	1.332479
C5	C18	1.475517
C5	C14	1.499534
C6	H8	1.100258
C6	H7	1.097864
C6	H9	1.100140
C10	H11	1.102263
C10	H12	1.102781
C10	C14	1.547832
C14	H16	1.102674
C14	H17	1.102541
C18	H21	1.100212
C18	H19	1.097861
C18	H20	1.100214

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209252.9037324758	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20925290373248E6	Eh
Nuclear Repulsion	NaN

Report data

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