/CRN_T f15

Title:	/CRN_T f15
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335005
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 f15
O	-2.137198	-1.390645	-1.107649
O	-1.498944	-0.332336	-1.674431
O	-2.125383	0.814159	-1.279023
C	0.406822	-0.617236	0.614893
C	0.401553	0.845527	0.355583
C	-0.481053	-1.195233	1.423195
H	-1.641589	-1.508079	-0.271722
H	-1.268360	-0.625007	1.923194
H	-0.427862	-2.266337	1.638438
C	1.441710	-1.422358	-0.090747
H	2.453204	-1.049160	0.126159
H	1.295182	-1.360556	-1.178616
H	1.389436	-2.477366	0.203086
C	1.040839	1.324030	-0.904857
H	0.595292	0.835257	-1.782438
H	2.115926	1.095078	-0.906416
H	0.928097	2.409596	-1.014446
C	-0.142277	1.700560	1.218994
H	-1.630259	1.073483	-0.477262
H	-0.150876	2.773979	1.012303
H	-0.564261	1.372643	2.171761

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	1.359642
O1	H7	0.978873
O2	O3	1.365000
O3	H19	0.977352
C4	C10	1.489007
C4	C5	1.485579
C4	C6	1.332574
C5	C18	1.331282
C5	C14	1.492099
C6	H9	1.093811
C6	H8	1.093164
C10	H11	1.099748
C10	H12	1.099431
C10	H13	1.096409
C14	H15	1.098891
C14	H16	1.099196
C14	H17	1.096893
C18	H20	1.093170
C18	H21	1.092413

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209289.8269033968	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.2092898269034E6	Eh
Nuclear Repulsion	NaN

Report data

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