/CRN_T ts289

Title:	/CRN_T ts289
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334608
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 ts289
O	-2.199922	0.376614	-0.253396
O	-1.518007	-0.355258	0.730843
O	-1.791932	0.209851	1.880522
C	0.403452	0.089791	-1.010579
C	0.390971	0.054546	0.466254
C	0.911010	1.140204	-1.643080
H	1.307351	2.002485	-1.104530
H	-2.787498	0.877484	0.344638
H	0.964578	1.160623	-2.734588
C	-0.072965	-1.116895	-1.745768
H	-1.068840	-1.422901	-1.399775
H	0.611838	-1.965575	-1.604416
H	-0.133394	-0.911426	-2.821216
C	0.829596	-1.207357	1.120380
H	0.415205	-2.093470	0.626505
H	0.508205	-1.207825	2.169910
H	1.927581	-1.266739	1.085867
C	0.430756	1.226470	1.255862
H	-0.654001	1.028814	1.800930
H	0.403779	2.185076	0.730819
H	1.122237	1.195486	2.104818

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	H8	0.976607
O1	O2	1.403343
O2	O3	1.310018
C4	C5	1.477306
C4	C10	1.491163
C4	C6	1.327042
C5	C14	1.487505
C5	C18	1.413672
C6	H7	1.091170
C6	H9	1.093012
C10	H11	1.097779
C10	H13	1.096566
C10	H12	1.099634
C14	H17	1.100131
C14	H16	1.097637
C14	H15	1.095823
C18	H20	1.093308
C18	H21	1.095369
C18	H19	1.229985

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209129.4911343965	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.2091294911344E6	Eh
Nuclear Repulsion	NaN

Report data

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