/CRN_T ts200

Title:	/CRN_T ts200
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335159
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 ts200
O	-2.615384	-0.987584	-2.000114
O	-2.577398	0.196218	-1.327109
O	-2.927912	-0.035498	-0.025576
C	0.891052	0.568962	0.737933
C	0.160788	-0.412279	1.191990
C	0.442737	1.402573	-0.419567
H	-0.449756	0.988695	-0.921454
H	1.260690	1.525502	-1.145304
H	0.170154	2.414158	-0.081571
C	2.192569	0.928223	1.374394
H	2.429217	0.275148	2.222654
H	2.162526	1.967895	1.733254
H	3.010944	0.862576	0.641827
C	-0.566565	-1.391677	1.646407
H	-1.301931	-1.228672	2.441888
H	-0.458773	-2.408539	1.254702
H	-2.110230	-0.380474	0.375690
C	0.205168	-1.090042	-1.873062
H	0.730498	-0.449850	-2.611962
H	-1.651270	-1.235494	-1.988422
H	1.002876	-1.509839	-1.226597

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	H20	0.995546
O1	O2	1.362265
O2	O3	1.367677
O3	H17	0.973975
C4	C10	1.492682
C4	C6	1.495226
C4	C5	1.304716
C5	C14	1.301829
C6	H9	1.100839
C6	H8	1.100387
C6	H7	1.104413
C10	H13	1.100319
C10	H12	1.100273
C10	H11	1.096382
C14	H16	1.095016
C14	H15	1.095502
C18	H21	1.109272
C18	H19	1.109861

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208807.397119916	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20880739711992E6	Eh
Nuclear Repulsion	NaN

Report data

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