/CRN_T ts217

Title:	/CRN_T ts217
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335124
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 ts217
O	-1.120900	2.515688	0.320196
O	-2.041146	1.757326	-0.215959
O	-1.682610	0.410264	0.122981
C	-0.281678	0.362350	0.291651
C	-0.038464	-0.936646	-0.397985
C	0.386557	1.549946	-0.424438
H	-0.030105	1.911619	-1.368949
H	1.414684	0.936217	-0.996018
H	1.007489	2.256534	0.131319
C	0.072119	0.381468	1.755295
H	-0.490432	-0.387381	2.299383
H	-0.229392	1.363308	2.138450
H	1.149210	0.228413	1.919165
C	0.055355	-2.179301	0.384946
H	0.837570	-2.114035	1.155003
H	0.236605	-3.052389	-0.252230
H	-0.898087	-2.322983	0.917742
C	0.213142	-0.875583	-1.735914
H	1.219632	0.031116	-1.437454
H	-0.237009	-0.054743	-2.310716
H	0.457459	-1.781187	-2.296468

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	1.307452
O2	O3	1.434574
O3	C4	1.411863
C4	C5	1.490685
C4	C10	1.505919
C4	C6	1.539385
C5	C14	1.471725
C5	C18	1.362750
C6	H9	1.092561
C6	H8	1.326804
C6	H7	1.093853
C10	H13	1.100184
C10	H11	1.097097
C10	H12	1.096233
C14	H15	1.099595
C14	H16	1.095960
C14	H17	1.101620
C18	H19	1.387156
C18	H21	1.092718
C18	H20	1.098550

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208852.1203521711	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20885212035217E6	Eh
Nuclear Repulsion	NaN

Report data

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