/CRN_T ts176

Title:	/CRN_T ts176
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334870
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 ts176
O	-3.076571	-0.440039	-0.085972
O	-2.448624	-1.090230	0.805894
O	-1.499657	-0.387293	1.252857
C	0.131188	1.011578	-0.204540
C	-0.508001	-0.173252	-0.334844
C	1.587575	1.190673	-0.407297
H	2.063947	0.316365	-0.865844
H	2.080019	1.386189	0.559456
H	1.780720	2.070407	-1.038541
C	-0.661108	2.207077	0.162437
H	-1.701472	1.934563	0.376471
H	-0.639177	2.947268	-0.653273
H	-0.228629	2.699014	1.047485
C	0.104225	-1.506706	-0.588021
H	-1.610252	-0.074112	-0.697226
H	-0.720423	-2.223281	-0.729044
H	0.633904	-1.481206	-1.555023
C	1.005779	-2.000628	0.518450
H	0.454473	-2.017231	1.467781
H	1.882194	-1.353034	0.656989
H	1.369891	-3.016124	0.311803

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	1.269839
O2	O3	1.262709
C4	C6	1.481299
C4	C10	1.480413
C4	C5	1.352540
C5	C14	1.488966
C5	H15	1.164520
C6	H7	1.096181
C6	H9	1.099866
C6	H8	1.102424
C10	H11	1.096554
C10	H12	1.101702
C10	H13	1.101067
C14	C18	1.510310
C14	H17	1.102861
C14	H16	1.101550
C18	H20	1.098488
C18	H19	1.097926
C18	H21	1.098413

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209029.8016519728	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20902980165197E6	Eh
Nuclear Repulsion	NaN

Report data

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