/CRN_T ts38

Title:	/CRN_T ts38
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334698
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 ts38
O	-1.726331	1.621241	0.154243
O	-1.648700	0.411394	0.533172
O	-1.443255	0.259997	1.797591
C	0.831971	0.228448	0.234712
C	-0.045758	-0.587311	-0.477859
C	1.145433	1.560236	-0.319057
H	1.911268	2.083346	0.265016
H	0.192416	2.133573	-0.262770
H	1.451719	1.527461	-1.371477
C	1.040756	-0.002193	1.602343
H	-0.194773	0.308607	1.918643
H	1.705014	0.684786	2.135374
H	1.059814	-1.028662	1.978022
C	-0.447638	-1.938837	-0.020228
H	-0.400342	-2.059881	1.066219
H	0.197461	-2.696851	-0.491403
H	-1.478941	-2.141339	-0.338455
C	-0.453052	-0.186957	-1.841730
H	-0.994517	0.773911	-1.757831
H	-1.114579	-0.928146	-2.305169
H	0.412034	-0.022822	-2.499353

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	1.270175
O2	O3	1.289916
O3	H11	1.255278
C4	C5	1.394141
C4	C10	1.402570
C4	C6	1.476000
C5	C18	1.478619
C5	C14	1.482415
C6	H8	1.113609
C6	H9	1.096573
C6	H7	1.096033
C10	H12	1.094212
C10	H13	1.093223
C10	H11	1.312698
C14	H17	1.098118
C14	H15	1.094192
C14	H16	1.101247
C18	H20	1.096246
C18	H19	1.106115
C18	H21	1.098992

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209043.9000114216	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20904390001142E6	Eh
Nuclear Repulsion	NaN

Report data

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