/CRN_T ts167

Title:	/CRN_T ts167
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335235
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 ts167
O	-2.759836	-1.668485	1.329330
O	-3.281542	-0.523120	0.896830
O	-1.460228	-0.062014	0.085388
C	0.863136	0.695582	0.015123
C	-0.067438	-0.118196	-0.540924
C	2.044982	1.166077	-0.744534
H	2.151852	0.679600	-1.720557
H	2.966556	0.991403	-0.168091
H	1.984934	2.254551	-0.909877
C	0.727622	1.168470	1.412598
H	-0.289645	1.012664	1.791956
H	0.949358	2.244330	1.470735
H	1.451808	0.664407	2.074547
C	-0.851066	-1.176007	0.444986
H	-0.376206	-1.250442	1.430040
H	-0.998629	-2.093898	-0.134123
H	-2.586911	-1.538316	2.275692
C	-0.099022	-0.531617	-1.972402
H	-0.040527	0.339817	-2.637772
H	-1.051078	-1.036278	-2.177895
H	0.721879	-1.218528	-2.221048

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	H17	0.970798
O1	O2	1.330825
O3	C5	1.528164
O3	C14	1.319610
C4	C5	1.355504
C4	C10	1.481528
C4	C6	1.481621
C5	C18	1.490316
C5	C14	1.644706
C6	H8	1.100953
C6	H9	1.102597
C6	H7	1.095766
C10	H12	1.100010
C10	H13	1.103042
C10	H11	1.096823
C14	H16	1.095292
C14	H15	1.096067
C18	H20	1.096960
C18	H21	1.098885
C18	H19	1.097970

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209101.2333664962	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.2091012333665E6	Eh
Nuclear Repulsion	NaN

Report data

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