/CRN_T ts87

Title:	/CRN_T ts87
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335280
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 ts87
O	-3.336586	-1.143748	-1.135463
O	-3.987837	-0.394632	-0.382616
O	-3.223652	0.140240	0.445198
C	0.878942	-0.718043	0.223214
C	0.589527	0.727585	0.359141
C	-0.100658	-1.613587	0.209446
H	-2.315280	-0.027188	-1.364865
H	-1.150837	-1.315791	0.263411
H	0.118192	-2.681714	0.125062
C	2.313071	-1.108086	0.090060
H	2.911051	-0.703506	0.920500
H	2.748198	-0.716894	-0.841482
H	2.425815	-2.199338	0.081991
C	1.355019	1.655353	-0.523800
H	2.429444	1.629365	-0.289692
H	1.009688	2.690083	-0.406120
H	1.249839	1.370763	-1.581655
C	-0.301761	1.168346	1.238996
H	-0.826257	0.479507	1.905420
H	-2.257912	0.526685	-0.665062
H	-0.528007	2.234602	1.328315

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	1.245826
O2	O3	1.247134
C4	C5	1.480566
C4	C10	1.492176
C4	C6	1.327329
C5	C14	1.492085
C5	C18	1.327709
C6	H9	1.093577
C6	H8	1.092919
C10	H11	1.100407
C10	H12	1.100063
C10	H13	1.097089
C14	H16	1.097164
C14	H17	1.100505
C14	H15	1.099942
C18	H21	1.093648
C18	H19	1.092573

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208883.21790258	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20888321790258E6	Eh
Nuclear Repulsion	NaN

Report data

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