/CRN_T ts140

Title:	/CRN_T ts140
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334982
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 ts140
O	-1.664367	1.122688	0.642517
O	-1.238292	1.875872	-0.449549
O	-1.771595	1.496929	-1.668152
C	0.413351	0.424389	0.337287
C	0.096422	-0.806208	-0.245889
C	0.158706	1.696662	-0.441402
H	0.487678	1.686680	-1.486503
H	1.360713	-0.206335	-0.250888
H	0.601183	2.546162	0.095215
C	0.849876	0.608336	1.752567
H	1.057611	-0.322398	2.287861
H	0.001288	1.119360	2.225427
H	1.735008	1.256287	1.807038
C	0.071574	-2.041180	0.565067
H	0.713072	-2.023444	1.450264
H	0.283801	-2.928181	-0.042078
H	-0.974185	-2.102739	0.910452
C	-0.437960	-0.885395	-1.609577
H	0.241739	-0.448897	-2.352730
H	-1.314692	-0.151413	-1.635102
H	-0.670931	-1.917175	-1.891825

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	1.393353
O2	C6	1.408469
O2	O3	1.383114
C4	C6	1.513235
C4	C10	1.492450
C4	H8	1.281115
C4	C5	1.398179
C5	C14	1.477641
C5	C18	1.466792
C5	H8	1.399394
C6	H9	1.097904
C6	H7	1.095699
C10	H13	1.098301
C10	H11	1.093600
C10	H12	1.097654
C14	H17	1.103038
C14	H16	1.095644
C14	H15	1.093348
C18	H20	1.143696
C18	H21	1.094764
C18	H19	1.097633

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208904.9945344424	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20890499453444E6	Eh
Nuclear Repulsion	NaN

Report data

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