/CRN_T ts306

Title:	/CRN_T ts306
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335191
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 ts306
O	-2.304240	-2.292239	-0.000392
O	-2.695519	-1.062113	-0.435538
O	-1.577501	-0.392864	-0.857586
C	1.239452	1.050735	-0.956996
C	0.743697	-0.019731	-0.416692
C	1.150934	2.442574	-0.522526
H	2.122911	2.704427	-0.073556
H	0.381956	2.673315	0.244903
H	1.026339	3.139275	-1.364469
C	-1.014900	0.306480	0.205653
H	-1.028838	1.386555	0.028481
H	-1.657769	0.064814	1.063398
H	-2.273523	-2.822320	-0.814362
C	0.927726	-1.471816	-0.668682
H	0.072072	-2.068790	-0.330335
H	1.832543	-1.841335	-0.161975
H	1.057409	-1.617824	-1.747663
C	0.414711	-0.022217	1.432424
H	1.504324	-0.096675	1.530667
H	-0.024393	-0.930538	1.858381
H	0.102608	0.870288	1.986864

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	H13	0.971842
O1	O2	1.362227
O2	O3	1.369665
O3	C10	1.391431
C4	C5	1.297536
C4	C6	1.460758
C5	C14	1.485232
C6	H8	1.110638
C6	H7	1.102217
C6	H9	1.099902
C10	H12	1.098822
C10	H11	1.094599
C14	H16	1.100904
C14	H17	1.096511
C14	H15	1.096814
C18	H19	1.096564
C18	H21	1.096073
C18	H20	1.095124

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208719.9726006694	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20871997260067E6	Eh
Nuclear Repulsion	NaN

Report data

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