/CRN_T ts190

Title:	/CRN_T ts190
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335101
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 ts190
O	-1.611918	-1.718426	-0.763092
O	-1.680187	-0.453307	-0.387706
O	-2.808914	0.085312	-1.010519
C	0.211344	1.063930	0.507904
C	0.843586	-0.073772	0.774951
C	-0.311168	2.255263	0.554529
H	-0.073141	2.917538	1.392579
H	-3.107469	-0.752983	-1.424035
H	-1.000025	2.626080	-0.208496
C	-0.185613	0.274512	-1.544263
H	-0.177374	-0.815438	-1.700462
H	0.766529	0.804655	-1.648668
H	-1.040972	0.789870	-1.996536
C	0.194051	-1.149973	1.564320
H	-0.346959	-1.827760	0.874097
H	-0.551704	-0.743533	2.257851
H	0.948665	-1.723968	2.118964
C	2.211353	-0.327945	0.248882
H	2.592591	0.499547	-0.361789
H	2.226416	-1.256571	-0.341971
H	2.900911	-0.473034	1.093462

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	1.321401
O2	O3	1.397151
O3	H8	0.981259
C4	C5	1.328688
C4	C6	1.301717
C5	C18	1.487325
C5	C14	1.484320
C6	H9	1.092811
C6	H7	1.094346
C10	H11	1.101116
C10	H13	1.096259
C10	H12	1.094772
C14	H17	1.098427
C14	H15	1.108376
C14	H16	1.096508
C18	H21	1.099935
C18	H20	1.100764
C18	H19	1.096815

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208800.912860366	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20880091286037E6	Eh
Nuclear Repulsion	NaN

Report data

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