/CRN_T c154

Title:	/CRN_T c154
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334986
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 c154
O	-1.101137	2.530225	0.314776
O	-0.956165	1.625273	-0.683424
O	-1.257799	2.316987	-1.876719
C	0.686312	0.077088	0.192515
C	0.025995	-1.229214	-0.161315
C	0.414261	1.180879	-0.783710
H	-1.462123	3.161188	-1.407344
H	1.773276	-0.089797	0.075562
H	1.003309	2.086731	-0.586512
C	0.440841	0.477448	1.633986
H	0.812471	-0.294486	2.319896
H	-0.628552	0.643331	1.813171
H	0.948924	1.421600	1.868331
C	0.473350	-2.402118	0.644874
H	1.571435	-2.461182	0.690118
H	0.094220	-3.340709	0.222431
H	0.111636	-2.331552	1.680976
C	-0.888952	-1.359306	-1.111322
H	0.529058	0.844952	-1.820636
H	-1.269768	-0.518403	-1.694249
H	-1.320596	-2.338935	-1.331403

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	1.355123
O2	O3	1.411880
O2	C6	1.444164
O3	H7	0.987287
C4	C10	1.516042
C4	H8	1.105902
C4	C6	1.498460
C4	C5	1.505868
C5	C18	1.325355
C5	C14	1.491902
C6	H9	1.098377
C6	H19	1.096012
C10	H13	1.097492
C10	H11	1.097481
C10	H12	1.096916
C14	H17	1.099693
C14	H15	1.100602
C14	H16	1.096882
C18	H20	1.091761
C18	H21	1.092897

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209163.1573032332	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20916315730323E6	Eh
Nuclear Repulsion	NaN

Report data

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