/CRN_T ts84

Title:	/CRN_T ts84
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334813
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 ts84
O	-1.077558	0.378050	-1.435510
O	-2.176581	-0.275500	-0.885425
O	-2.076542	-0.111579	0.442367
C	-0.118541	0.339204	0.685564
C	0.055170	-0.112131	-0.750348
C	-0.473084	1.670769	0.928214
H	-0.437758	2.379675	0.097193
H	-0.325849	2.074010	1.932921
H	-1.658375	1.093662	0.756132
C	0.346355	-0.524710	1.792869
H	0.031506	-1.565825	1.670848
H	-0.013528	-0.146346	2.756752
H	1.447524	-0.493963	1.812121
C	0.151150	-1.609426	-0.900104
H	-0.696979	-2.105156	-0.412678
H	1.089199	-1.991091	-0.476079
H	0.126391	-1.856674	-1.969269
C	1.229682	0.585508	-1.387664
H	1.088552	1.672663	-1.379769
H	1.332510	0.252479	-2.428523
H	2.156755	0.346383	-0.849611

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	1.391967
O1	C5	1.411665
O2	O3	1.341607
O3	H9	1.313742
C4	C6	1.399159
C4	C5	1.515164
C4	C10	1.479392
C5	C18	1.507431
C5	C14	1.507823
C6	H8	1.092574
C6	H7	1.092882
C6	H9	1.329503
C10	H11	1.094504
C10	H13	1.101766
C10	H12	1.096242
C14	H16	1.097908
C14	H17	1.097660
C14	H15	1.096656
C18	H19	1.096306
C18	H20	1.097665
C18	H21	1.098246

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209139.9353129915	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20913993531299E6	Eh
Nuclear Repulsion	NaN

Report data

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