/CRN_T ts513

Title:	/CRN_T ts513
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335009
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O4
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

22
/CRN_T ts513
O	-0.270604	1.406129	1.049730
O	-0.961019	0.918359	-0.040396
C	-1.025807	-0.411400	-0.023547
C	-1.752336	-0.856587	-1.249391
H	-1.287581	-0.425577	-2.144441
H	-2.788983	-0.503241	-1.190479
H	-1.742865	-1.949897	-1.321456
C	-1.466659	-1.024745	1.262661
H	-2.536450	-0.802361	1.368420
H	-0.923262	-0.579315	2.100054
H	-1.323271	-2.111326	1.254096
O	1.114642	-1.273724	0.912256
O	0.427208	-0.989737	-0.275590
C	1.489510	0.055338	-0.619988
C	1.436266	1.039037	-1.451830
H	0.446316	2.072219	0.615193
H	0.687967	1.150060	-2.236211
H	1.748124	2.063657	-0.790578
C	2.121664	-0.297415	0.665892
H	3.112209	-0.770304	0.614085
H	2.097251	0.533812	1.393195
H	1.397680	2.757015	0.108324

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	1.379481
O1	H16	1.070734
O2	C3	1.331443
C3	O13	1.584062
C3	C4	1.492893
C3	C8	1.491601
C4	H7	1.095723
C4	H5	1.096760
C4	H6	1.096796
C8	H10	1.093122
C8	H11	1.096035
C8	H9	1.097767
O12	O13	1.401496
O12	C19	1.424066
O13	C14	1.529470
C14	C15	1.289364
C14	C19	1.475649
C15	H18	1.258712
C15	H17	1.089739
C19	H21	1.104764
C19	H20	1.098857

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1405973.6470136847	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40597364701368E6	Eh
Nuclear Repulsion	NaN

Report data

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