/CRN_T ts29

Title:	/CRN_T ts29
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335199
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 ts29
O	-2.425778	-1.369187	-0.009667
O	-3.234768	-0.597333	-0.652974
O	-2.684200	0.519116	-0.775983
C	0.141920	0.438148	-0.447995
C	0.820248	-0.185297	0.532897
C	0.041035	1.917816	-0.600076
H	0.476918	2.477576	0.233323
H	-1.019905	2.194915	-0.673896
H	0.530203	2.248273	-1.529034
C	-0.624123	-0.316156	-1.430628
H	-0.209268	-1.283776	-1.748387
H	-0.964976	0.256430	-2.295225
H	-1.479682	-1.012732	-0.626351
C	0.841500	-1.668726	0.685396
H	0.030957	-2.188030	0.161650
H	0.770850	-1.939340	1.748729
H	1.795948	-2.080183	0.319514
C	1.631777	0.521576	1.560816
H	1.776134	1.586421	1.353933
H	2.625290	0.055207	1.642392
H	1.159921	0.425281	2.551566

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	1.184254
O1	O2	1.289988
O2	O3	1.250884
C4	C5	1.345720
C4	C10	1.456490
C4	C6	1.490881
C5	C14	1.491399
C5	C18	1.488243
C6	H8	1.099012
C6	H9	1.100659
C6	H7	1.094476
C10	H12	1.091587
C10	H13	1.365307
C10	H11	1.099711
C14	H16	1.099500
C14	H17	1.101879
C14	H15	1.095885
C18	H21	1.101593
C18	H19	1.094319
C18	H20	1.100555

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208999.243427068	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20899924342707E6	Eh
Nuclear Repulsion	NaN

Report data

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