/CRN_T ts277

Title:	/CRN_T ts277
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334879
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 ts277
O	-1.721925	-1.632692	1.782241
O	-2.600607	-2.247341	1.219219
O	-3.202666	-1.693854	0.325377
C	0.337678	1.117245	-0.015463
C	0.706775	-0.169879	-0.467061
C	1.532214	1.860303	0.020802
H	1.720663	2.642592	0.775038
H	1.955197	2.123214	-0.955669
H	1.944640	0.595825	-0.465974
C	-1.031852	1.600028	0.277421
H	-1.690800	0.795155	0.629191
H	-1.486553	2.043959	-0.622739
H	-0.993081	2.399853	1.031030
C	-0.210283	-0.910406	-1.395102
H	-0.571652	-0.279149	-2.218418
H	-1.097825	-1.271849	-0.846294
H	0.283950	-1.789434	-1.832296
C	1.405986	-1.106179	0.498517
H	2.004975	-0.559770	1.238096
H	2.062257	-1.818037	-0.024712
H	0.652909	-1.699584	1.046796

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	1.211144
O2	O3	1.211518
C4	C6	1.407255
C4	C5	1.413104
C4	C10	1.481376
C5	C18	1.515881
C5	C14	1.500212
C6	H9	1.416316
C6	H7	1.102888
C6	H8	1.096145
C10	H11	1.098078
C10	H12	1.101869
C10	H13	1.099613
C14	H17	1.099134
C14	H15	1.098601
C14	H16	1.104338
C18	H19	1.097418
C18	H21	1.104475
C18	H20	1.100545

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208764.3639973798	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20876436399738E6	Eh
Nuclear Repulsion	NaN

Report data

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