/CRN_T ts55

Title:	/CRN_T ts55
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335269
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 ts55
O	-2.820855	-2.099880	1.485392
O	-3.111208	-1.375300	0.559764
O	-3.027082	-0.178492	0.726666
C	0.278500	0.408038	0.534700
C	1.112516	0.179372	-0.578909
C	-0.497822	1.680594	0.623400
H	0.177079	2.547082	0.680137
H	-1.137610	1.694122	1.513764
H	-1.141484	1.831200	-0.256417
C	-0.018461	-0.650250	1.358049
H	-0.349881	-1.737940	0.164399
H	-0.810278	-0.546763	2.107056
H	0.725152	-1.417648	1.583952
C	1.591686	-1.090195	-0.787963
H	0.181896	-1.869650	-0.549449
H	1.884881	-1.728556	0.048351
H	2.082241	-1.330650	-1.736573
C	1.200493	1.209534	-1.656213
H	1.660172	2.134430	-1.278074
H	0.208783	1.484818	-2.045916
H	1.811282	0.856133	-2.496114

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	1.210830
O2	O3	1.211315
C4	C5	1.409962
C4	C6	1.493298
C4	C10	1.373341
C5	C14	1.372993
C5	C18	1.493170
C6	H7	1.099778
C6	H9	1.100482
C6	H8	1.096476
C10	H12	1.094849
C10	H13	1.092196
C14	H17	1.094680
C14	H16	1.092194
C18	H19	1.099875
C18	H21	1.096991
C18	H20	1.100518

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208838.240817263	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20883824081726E6	Eh
Nuclear Repulsion	NaN

Report data

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