/CRN_T ts230

Title:	/CRN_T ts230
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335132
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 ts230
O	-2.880664	1.008106	1.104870
O	-3.640869	0.474838	0.324507
O	-4.043540	-0.634364	0.590932
C	0.431778	-0.819620	0.700350
C	0.733173	0.382967	0.082795
C	-0.843784	-1.501811	0.335681
H	-1.605840	-1.136163	1.041970
H	-0.783352	-2.588313	0.496628
H	-1.239758	-1.335524	-0.686520
C	1.632595	-0.994942	-0.498773
H	1.660382	-0.542816	-1.511847
H	1.270208	-2.013308	-0.682763
H	2.638771	-1.018270	-0.074138
C	1.806691	1.259542	0.656556
H	2.382074	0.707176	1.409189
H	1.315661	2.104321	1.161588
H	2.471429	1.676157	-0.115812
C	-0.145519	1.096281	-0.905814
H	-0.688337	0.402959	-1.560079
H	0.421479	1.801199	-1.529207
H	-0.892578	1.671584	-0.340114

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	1.212951
O2	O3	1.209733
C4	C5	1.385073
C4	C10	1.706046
C4	C6	1.491787
C5	C14	1.500009
C5	C10	1.745226
C5	C18	1.502752
C6	H8	1.100019
C6	H9	1.108756
C6	H7	1.101487
C10	H13	1.092360
C10	H11	1.109734
C10	H12	1.096470
C14	H16	1.099918
C14	H17	1.100908
C14	H15	1.096645
C18	H20	1.098642
C18	H19	1.097000
C18	H21	1.099585

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208797.3122367563	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20879731223676E6	Eh
Nuclear Repulsion	NaN

Report data

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