/CRN_T ts31

Title:	/CRN_T ts31
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334773
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 ts31
O	-0.881548	-0.217736	-1.591782
O	-2.114469	-1.071346	-0.145522
O	-1.935535	0.087361	0.559889
C	-0.570838	0.244712	0.684389
C	-0.083082	-0.412360	-0.606786
C	-0.292563	1.721058	0.768195
H	0.775097	1.940683	0.913038
H	-0.846776	2.122106	1.626797
H	-0.667604	2.230000	-0.128559
C	-0.078023	-0.507248	1.898071
H	-0.481303	-1.526794	1.863109
H	-0.470820	-0.015575	2.797048
H	1.017953	-0.537764	1.970667
C	0.806388	-1.603822	-0.617439
H	0.251842	-2.401552	-0.108648
H	1.751105	-1.428382	-0.088519
H	0.995656	-1.927167	-1.647136
C	0.538844	0.668101	-1.928565
H	-0.013116	1.526244	-2.319912
H	1.024234	0.069588	-2.701588
H	1.274559	1.039893	-1.196746

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	C5	1.282826
O2	O3	1.368292
O3	C4	1.379368
C4	C10	1.510408
C4	C6	1.504679
C4	C5	1.528655
C5	C14	1.486893
C6	H8	1.097810
C6	H9	1.097199
C6	H7	1.099597
C10	H13	1.098801
C10	H12	1.097357
C10	H11	1.096965
C14	H15	1.096705
C14	H17	1.095741
C14	H16	1.096826
C18	H20	1.091506
C18	H21	1.102299
C18	H19	1.092805
C18	O1	1.707526

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209116.1849061653	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20911618490617E6	Eh
Nuclear Repulsion	NaN

Report data

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