/CRN_T ts80

Title:	/CRN_T ts80
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334861
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 ts80
O	-1.646625	-1.045130	-0.445355
O	-2.692933	-0.394081	-0.440939
O	-2.829673	0.319031	0.549900
C	-0.217015	0.739214	-0.510023
C	0.771389	0.301258	-1.246573
C	-0.975861	1.514541	0.258382
H	-1.591438	2.308908	-0.173567
H	-0.877350	1.489811	1.346621
H	-1.027118	-0.981637	2.030645
C	-0.458356	-1.109261	2.959689
H	-0.431329	-2.171244	3.231076
H	-0.934889	-0.541321	3.767768
H	0.566835	-0.748178	2.813192
C	0.837374	-1.005388	-1.959224
H	-0.112825	-1.544822	-1.921409
H	1.620384	-1.636981	-1.513368
H	1.117418	-0.842091	-3.010299
C	1.978878	1.174808	-1.397735
H	1.884667	2.111175	-0.835455
H	2.142444	1.417217	-2.458506
H	2.876023	0.644171	-1.044821

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	1.232333
O2	O3	1.228408
C4	C5	1.308148
C4	C6	1.329446
C5	C18	1.497988
C5	C14	1.489815
C6	H7	1.093862
C6	H8	1.092969
H9	C10	1.096768
C10	H11	1.096444
C10	H12	1.096645
C10	H13	1.096749
C14	H15	1.093296
C14	H17	1.099932
C14	H16	1.100365
C18	H21	1.100451
C18	H20	1.100341
C18	H19	1.096275

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208964.4887282948	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20896448872829E6	Eh
Nuclear Repulsion	NaN

Report data

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