/CRN_T f58

Title:	/CRN_T f58
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334878
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 f58
O	-2.936602	0.702692	0.365455
O	-1.013981	-0.435809	1.723342
O	-0.459042	-1.335157	0.824162
C	0.319127	-0.748002	-0.275158
C	0.493962	0.722818	-0.156452
C	-1.005678	-1.300062	-0.510890
H	-2.303684	0.296443	1.021341
H	-1.867591	-0.611395	-0.557945
H	-1.105935	-2.305783	-0.927772
C	1.531155	-1.561337	-0.569622
H	1.878217	-1.336274	-1.586878
H	1.306062	-2.632807	-0.501500
H	2.339616	-1.328509	0.134351
C	1.348680	1.181458	0.969954
H	0.901318	0.799370	1.899115
H	1.394718	2.276506	1.007907
H	2.375748	0.797914	0.883599
C	-0.052804	1.516689	-1.063200
H	-2.569956	1.580711	0.219033
H	-0.688004	1.123834	-1.861157
H	0.114673	2.596701	-1.037687

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	H7	0.997903
O1	H19	0.962697
O2	O3	1.387555
O3	C6	1.443055
O3	C4	1.469287
C4	C5	1.485924
C4	C10	1.489038
C4	C6	1.454458
C5	C14	1.486500
C5	C18	1.323396
C6	H9	1.093306
C6	H8	1.104251
C10	H12	1.096975
C10	H11	1.098142
C10	H13	1.096994
C14	H16	1.096672
C14	H17	1.099742
C14	H15	1.099756
C18	H21	1.093218
C18	H20	1.092955

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209348.0112431673	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20934801124317E6	Eh
Nuclear Repulsion	NaN

Report data

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