/CRN_T f794

Title:	/CRN_T f794
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335276
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

19
/CRN_T f794
C	-0.848189	-0.821848	0.105811
C	-2.269561	-0.752588	0.291894
C	0.339305	-0.913409	-0.058607
H	1.414904	-0.973069	-0.209574
H	3.465558	-0.219064	-1.346920
C	2.497629	2.306067	-0.130236
H	2.173270	3.350355	-0.055978
H	1.876617	1.786205	-0.868781
H	3.552337	2.285660	-0.431993
C	-3.028136	-2.008154	0.021613
H	-2.678292	-2.817688	0.677688
H	-2.867740	-2.340668	-1.013699
H	-4.103487	-1.862417	0.183187
C	-2.846526	0.377744	0.683673
H	-3.928684	0.431638	0.826442
H	-2.258246	1.277592	0.873308
O	3.407137	-0.752914	-0.547018
H	3.730835	-0.175911	0.153380
H	2.371271	1.822470	0.845810

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C3	1.202313
C1	C2	1.435174
C2	C14	1.328168
C2	C10	1.491622
C3	H4	1.087779
H5	O17	0.963458
C6	H8	1.096066
C6	H7	1.096020
C6	H9	1.097216
C6	H19	1.096586
C10	H13	1.097144
C10	H12	1.099165
C10	H11	1.099168
C14	H15	1.092865
C14	H16	1.091678
O17	H18	0.963468

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-815152.2817004159	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-815152.28170042	Eh
Nuclear Repulsion	NaN

Report data

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