/CRN_T f824

Title:	/CRN_T f824
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335239
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 f824
C	0.630178	0.284781	0.054736
C	-0.789471	-0.092234	-0.023589
C	0.860333	-0.861455	1.020549
H	1.519343	-1.649080	0.626110
H	1.180985	-0.564395	2.030530
C	1.391738	1.219203	-0.488530
H	2.457028	1.287286	-0.254226
H	0.972476	1.957083	-1.177966
H	0.205892	-2.089892	-1.440681
C	-1.917158	0.477235	-0.782867
H	-1.722668	0.424646	-1.864300
H	-2.058383	1.537699	-0.528926
H	-2.852635	-0.056339	-0.573132
C	-0.613961	-1.104793	0.834254
H	-1.295142	-1.846472	1.259686
H	-0.017125	2.038374	2.135724
O	1.077897	-2.063198	-1.849859
H	1.326859	-1.133956	-1.774201
H	-0.356184	2.235508	2.796686

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	C6	1.322217
C1	C3	1.516450
C1	C2	1.470944
C2	C14	1.338646
C2	C10	1.473933
C3	H5	1.100511
C3	H4	1.100104
C3	C14	1.505809
C6	H7	1.092875
C6	H8	1.093422
H9	O17	0.963603
C10	H11	1.100041
C10	H12	1.099552
C10	H13	1.097181
C14	H15	1.093200
O17	H18	0.964985

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-815100.1817629517	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-815100.18176295	Eh
Nuclear Repulsion	NaN

Report data

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