/CRN_T f792

Title:	/CRN_T f792
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334614
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 f792
C	0.092849	-0.004354	1.319178
C	-0.354288	1.283186	0.764195
C	-0.100908	-0.402462	2.566946
H	-0.643790	0.220517	3.284360
H	0.266074	-1.369723	2.919627
C	0.512909	-2.197482	-2.218842
H	0.713929	-2.346312	-3.293959
H	-0.558250	-1.981298	-2.110204
H	0.715905	-3.146376	-1.692380
C	-0.863538	1.226073	-0.635744
H	-1.784777	0.625094	-0.684435
H	-0.123279	0.728303	-1.280724
H	-1.082307	2.225702	-1.032096
C	-0.280352	2.410647	1.460892
H	-0.623852	3.358943	1.038658
H	0.138566	2.425426	2.470054
O	1.215867	-1.124615	-1.685110
H	0.598376	-0.661905	0.599931
H	2.160867	-1.269363	-1.790347

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	1.323992
C1	H18	1.097838
C1	C2	1.471631
C2	C10	1.490780
C2	C14	1.327412
C3	H5	1.093003
C3	H4	1.094306
C6	H9	1.103979
C6	H7	1.103828
C6	O17	1.389268
C6	H8	1.098144
C10	H13	1.097366
C10	H11	1.101012
C10	H12	1.100799
C14	H15	1.093407
C14	H16	1.092758
O17	H19	0.961796

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-815200.8032089946	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-815200.80320899	Eh
Nuclear Repulsion	NaN

Report data

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