/CRN_T f828

Title:	/CRN_T f828
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334782
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 f828
C	-0.366316	-1.210981	1.114739
C	-0.105625	1.912748	-1.389480
C	-0.290403	-2.047828	0.085460
H	-0.547363	-1.727461	-0.926843
H	0.022885	-3.080455	0.234962
C	-0.057484	-1.571928	2.518897
H	-0.943272	-1.401062	3.146487
H	0.742484	-0.923986	2.903195
H	0.250849	-2.619079	2.606747
C	1.270830	1.785273	-0.851712
H	1.874195	2.668492	-1.106683
H	1.776125	0.891710	-1.241551
H	1.241184	1.711685	0.245134
C	-0.688495	1.058143	-2.217295
H	-0.154648	0.178085	-2.591361
H	-1.710130	1.213187	-2.573572
O	-0.740234	0.071464	1.012709
H	-0.678564	2.786418	-1.053797
H	-0.896017	0.305574	0.083964

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	O17	1.339735
C1	C3	1.328718
C1	C6	1.482335
C2	C10	1.483264
C2	H18	1.097379
C2	C14	1.324902
C3	H4	1.092438
C3	H5	1.089412
C6	H9	1.095131
C6	H8	1.098846
C6	H7	1.098947
C10	H12	1.098067
C10	H13	1.099712
C10	H11	1.099606
C14	H15	1.095180
C14	H16	1.093029
O17	H19	0.970383

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-815241.795439279	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-815241.79543928	Eh
Nuclear Repulsion	NaN

Report data

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