/CRN_T f822

Title:	/CRN_T f822
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334914
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 f822
C	-0.786973	0.191694	-0.330810
C	-0.650482	-0.095414	-1.578253
C	1.707584	-0.398903	2.431835
H	0.683858	-0.802359	2.533665
H	2.375033	-1.236596	2.162053
C	-1.290132	1.026254	0.764169
H	-1.975917	0.449437	1.401848
H	-1.822451	1.905916	0.381844
H	-0.447798	1.355507	1.390435
C	-0.875630	0.161140	-3.002726
H	-1.435574	1.091176	-3.161959
H	-1.436438	-0.667002	-3.459581
H	0.083113	0.233294	-3.536080
C	-0.021810	-1.052778	-0.632594
H	-0.477586	-2.040692	-0.454503
H	1.080036	-1.089423	-0.538822
O	1.780679	0.658102	1.536770
H	2.020430	-0.033474	3.419293
H	1.490058	0.344121	0.673416

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	1.465824
C1	C2	1.287313
C1	C14	1.491730
C2	C10	1.464799
C2	C14	1.485276
C3	O17	1.386991
C3	H18	1.098401
C3	H5	1.104536
C3	H4	1.105061
C6	H9	1.100065
C6	H7	1.099843
C6	H8	1.096969
C10	H12	1.099564
C10	H11	1.097206
C10	H13	1.099482
C14	H16	1.106436
C14	H15	1.102462
O17	H19	0.963548

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-815088.2875238154	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-815088.28752382	Eh
Nuclear Repulsion	NaN

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