/CRN_T ts797

Title:	/CRN_T ts797
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334848
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 ts797
C	-0.071835	-0.200793	0.860987
C	0.052623	0.122165	-0.723789
C	0.623796	0.981904	0.625234
H	1.715527	0.980296	0.560966
H	0.165015	1.983756	0.728248
C	-1.456126	-0.070505	1.397225
H	-2.130067	-0.851407	1.019704
H	-1.935734	0.916726	1.256896
H	-1.379152	-0.231616	2.482772
C	-1.213460	0.582996	-1.378528
H	-1.552332	1.549373	-0.983709
H	-2.026485	-0.136998	-1.215422
H	-1.067224	0.688271	-2.461169
C	1.094333	-0.286261	-1.468730
H	1.035672	-0.277982	-2.560629
H	2.000219	-0.642569	-0.963884
O	2.372524	-1.468019	0.949000
H	1.404478	-1.218966	1.059700
H	2.368227	-2.420370	0.815131

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	C2	1.622130
C1	C6	1.490231
C1	C3	1.392212
C2	C14	1.344213
C2	C3	1.698603
C2	C10	1.498003
C3	H5	1.106706
C3	H4	1.093622
C6	H8	1.106500
C6	H7	1.098421
C6	H9	1.100134
C10	H11	1.097543
C10	H13	1.097534
C10	H12	1.098183
C14	H15	1.093505
C14	H16	1.096564
O17	H18	1.005682
O17	H19	0.961723

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-814948.3690112932	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-814948.36901129	Eh
Nuclear Repulsion	NaN

Report data

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