/CRN_T ts809

Title:	/CRN_T ts809
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334834
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 ts809
C	0.027108	-0.828672	0.503842
C	-0.369869	0.476374	-0.054797
C	-0.877446	-1.572016	1.248497
H	-1.688169	-1.114329	1.805442
H	-0.651365	-2.621910	1.461552
C	1.297383	-1.245713	0.245037
H	-2.624298	-0.676245	0.340378
H	2.016250	-0.553712	-0.207070
H	1.645108	-2.228925	0.577666
C	-1.040621	1.352039	0.783050
H	-0.919338	1.285812	1.866576
H	-2.500463	0.119652	0.476061
H	-1.524132	2.246473	0.382115
C	-0.171699	0.589196	-1.399688
H	-0.338321	1.538396	-1.918200
H	0.034679	-0.295256	-2.004497
O	2.849024	1.252622	-1.101139
H	2.946864	0.919253	-1.999479
H	1.889306	1.356961	-1.005348

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	1.361800
C1	C3	1.387548
C1	C2	1.474047
C2	C10	1.385166
C2	C14	1.364086
C3	H5	1.094889
C3	H4	1.084867
C6	H8	1.095462
C6	H9	1.094651
C10	H11	1.092302
C10	H13	1.092952
C14	H15	1.094348
C14	H16	1.091166
O17	H19	0.970114
O17	H18	0.963183

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-814788.2149282175	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-814788.21492822	Eh
Nuclear Repulsion	NaN

Report data

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