/CRN_T f805

Title:	/CRN_T f805
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334844
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 f805
C	-0.799046	-0.943852	-0.021430
C	-0.653949	0.434074	-0.412042
C	-1.648266	-0.729042	1.173982
H	-2.649154	-0.292656	1.076805
H	-1.566552	-1.502680	1.946212
C	-0.083518	-2.154801	-0.482131
H	0.918632	-1.881134	-0.839039
H	-0.633428	-2.659940	-1.287940
H	0.027051	-2.868149	0.346114
C	-0.473293	1.294665	-1.399028
H	-0.642337	0.997639	-2.436343
H	-0.198331	2.332019	-1.195684
H	1.030916	3.562785	1.269424
C	-0.451054	0.122228	0.977559
H	0.480714	3.028605	1.236953
H	0.437514	0.234876	1.597244
O	2.342235	-0.045586	-0.481324
H	2.948456	0.632880	-0.169588
H	1.613410	0.438069	-0.899746

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	1.482001
C1	C2	1.439552
C1	C14	1.501866
C1	C6	1.480075
C2	C14	1.438543
C2	C10	1.321890
C3	H4	1.096200
C3	H5	1.096144
C3	C14	1.482080
C6	H7	1.098445
C6	H9	1.098672
C6	H8	1.098588
C10	H12	1.092272
C10	H11	1.092164
C14	H16	1.089152
O17	H18	0.961770
O17	H19	0.969632

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-814995.993496717	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-814995.99349672	Eh
Nuclear Repulsion	NaN

Report data

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