/CRN_T c25

Title:	/CRN_T c25
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334658
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H10O
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

17
/CRN_T c25
O	-2.033111	-2.281653	0.330479
C	-0.281271	-0.715850	0.122181
C	0.053258	0.567354	-0.079367
C	-1.687922	-1.143572	0.171197
H	-2.457868	-0.348989	0.056975
C	0.717053	-1.808647	0.307122
H	1.326914	-1.658843	1.209891
H	1.401508	-1.889964	-0.548676
H	0.182534	-2.760711	0.413103
C	1.482594	0.981684	-0.135696
H	2.149535	0.278457	0.375395
H	1.621114	1.979631	0.303407
H	1.809352	1.048951	-1.185901
C	-0.898344	1.694992	-0.292179
H	-1.944058	1.399759	-0.414261
H	-0.602226	2.261104	-1.187790
H	-0.839062	2.396295	0.554119

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C4	1.199898
C2	C3	1.341321
C2	C4	1.471059
C2	C6	1.491663
C3	C10	1.489242
C3	C14	1.490773
C4	H5	1.112307
C6	H9	1.096982
C6	H8	1.098855
C6	H7	1.099711
C10	H11	1.095698
C10	H12	1.099044
C10	H13	1.101919
C14	H15	1.093428
C14	H17	1.100709
C14	H16	1.100131

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-812138.6522532278	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-812138.65225323	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License