/CRN_T c192

Title:	/CRN_T c192
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334960
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H10O2
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

18
/CRN_T c192
O	-1.688009	1.253976	-1.712552
O	-1.478727	0.386649	-0.671431
C	-0.148618	0.519765	0.052765
C	0.322325	-0.829389	0.448753
C	0.760041	1.434197	-0.665794
H	1.684320	0.936878	-0.979041
H	1.002297	2.323552	-0.072925
H	0.141299	1.735943	-1.543560
C	-1.399303	1.025281	0.598742
H	-1.613774	2.091274	0.488440
H	-1.924469	0.479884	1.387370
C	0.385880	-1.165357	1.727492
H	0.078432	-0.473798	2.516530
H	0.761051	-2.143925	2.036949
C	0.708212	-1.723099	-0.675688
H	1.536344	-1.297903	-1.260401
H	-0.141044	-1.842530	-1.363766
H	1.013744	-2.711398	-0.311881

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	O2	1.371127
O2	C3	1.520319
O2	C9	1.423902
C3	C4	1.482839
C3	C9	1.455283
C3	C5	1.475864
C4	C12	1.323665
C4	C15	1.487277
C5	H7	1.095962
C5	H6	1.095327
C5	H8	1.115511
C9	H10	1.092935
C9	H11	1.093248
C12	H14	1.092754
C12	H13	1.093325
C15	H18	1.096558
C15	H16	1.099310
C15	H17	1.099523

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1008884.7501701531	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.00888475017015E6	Eh
Nuclear Repulsion	NaN

Report data

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