/CRN_T c707

Title:	/CRN_T c707
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334841
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C5H10O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

18
/CRN_T c707
O	0.603045	-0.367452	-1.449196
O	-0.444466	0.464200	-1.109369
C	-1.326518	-0.290865	-0.308264
C	-2.109600	0.714232	0.480253
H	-2.553038	1.463550	-0.188258
H	-1.441853	1.225095	1.187411
H	-2.918420	0.225288	1.038667
C	-0.474919	-1.206473	0.559971
H	-0.309167	-2.179108	0.064828
H	-1.990854	-0.893954	-0.953942
H	-0.962873	-1.394610	1.525508
O	0.731425	-0.563860	0.812476
C	1.467566	-0.380359	-0.348718
C	2.263483	0.876290	-0.216521
H	1.568761	1.721377	-0.134763
H	2.908345	1.016408	-1.092538
H	2.880935	0.830344	0.688976
H	2.108148	-1.260105	-0.556519

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	C13	1.399506
O1	O2	1.380002
O2	C3	1.410641
C3	C8	1.522299
C3	H10	1.105422
C3	C4	1.498397
C4	H7	1.097762
C4	H6	1.098608
C4	H5	1.097735
C8	H9	1.103929
C8	H11	1.098069
C8	O12	1.389955
O12	C13	1.387065
C13	H18	1.107917
C13	C14	1.493360
C14	H17	1.096942
C14	H15	1.097040
C14	H16	1.096762

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1106558.5787671579	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.10655857876716E6	Eh
Nuclear Repulsion	NaN

Report data

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