/CRN_T f91

Title:	/CRN_T f91
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334811
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

21
/CRN_T f91
O	-3.314694	-1.309433	-0.552615
O	-2.698815	-0.193651	0.046739
O	-2.213190	-0.600837	1.247794
C	1.053353	0.322355	0.276421
C	0.148987	-0.233030	-0.721844
C	2.414117	0.729724	-0.209950
H	2.759595	0.089074	-1.033056
H	3.145747	0.661917	0.608239
H	2.404509	1.768178	-0.571025
C	0.483623	1.156044	1.387166
H	-0.520488	0.797948	1.657594
H	0.418394	2.211677	1.084678
H	1.132736	1.098367	2.273127
C	0.714076	-1.152304	0.250727
H	0.017582	-1.512371	1.014096
H	1.475333	-1.860841	-0.091013
H	-1.867565	-0.063149	-0.545074
C	-0.607272	-0.047191	-1.791546
H	-0.710772	0.944436	-2.243962
H	-3.140733	-1.914978	0.203713
H	-1.094524	-0.891936	-2.290211

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	1.408369
O1	H20	0.984367
O2	H17	1.028712
O2	O3	1.358000
C4	C5	1.457005
C4	C6	1.501394
C4	C14	1.513403
C4	C10	1.501128
C5	C14	1.452681
C5	C18	1.323150
C6	H9	1.099479
C6	H7	1.098767
C6	H8	1.099689
C10	H13	1.099819
C10	H12	1.100052
C10	H11	1.099820
C14	H16	1.094680
C14	H15	1.094296
C18	H19	1.094859
C18	H21	1.095297

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209039.4656652983	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.2090394656653E6	Eh
Nuclear Repulsion	NaN

Report data

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