/CRN_T f361

Title:	/CRN_T f361
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334610
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 f361
O	1.097131	1.685342	-1.685941
O	-2.525186	-0.460465	-0.007360
O	-2.239881	-0.706100	1.366497
C	-1.337630	-0.064306	0.554142
C	-0.117684	-0.842462	0.146041
C	-1.190079	1.397712	0.789341
H	-0.656355	1.863877	-0.049573
H	-0.615469	1.576612	1.707265
H	-2.187747	1.837165	0.901961
C	1.009917	-0.628538	1.131454
H	1.881960	-1.233650	0.848208
H	0.711917	-0.934027	2.146114
H	1.334789	0.420103	1.166534
C	-0.434786	-2.305660	-0.035228
H	-0.719712	-2.759266	0.923854
H	0.439196	-2.842492	-0.427918
H	-1.273232	-2.444301	-0.728853
C	1.933561	2.133606	-2.406074
H	1.999471	3.223848	-2.626822
H	2.696941	1.487701	-2.896942
H	0.192878	-0.404697	-0.816700

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	C18	1.191280
O2	C4	1.372048
O2	O3	1.424507
O3	C4	1.373273
C4	C5	1.503443
C4	C6	1.488148
C5	H21	1.102251
C5	C10	1.512709
C5	C14	1.508097
C6	H9	1.095967
C6	H7	1.098157
C6	H8	1.097618
C10	H13	1.098372
C10	H11	1.098566
C10	H12	1.100755
C14	H17	1.096964
C14	H15	1.098535
C14	H16	1.098290
C18	H20	1.113954
C18	H19	1.114316

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209506.0865222542	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20950608652225E6	Eh
Nuclear Repulsion	NaN

Report data

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