/CRN_T c328

Title:	/CRN_T c328
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335180
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 c328
O	-1.116313	-1.544884	0.525685
O	-1.529458	-0.050435	-1.150179
O	-1.960439	1.062431	-0.415600
C	0.126672	0.432887	0.351474
C	-0.544332	-0.702327	-0.414336
C	0.966816	1.284361	-0.573735
H	0.386937	1.592746	-1.454730
H	1.864483	0.748420	-0.912531
H	1.302204	2.189352	-0.047783
C	0.909371	-0.028894	1.551637
H	0.298283	-0.678307	2.189808
H	1.253289	0.832417	2.142434
H	1.801384	-0.592734	1.242278
C	-1.146490	1.158806	0.719924
H	-0.989368	2.228406	0.919288
H	-1.626725	0.678695	1.588983
H	-1.750560	-2.109037	0.067723
C	0.288510	-1.471353	-1.397969
H	1.103101	-1.983274	-0.870066
H	0.700270	-0.817674	-2.174185
H	-0.337635	-2.229605	-1.888120

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	C5	1.385894
O1	H17	0.964503
O2	C5	1.391726
O2	O3	1.401364
O3	C14	1.400434
C4	C14	1.511178
C4	C5	1.524934
C4	C10	1.505407
C4	C6	1.512237
C5	C18	1.500853
C6	H8	1.099010
C6	H9	1.099145
C6	H7	1.098868
C10	H13	1.099684
C10	H11	1.096553
C10	H12	1.099626
C14	H15	1.099308
C14	H16	1.102904
C18	H19	1.097408
C18	H20	1.095150
C18	H21	1.098750

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209646.155204954	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20964615520495E6	Eh
Nuclear Repulsion	NaN

Report data

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