/CRN_T c520

Title:	/CRN_T c520
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334792
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O4
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

22
/CRN_T c520
O	-2.044288	1.980396	-0.323460
O	-0.775884	1.656579	-0.353775
C	-0.449192	0.457382	-0.238824
C	-1.510430	-0.537194	-0.048820
H	0.092647	-0.785700	-2.875711
H	-2.286453	-0.255524	-0.780889
H	-1.129383	-1.540060	-0.268548
C	-2.115084	-0.429653	1.338855
H	-2.441736	0.605395	1.505198
H	-1.397922	-0.720901	2.118357
H	-2.990524	-1.085769	1.423862
O	0.599672	-1.158146	-2.139854
O	1.331660	-0.066164	-1.710963
C	1.031220	0.185470	-0.355112
C	1.846218	1.410506	-0.038402
H	1.534846	2.256339	-0.661250
H	2.901666	1.187319	-0.238100
H	1.732269	1.688586	1.016755
C	1.432976	-0.990285	0.498650
H	2.523010	-1.109011	0.450870
H	0.971385	-1.915509	0.134300
H	1.143326	-0.834057	1.546861

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	1.309437
O2	C3	1.248205
C3	C4	1.466803
C3	C14	1.509661
C4	C8	1.517502
C4	H7	1.095088
C4	H6	1.103392
H5	O12	0.968130
C8	H9	1.098043
C8	H10	1.098531
C8	H11	1.097319
O12	O13	1.382815
O13	C14	1.411353
C14	C15	1.505071
C14	C19	1.507553
C15	H18	1.097119
C15	H17	1.097115
C15	H16	1.095594
C19	H20	1.097521
C19	H22	1.098659
C19	H21	1.096292

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406480.091677302	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.4064800916773E6	Eh
Nuclear Repulsion	NaN

Report data

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