/CRN_T c632

Title:	/CRN_T c632
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334984
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 c632
O	-0.176387	0.888866	0.066359
O	-0.042808	0.855866	-2.160022
C	-0.535543	1.264241	-1.138255
C	-0.907586	-1.848932	0.909896
H	-0.590148	-1.990176	1.952064
H	-1.365276	-2.789746	0.577386
H	-1.688868	-1.075703	0.898891
C	-1.629620	2.268774	-1.101929
H	-1.288850	3.153765	-0.549572
H	-2.492749	1.858122	-0.563157
H	-1.910669	2.543578	-2.122852
O	2.055307	-0.519744	-1.606918
O	1.978488	0.147544	-0.405906
C	0.832364	-0.120911	0.309206
C	1.209870	0.095746	1.743833
H	1.764534	1.039659	1.816458
H	1.857490	-0.722073	2.082487
H	0.318458	0.155087	2.378120
C	0.241849	-1.477082	0.009257
H	1.063914	-2.203025	0.081636
H	-0.069725	-1.487779	-1.042600
H	1.375956	-0.036074	-2.134384

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	C3	1.311867
O1	C14	1.447827
O2	C3	1.205638
C3	C8	1.485736
C4	H7	1.099275
C4	H5	1.098558
C4	H6	1.097804
C4	C19	1.506859
C8	H9	1.097466
C8	H10	1.097225
C8	H11	1.093979
O12	H22	0.986750
O12	O13	1.376083
O13	C14	1.377336
C14	C19	1.509264
C14	C15	1.499201
C15	H16	1.097223
C15	H18	1.095653
C15	H17	1.096780
C19	H20	1.099100
C19	H21	1.097085

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406937.6846025516	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40693768460255E6	Eh
Nuclear Repulsion	NaN

Report data

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