/CRN_T c472

Title:	/CRN_T c472
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335095
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 c472
O	-1.015820	1.259498	-2.064197
O	-1.268146	1.539089	-0.735684
C	-1.794095	0.385755	-0.133037
C	-2.182698	0.776346	1.261472
H	-2.773067	1.700699	1.234769
H	-1.288285	0.912617	1.883734
H	-2.783166	-0.017733	1.722169
C	-0.775329	-0.713270	-0.164264
H	-0.431068	-0.892293	-1.191688
H	-2.672130	0.054654	-0.716424
H	-1.119663	-1.640738	0.309480
O	0.373168	-0.933344	1.869230
O	0.341318	-0.291088	0.615298
C	1.594853	-0.235454	-0.010598
C	1.923556	0.938136	-0.510295
H	-0.049010	1.325370	-2.112527
H	2.876608	1.074328	-1.022476
H	1.249740	1.787310	-0.365441
C	2.323865	-1.513107	0.018170
H	1.828480	-2.258977	-0.621180
H	2.283904	-1.878260	1.052370
H	3.356985	-1.379536	-0.318881

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	H16	0.970257
O1	O2	1.380864
O2	C3	1.403561
C3	C4	1.499410
C3	C8	1.498904
C3	H10	1.104950
C4	H5	1.097122
C4	H6	1.098068
C4	H7	1.096979
C8	H11	1.096903
C8	H9	1.098256
C8	O13	1.425783
O12	O13	1.409202
O13	C14	1.402209
C14	C15	1.317215
C14	C19	1.471286
C15	H18	1.093667
C15	H17	1.090498
C19	H21	1.097499
C19	H22	1.094889
C19	H20	1.100226

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406359.9894105687	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40635998941057E6	Eh
Nuclear Repulsion	NaN

Report data

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