/CRN_E ts1615

Title:	/CRN_E ts1615
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335647
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_E ts1615
O	-1.094813	-1.745138	-0.686904
O	-0.629003	-0.802865	0.121106
C	-1.439573	-0.004392	0.644105
C	-0.913118	1.054131	1.510896
H	0.183608	1.090654	1.510320
H	-1.282189	0.896567	2.535417
H	-1.307428	2.022169	1.171423
C	-2.846017	-0.208659	0.327310
H	-3.090674	-1.258123	0.557158
H	-2.954624	-0.159386	-0.768223
H	-3.498978	0.502801	0.842016
O	2.363635	1.199449	1.141965
O	2.000350	1.203967	-0.191701
C	1.877762	-0.113341	-0.638506
C	1.357383	-0.080783	-2.041909
H	1.954554	0.610736	-2.649514
H	0.313962	0.257545	-2.040867
H	1.382465	-1.082567	-2.485444
C	1.433252	-1.016185	0.373170
H	2.052016	0.277658	1.405330
H	2.896097	-0.627975	-0.593694
H	1.241332	-2.016262	-0.043453

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	1.325796
O2	C3	1.252243
C3	C4	1.465931
C3	C8	1.456079
C4	H5	1.097334
C4	H6	1.100310
C4	H7	1.099009
C8	H9	1.101845
C8	H10	1.102005
C8	H11	1.094283
O12	H20	1.008051
O12	O13	1.382266
O13	C14	1.396411
C14	C15	1.497129
C14	H21	1.141868
C14	C19	1.426957
C15	H17	1.096902
C15	H16	1.097268
C15	H18	1.095866
C19	H22	1.100256

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-499684.3136596304	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-499684.31365963	Eh
Nuclear Repulsion	NaN

Report data

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