/CRN_T c703

Title:	/CRN_T c703
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334807
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H10O4
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

20
/CRN_T c703
O	-1.338449	-0.494967	-1.179667
O	-1.457663	0.862753	-0.990108
C	-1.120993	1.273829	0.252567
C	-1.374251	2.537156	0.565297
H	-1.854627	3.194654	-0.160300
H	-1.097262	2.931915	1.541819
C	-0.464230	0.320865	1.198341
H	-0.660801	-0.551529	-1.942484
H	-1.015386	-0.630037	1.207750
H	-0.547019	0.757048	2.201114
O	0.816947	-0.574215	-2.514305
O	1.181502	0.030726	-1.367724
C	1.108555	-0.678343	-0.343955
C	1.021083	0.071468	0.917070
H	1.540429	1.033980	0.809821
H	1.468553	-0.500995	1.740468
C	0.991843	-2.130845	-0.449002
H	1.473132	-2.446752	-1.384164
H	-0.074157	-2.386904	-0.544384
H	1.402795	-2.619806	0.441848

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	1.376063
O1	H8	1.021908
O2	C3	1.351507
C3	C4	1.325871
C3	C7	1.494646
C4	H6	1.089107
C4	H5	1.090667
C7	H10	1.096660
C7	H9	1.099126
C7	C14	1.532145
O11	O12	1.346664
O12	C13	1.247478
C13	C17	1.460965
C13	C14	1.469711
C14	H16	1.098148
C14	H15	1.098932
C17	H19	1.100464
C17	H18	1.098164
C17	H20	1.096165

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1403269.8077696313	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40326980776963E6	Eh
Nuclear Repulsion	NaN

Report data

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