/CRN_T c415

Title:	/CRN_T c415
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334755
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H10O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

19
/CRN_T c415
O	0.150562	0.057872	0.661491
O	-0.957691	0.804689	0.393968
C	-2.036858	0.040175	0.078380
C	-3.144882	0.948519	-0.290629
H	-3.358383	1.640308	0.535763
H	-4.049229	0.377641	-0.524766
H	-2.856327	1.547900	-1.164707
C	-2.063175	-1.280302	0.110476
H	-1.196379	-1.867683	0.409182
H	-2.982061	-1.796634	-0.162902
O	0.707064	0.451976	-1.471193
C	0.979025	-0.000260	-0.411689
C	3.276967	0.380300	0.392672
H	2.914777	0.985474	1.235015
H	3.494387	1.056506	-0.444967
H	4.217032	-0.096881	0.698635
C	2.252007	-0.659475	-0.004555
H	2.599887	-1.241780	-0.867464
H	2.053276	-1.348345	0.827290

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	C12	1.356999
O1	O2	1.362912
O2	C3	1.359661
C3	C8	1.321129
C3	C4	1.479518
C4	H6	1.094790
C4	H7	1.098424
C4	H5	1.098672
C8	H9	1.088842
C8	H10	1.088892
O11	C12	1.183650
C12	C17	1.490237
C13	H14	1.098617
C13	H15	1.098256
C13	H16	1.097742
C13	C17	1.513098
C17	H18	1.097593
C17	H19	1.098182

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1206433.0526455862	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20643305264559E6	Eh
Nuclear Repulsion	NaN

Report data

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