/CRN_T c502

Title:	/CRN_T c502
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335289
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 c502
O	0.304291	0.319804	1.917605
O	-0.258696	1.304501	1.155524
C	-1.379784	0.904903	0.520291
C	-1.837211	2.006590	-0.353044
H	-1.900642	2.939885	0.221640
H	-2.817045	1.779924	-0.786205
H	-1.099230	2.150087	-1.154979
C	-1.938540	-0.292816	0.647515
H	-1.529744	-1.042416	1.324928
H	-0.796790	-0.742943	-1.194962
H	-2.871418	-0.499860	0.122974
O	0.018638	-0.696397	-1.733217
O	0.772077	0.189865	-0.976776
C	1.466999	-0.533941	-0.049402
C	1.222772	-0.414282	1.248771
H	1.811221	-0.977919	1.975188
C	2.511166	-1.428192	-0.602586
H	3.268861	-0.838264	-1.137392
H	2.048708	-2.112773	-1.326254
H	3.004367	-2.015756	0.180384

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	C15	1.352711
O1	O2	1.366510
O2	C3	1.349088
C3	C8	1.327751
C3	C4	1.478400
C4	H5	1.097872
C4	H7	1.099230
C4	H6	1.095025
C8	H9	1.089909
C8	H11	1.090079
H10	O12	0.978166
O12	O13	1.387564
O13	C14	1.366322
C14	C15	1.326356
C14	C17	1.481884
C15	H16	1.091623
C17	H18	1.099151
C17	H20	1.096139
C17	H19	1.098278

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1403294.4069968597	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40329440699686E6	Eh
Nuclear Repulsion	NaN

Report data

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