/CRN_T c629

Title:	/CRN_T c629
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334940
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C5H8O4
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

17
/CRN_T c629
O	-1.367929	1.056185	-1.655725
O	-1.635524	-0.137401	-0.891814
C	-1.255612	1.021890	-0.309024
C	-2.208581	1.782711	0.530720
H	-3.196795	1.735270	0.061658
H	-1.882949	2.826834	0.609590
H	-2.252895	1.349187	1.537067
O	-0.010107	1.086485	0.236955
O	0.879697	0.396000	-0.537012
C	1.259786	-0.775112	0.042128
C	2.151811	-1.482178	-0.903823
H	1.616790	-1.687822	-1.841098
H	2.499600	-2.425834	-0.470963
H	3.020762	-0.854782	-1.145144
C	0.889858	-1.178942	1.244301
H	0.238894	-0.577015	1.875512
H	1.253195	-2.135476	1.616674

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	C3	1.351812
O1	O2	1.442156
O2	C3	1.352011
C3	O8	1.361451
C3	C4	1.480598
C4	H7	1.096650
C4	H6	1.096563
C4	H5	1.094914
O8	O9	1.366582
O9	C10	1.360652
C10	C15	1.321040
C10	C11	1.480025
C11	H13	1.094902
C11	H12	1.098645
C11	H14	1.098607
C15	H16	1.088347
C15	H17	1.088867

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1300329.021528421	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.30032902152842E6	Eh
Nuclear Repulsion	NaN

Report data

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