/CRN_T c46

Title:	/CRN_T c46
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334862
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C5H8O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

16
/CRN_T c46
O	-2.440133	0.760692	-1.438894
O	-2.848114	-0.184490	-0.532287
O	-1.707720	-0.952212	-0.355872
C	-0.703437	-0.036021	-0.259864
C	0.477192	-0.314331	0.264139
C	-1.253151	1.221458	-0.865630
H	-1.447338	1.991187	-0.098660
H	-0.631186	1.630465	-1.671675
C	0.771548	-1.655709	0.836025
H	-0.124384	-2.286999	0.870542
H	1.172288	-1.561021	1.856341
H	1.533952	-2.176593	0.237013
C	1.571431	0.694443	0.280185
H	1.264356	1.668698	-0.121768
H	2.434339	0.345588	-0.307512
H	1.930358	0.854846	1.307918

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	C6	1.396375
O1	O2	1.371771
O2	O3	1.386008
O3	C4	1.362794
C4	C5	1.321333
C4	C6	1.500130
C5	C9	1.487614
C5	C13	1.488368
C6	H7	1.103828
C6	H8	1.097195
C9	H11	1.100274
C9	H12	1.100634
C9	H10	1.096546
C13	H15	1.100772
C13	H16	1.100361
C13	H14	1.097740

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1103122.8251753463	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.10312282517535E6	Eh
Nuclear Repulsion	NaN

Report data

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