/CRN_T c359

Title:	/CRN_T c359
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334967
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C5H10O2
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

17
/CRN_T c359
O	-2.067224	0.042151	-0.572425
O	-1.776476	-0.199314	0.800974
C	-0.879294	0.440069	-0.015764
C	0.340477	-0.340662	-0.422767
C	-0.736831	1.902864	0.224070
H	-0.221532	2.389991	-0.614816
H	-0.158948	2.085360	1.139215
H	-1.736752	2.335743	0.341567
C	1.466119	-0.129748	0.565598
H	2.338924	-0.734302	0.284848
H	1.158300	-0.442530	1.574815
H	1.793474	0.917597	0.615317
C	0.020814	-1.804442	-0.600370
H	-0.263702	-2.255174	0.360225
H	0.895011	-2.342606	-0.990405
H	-0.818357	-1.944201	-1.292912
H	0.645998	0.079206	-1.397170

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	1.370908
O1	O2	1.424452
O2	C3	1.371425
C3	C5	1.489155
C3	C4	1.504339
C4	C9	1.512752
C4	H17	1.104126
C4	C13	1.508768
C5	H7	1.097609
C5	H8	1.095916
C5	H6	1.098433
C9	H12	1.098438
C9	H10	1.098223
C9	H11	1.100501
C13	H15	1.098166
C13	H14	1.098568
C13	H16	1.096975

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-909307.5486578373	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-909307.54865784	Eh
Nuclear Repulsion	NaN

Report data

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