/CRN_T c205

Title:	/CRN_T c205
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334695
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H10O2
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

18
/CRN_T c205
O	-0.772907	2.048815	-2.993370
O	-0.617652	1.478404	-1.824390
C	-0.192510	0.124111	0.656580
C	0.279232	-0.293674	-0.535735
C	-1.007830	1.354958	0.837982
H	-0.481242	2.247603	0.472719
H	-1.260225	1.502930	1.895327
H	-1.940586	1.308220	0.257863
C	0.074338	-0.640095	1.901637
H	0.672869	-1.543528	1.748056
H	-0.878996	-0.928027	2.370894
H	0.593620	0.002070	2.629526
C	1.100203	-1.538351	-0.694620
H	2.057465	-1.468096	-0.158748
H	1.335794	-1.722713	-1.750481
H	0.573439	-2.428022	-0.323213
C	0.039566	0.420573	-1.760557
H	0.425422	0.074822	-2.729468

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	O2	1.309957
O2	C17	1.247003
C3	C9	1.485053
C3	C5	1.487493
C3	C4	1.348592
C4	C13	1.499486
C4	C17	1.437977
C5	H6	1.098875
C5	H7	1.097077
C5	H8	1.099435
C9	H12	1.100842
C9	H10	1.094541
C9	H11	1.100887
C13	H14	1.099293
C13	H16	1.098606
C13	H15	1.097422
C17	H18	1.098734

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1008991.530524364	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.00899153052436E6	Eh
Nuclear Repulsion	NaN

Report data

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