/CRN_T ts766

Title:	/CRN_T ts766
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334707
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C3H8O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

14
/CRN_T ts766
O	-1.667403	0.564281	0.796974
H	-2.162309	0.907965	1.549006
H	-1.127597	1.427711	0.287886
O	-0.164056	2.108241	-0.251056
O	0.387164	1.094665	-1.024082
C	0.511463	-0.024266	-0.361146
C	0.479983	-1.239586	-1.212509
H	1.082515	-1.074100	-2.113685
H	-0.562974	-1.402826	-1.515047
H	0.846658	-2.125524	-0.681060
C	0.251410	-0.028915	1.010678
H	0.388769	0.911004	1.538708
H	1.546706	-0.133791	0.441610
H	0.189670	-0.984858	1.533722

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	H3	1.138452
O1	H2	0.963640
H3	O4	1.296916
O4	O5	1.388794
O5	C6	1.306499
C6	H13	1.314588
C6	C7	1.484188
C6	C11	1.396263
C7	H10	1.096255
C7	H8	1.096607
C7	H9	1.098151
C11	H14	1.091428
C11	H13	1.418672
C11	H12	1.086798

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-903404.276259947	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-903404.27625995	Eh
Nuclear Repulsion	NaN

Report data

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