/CRN_T c115

Title:	/CRN_T c115
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334654
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C3H6
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

9
/CRN_T c115
C	-0.270968	0.439264	-0.160667
C	-0.536815	-0.908330	0.402255
H	0.394380	-1.465865	0.570243
H	-1.173884	-1.498349	-0.273096
H	-1.072837	-0.836539	1.360356
C	0.925379	0.928640	-0.435702
H	1.051936	1.932953	-0.847123
H	-1.150809	1.064403	-0.357485
H	1.833619	0.343823	-0.258782

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C6	1.321506
C1	H8	1.097112
C1	C2	1.484441
C2	H5	1.100196
C2	H4	1.100035
C2	H3	1.098267
C6	H7	1.092670
C6	H9	1.094628

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-308976.39188934374	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-308976.39188934	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License