/CRN_T c459

Title:	/CRN_T c459
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334599
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C3H4
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

7
/CRN_T c459
C	-0.135178	0.463598	0.124410
C	-0.459367	1.578332	0.424436
H	-0.751532	2.577766	0.696602
C	0.257648	-0.883281	-0.238298
H	0.714762	-1.399285	0.616693
H	0.986249	-0.868525	-1.059965
H	-0.612580	-1.468605	-0.563878

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	C4	1.449121
C1	C2	1.199061
C2	H3	1.076244
C4	H6	1.098278
C4	H5	1.098282
C4	H7	1.098137

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-305709.36676116363	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-305709.36676116	Eh
Nuclear Repulsion	NaN

Report data

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