C_3_R_1_3_R_1_3_opt_orca

Title:	C_3_R_1_3_R_1_3_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487184
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C3H6
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

9
C_3_R_1_3_R_1_3_opt_orca
C	-1.338469	0.016273	0.276411
C	0.000009	0.000623	0.203690
C	1.338484	-0.015754	0.131034
H	-1.773383	-0.926538	-0.158692
H	-1.758462	0.892099	-0.292865
H	-1.678423	0.098111	1.346659
H	1.678338	-0.096695	-0.939314
H	1.774996	0.925380	0.567971
H	1.756909	-0.893399	0.698805

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
C1	C2	1.340543
C1	H6	1.125920
C1	H4	1.125770
C1	H5	1.125851
C2	C3	1.340546
C3	H8	1.125695
C3	H9	1.125924
C3	H7	1.125921

Total SCF energy

	Value	Units
Total Energy	-116.69384435	Eh
Nuclear Repulsion	70.67543937	Eh
Electronic Energy	-187.36928372	Eh
One Electron Energy	-283.28458419	Eh
Two Electron Energy	95.91530047	Eh
Potential Energy	-232.55695426	Eh
Kinetic Energy	115.86310991	Eh
Virial Ratio	2.00716997

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00006	0.00002	-0.00003
y	-0.00267	0.00174	-0.00093
z	0.00024	-0.00013	0.00011
μ [Debye]			0.00237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-116.69384435	Eh
Dispersion correction	-0.00248123	Eh
Final Single Point Energy	-116.68754433	Eh
Nuclear Repulsion	70.67543937	Eh

Report data

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