C_3_R_1_3_R_1_3_sp_orca

Title:	C_3_R_1_3_R_1_3_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487185
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C3H6
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

9
C_3_R_1_3_R_1_3_sp_orca
C	-1.338475	0.015972	0.072693
C	0.000002	0.000322	-0.000029
C	1.338478	-0.016055	-0.072685
H	-1.773389	-0.926839	-0.362411
H	-1.758468	0.891798	-0.496584
H	-1.678429	0.097810	1.142941
H	1.678332	-0.096996	-1.143032
H	1.774989	0.925079	0.364252
H	1.756903	-0.893700	0.495086

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	1.340542
C1	H6	1.125920
C1	H4	1.125770
C1	H5	1.125852
C2	C3	1.340547
C3	H8	1.125695
C3	H9	1.125924
C3	H7	1.125920

Total SCF energy

	Value	Units
Total Energy	-116.61222719	Eh
Nuclear Repulsion	70.67548632	Eh
Electronic Energy	-187.28771351	Eh
One Electron Energy	-283.33340126	Eh
Two Electron Energy	96.04568774	Eh
Potential Energy	-232.90571950	Eh
Kinetic Energy	116.29349231	Eh
Virial Ratio	2.00274078
MP2 Energy	-116.8583654	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00006	0.00003	-0.00003
y	-0.00267	0.00183	-0.00084
z	0.00024	-0.00014	0.00010
μ [Debye]			0.00216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-116.61222719	Eh
Dispersion correction	-0.00259751	Eh
Final Single Point Energy	-116.86096291	Eh
Nuclear Repulsion	70.67548632	Eh
MP2 Energy	-116.8583654	Eh

Report data

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