C_2_R_1_2_R_1_2_opt_orca

Title:	C_2_R_1_2_R_1_2_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487052
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H4
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

6
C_2_R_1_2_R_1_2_opt_orca
C	0.887419	-0.013002	0.020785
C	-0.406807	0.002199	-0.003340
H	2.004115	-0.021557	0.036208
H	-0.864013	-0.000442	1.058855
H	-0.792280	0.950018	-0.546385
H	-0.828435	-0.917216	-0.566023

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	1.294540
C1	H3	1.116835
C2	H4	1.156418
C2	H5	1.158382
C2	H6	1.157457

Total SCF energy

	Value	Units
Total Energy	-77.33144970	Eh
Nuclear Repulsion	33.17963330	Eh
Electronic Energy	-110.51108300	Eh
One Electron Energy	-159.47221269	Eh
Two Electron Energy	48.96112969	Eh
Potential Energy	-154.16476551	Eh
Kinetic Energy	76.83331582	Eh
Virial Ratio	2.00648331

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-1.15828	1.44227	0.28399
y	0.02604	-0.02241	0.00363
z	-0.04196	0.03554	-0.00642
μ [Debye]			0.72208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-77.3314497	Eh
Dispersion correction	-0.00124042	Eh
Final Single Point Energy	-77.32748705	Eh
Nuclear Repulsion	33.1796333	Eh

Report data

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