/Carbocations/DFT Ethylium

Title:	/Carbocations/DFT Ethylium
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/197842
Program:	Orca 4.2.1 - RELEASE
Author:	Ieritano, Christian
Formula:	C2H5
Calculation type:	Geometry optimization Minimum
Method:	DFT ( WB97X-D3 )

JOB |

Atomic coordinates [Å]

7
/Carbocations/DFT Ethylium
C	-0.687303	0.000014	-0.064065
H	-1.241306	-0.934173	-0.071923
C	0.687275	-0.000014	-0.064084
H	0.000126	-0.000111	1.054115
H	1.241233	-0.934223	-0.072057
H	-1.241301	0.934202	-0.071844
H	1.241261	0.934179	-0.071921

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C3	1.374578
C1	H4	1.312587
C1	H2	1.086134
C1	H6	1.086131
C3	H4	1.312457
C3	H5	1.086131
C3	H7	1.086130

Total SCF energy

	Value	Units
Total Energy	-78.86687884	Eh
Nuclear Repulsion	38.75442765	Eh
Electronic Energy	-117.62130649	Eh
One Electron Energy	-176.33784201	Eh
Two Electron Energy	58.71653552	Eh
Potential Energy	-157.32468805	Eh
Kinetic Energy	78.45780921	Eh
Virial Ratio	2.00521388
Dispersion correction	-0.000289831	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.00007	-0.00016	-0.00009
y	-0.00010	0.00006	-0.00004
z	0.84274	-0.50400	0.33874
μ [Debye]			0.86101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-78.86687884	Eh
Final Single Point Energy	-78.86717892
Nuclear Repulsion	38.75442765	Eh
Zero point vibrational energy	0.06127203	Eh
Dispersion correction	-0.000289831	Eh

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