/Carbocations/DFT Isopropylium

Title:	/Carbocations/DFT Isopropylium
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/197841
Program:	Orca 4.2.1 - RELEASE
Author:	Ieritano, Christian
Formula:	C3H7
Calculation type:	Geometry optimization Minimum
Method:

JOB |

Atomic coordinates [Å]

10
/Carbocations/DFT Isopropylium
C	1.274677	-0.196543	-0.022839
H	1.246130	-1.265579	-0.215989
H	1.606683	-0.044464	1.030367
H	2.024878	0.346064	-0.601848
C	-0.000000	0.457020	0.000002
H	-0.000000	1.548262	0.000005
C	-1.274677	-0.196543	0.022840
H	-1.246130	-1.265581	0.215982
H	-2.024878	0.346059	0.601854
H	-1.606684	-0.044456	-1.030364

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	C5	1.432644
C1	H3	1.114719
C1	H4	1.092005
C1	H2	1.086720
C5	C7	1.432644
C5	H6	1.091242
C7	H10	1.114719
C7	H9	1.092005
C7	H8	1.086720

Total SCF energy

	Value	Units
Total Energy	-118.21737916	Eh
Nuclear Repulsion	77.12395610	Eh
Electronic Energy	-195.34133525	Eh
One Electron Energy	-303.67769018	Eh
Two Electron Energy	108.33635493	Eh
Potential Energy	-235.81502485	Eh
Kinetic Energy	117.59764570	Eh
Virial Ratio	2.00526995
Dispersion correction	-0.001176347	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00000	0.00000	-0.00000
y	-0.41493	0.71323	0.29831
z	-0.00000	0.00000	0.00000
μ [Debye]			0.75824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-118.21737916	Eh
Nuclear Repulsion	77.1239561	Eh
Zero point vibrational energy	0.08889052	Eh
Dispersion correction	-0.001176347	Eh

Report data

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