C_2_P_1_2_O_P_1_2_O_opt_orca

Title:	C_2_P_1_2_O_P_1_2_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487049
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H4O
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

7
C_2_P_1_2_O_P_1_2_O_opt_orca
C	0.842001	0.062629	0.143246
C	-0.628313	-0.071906	-0.114097
O	1.643689	-0.823480	0.047690
H	1.156054	1.082308	0.443319
H	-0.894757	-1.083475	-0.410862
H	-0.933092	0.630184	-0.893160
H	-1.185682	0.203839	0.783864

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C2	1.498716
C1	H4	1.108340
C1	O3	1.198759
C2	H7	1.092259
C2	H5	1.087352
C2	H6	1.092135

Total SCF energy

	Value	Units
Total Energy	-153.50458337	Eh
Nuclear Repulsion	69.93611267	Eh
Electronic Energy	-223.44069604	Eh
One Electron Energy	-346.47346452	Eh
Two Electron Energy	123.03276848	Eh
Potential Energy	-305.94992834	Eh
Kinetic Energy	152.44534497	Eh
Virial Ratio	2.00694832

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.02671	3.17752	-0.84919
y	1.83366	-1.15772	0.67593
z	-0.15995	0.19764	0.03768
μ [Debye]			2.76044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-153.50458337	Eh
Dispersion correction	-0.00178165	Eh
Final Single Point Energy	-153.49585576	Eh
Nuclear Repulsion	69.93611267	Eh

Report data

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