C_12_P_1_12_F_P_1_12_F_opt_orca

Title:	C_12_P_1_12_F_P_1_12_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486818
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	CH4F2N2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

9
C_12_P_1_12_F_P_1_12_F_opt_orca
N	1.098205	0.624882	-0.066769
C	0.056582	-0.263003	-0.329209
F	-0.169240	-0.415295	-1.666025
F	0.452142	-1.527371	0.067487
N	-1.157425	0.153828	0.246257
H	1.974208	0.221968	0.213417
H	0.845313	1.471001	0.408670
H	-1.952003	-0.345399	-0.126737
H	-1.147882	0.079289	1.252807

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C2	1.393626
N1	H7	1.002953
N1	H6	1.004104
C2	F4	1.382918
C2	F3	1.364282
C2	N5	1.406671
N5	H9	1.009351
N5	H8	1.009805

Total SCF energy

	Value	Units
Total Energy	-349.03484723	Eh
Nuclear Repulsion	204.42835730	Eh
Electronic Energy	-553.46320453	Eh
One Electron Energy	-887.79374688	Eh
Two Electron Energy	334.33054235	Eh
Potential Energy	-695.98179619	Eh
Kinetic Energy	346.94694896	Eh
Virial Ratio	2.00601792

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.64055	0.51557	-0.12499
y	3.78836	-3.49254	0.29581
z	3.82183	-2.67298	1.14885
μ [Debye]			3.03208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-349.03484723	Eh
Dispersion correction	-0.00281406	Eh
Final Single Point Energy	-349.01175618	Eh
Nuclear Repulsion	204.4283573	Eh

Report data

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