C_12_P_1_12_F_1_P_1_12_F_1_opt_orca

Title:	C_12_P_1_12_F_1_P_1_12_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486815
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	CH4FN2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

8
C_12_P_1_12_F_1_P_1_12_F_1_opt_orca
N	1.165750	-0.010782	0.192480
C	-0.026551	0.321727	-0.213090
F	-0.114512	1.396156	-0.923522
N	-1.139016	-0.314147	0.022437
H	1.961946	0.562399	-0.054262
H	1.342380	-0.830591	0.754586
H	-2.012799	0.039018	-0.345506
H	-1.177198	-1.163681	0.566878

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C2	1.302548
N1	H5	1.011606
N1	H6	1.009578
C2	F3	1.291065
C2	N4	1.302838
N4	H7	1.011733
N4	H8	1.009743

Total SCF energy

	Value	Units
Total Energy	-249.11511500	Eh
Nuclear Repulsion	131.90535288	Eh
Electronic Energy	-381.02046788	Eh
One Electron Energy	-594.12714952	Eh
Two Electron Energy	213.10668164	Eh
Potential Energy	-496.61331851	Eh
Kinetic Energy	247.49820351	Eh
Virial Ratio	2.00653302

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.30371	-0.20457	0.09914
y	-3.70150	2.48887	-1.21263
z	2.44892	-1.64690	0.80203
μ [Debye]			3.70401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-249.115115	Eh
Dispersion correction	-0.0023058	Eh
Final Single Point Energy	-249.1015116	Eh
Nuclear Repulsion	131.90535288	Eh

Report data

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