C_19_P_1_19_F_1_P_1_19_F_1_opt_orca

Title:	C_19_P_1_19_F_1_P_1_19_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486899
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C3H8FN2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
C_19_P_1_19_F_1_P_1_19_F_1_opt_orca
N	1.920595	-0.059911	0.395419
C	1.321994	0.516882	-0.613766
F	2.090087	0.878503	-1.593300
N	0.054726	0.771538	-0.729519
C	-0.966639	0.458693	0.281184
C	-1.436741	-0.983616	0.232835
H	2.924287	-0.174765	0.388418
H	1.418258	-0.411134	1.195704
H	-0.242190	1.190959	-1.601717
H	-1.792244	1.141025	0.092089
H	-0.574362	0.733044	1.262428
H	-2.202905	-1.134160	0.991671
H	-1.876788	-1.228240	-0.732272
H	-0.638176	-1.698817	0.430826

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	1.307466
N1	H8	1.008046
N1	H7	1.010266
C2	N4	1.297774
C2	F3	1.296234
N4	H9	1.012325
N4	C5	1.470571
C5	C6	1.517758
C5	H11	1.091783
C5	H10	1.087638
C6	H14	1.090146
C6	H13	1.088537
C6	H12	1.088808

Total SCF energy

	Value	Units
Total Energy	-327.58502771	Eh
Nuclear Repulsion	257.21589108	Eh
Electronic Energy	-584.80091879	Eh
One Electron Energy	-945.93201167	Eh
Two Electron Energy	361.13109288	Eh
Potential Energy	-652.89202708	Eh
Kinetic Energy	325.30699938	Eh
Virial Ratio	2.00700270

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-8.44154	8.49542	0.05388
y	-4.10012	3.99588	-0.10424
z	5.84296	-5.14534	0.69762
μ [Debye]			1.79811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-327.58502771	Eh
Dispersion correction	-0.00577875	Eh
Final Single Point Energy	-327.56375228	Eh
Nuclear Repulsion	257.21589108	Eh

Report data

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