C_28_P_1_28_F_1_P_1_28_F_1_opt_orca

Title:	C_28_P_1_28_F_1_P_1_28_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487019
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C5H4F3N2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
C_28_P_1_28_F_1_P_1_28_F_1_opt_orca
F	3.556652	-0.373358	0.341678
N	2.368213	-0.687370	-0.178197
F	2.007947	-1.872887	0.328932
C	1.438519	0.303498	0.031889
F	1.950599	1.474539	0.080790
N	0.151621	0.174403	0.001726
C	-0.644557	-1.009641	-0.102978
C	-1.920784	-0.616519	-0.138286
C	-1.975263	0.830829	-0.054869
C	-0.729830	1.304279	0.026883
H	-0.214998	-1.991881	-0.154499
H	-2.767184	-1.279112	-0.220693
H	-2.868691	1.433999	-0.063346
H	-0.352244	2.309219	0.100970

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
F1	N2	1.334639
N2	F3	1.338814
N2	C4	1.374877
C4	N6	1.293709
C4	F5	1.279044
N6	C7	1.430672
N6	C10	1.433251
C7	H11	1.073299
C7	C8	1.335869
C8	C9	1.450773
C8	H12	1.078060
C9	C10	1.334894
C9	H13	1.078007
C10	H14	1.076088

Total SCF energy

	Value	Units
Total Energy	-600.27602654	Eh
Nuclear Repulsion	549.76555882	Eh
Electronic Energy	-1150.04158536	Eh
One Electron Energy	-1900.59750404	Eh
Two Electron Energy	750.55591868	Eh
Potential Energy	-1196.82552481	Eh
Kinetic Energy	596.54949827	Eh
Virial Ratio	2.00624680

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.59912	12.32962	-1.26951
y	1.23186	-0.91457	0.31730
z	-1.07071	0.99380	-0.07691
μ [Debye]			3.33183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-600.27602654	Eh
Dispersion correction	-0.00719103	Eh
Final Single Point Energy	-600.24666385	Eh
Nuclear Repulsion	549.76555882	Eh

Report data

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