C_24_P_1_24_F_P_1_24_F_hess_orca

Title:	C_24_P_1_24_F_P_1_24_F_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486973
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C13H12F2N2
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

29
C_24_P_1_24_F_P_1_24_F_hess_orca
N	0.722382	1.012916	1.696420
C	1.529901	0.651332	0.616094
C	1.851645	1.640858	-0.312068
C	2.655821	1.354424	-1.400593
C	3.137476	0.069026	-1.598750
C	2.814065	-0.916808	-0.680580
C	2.029988	-0.635677	0.427569
C	0.009461	0.137358	2.514534
F	0.799695	-0.560596	3.392398
F	-0.764302	0.927379	3.327669
N	-0.715819	-0.821763	1.809626
C	-1.527425	-0.586114	0.698931
C	-2.037836	0.668994	0.374716
C	-2.830186	0.821773	-0.752372
C	-3.150568	-0.261470	-1.554677
C	-2.657221	-1.513900	-1.221163
C	-1.844476	-1.673888	-0.113301
H	0.825847	1.949658	2.048251
H	1.453705	2.640821	-0.186632
H	2.892927	2.139537	-2.106462
H	3.756889	-0.159713	-2.455136
H	3.189292	-1.923060	-0.814443
H	1.824657	-1.420501	1.139802
H	-0.809412	-1.715987	2.260573
H	-1.834853	1.527388	0.997172
H	-3.214687	1.804417	-0.992509
H	-3.777618	-0.132344	-2.426093
H	-2.892463	-2.373091	-1.835365
H	-1.437084	-2.650668	0.118890

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	C8	1.394334
N1	C2	1.396400
N1	H18	1.005970
C2	C3	1.394333
C2	C7	1.393564
C3	H19	1.083520
C3	C4	1.383340
C4	H20	1.082069
C4	C5	1.386905
C5	C6	1.385460
C5	H21	1.081384
C6	C7	1.386292
C6	H22	1.082247
C7	H23	1.079530
C8	F9	1.371953
C8	F10	1.372600
C8	N11	1.393858
N11	H24	1.005858
N11	C12	1.395664
C12	C17	1.394093
C12	C13	1.393173
C13	H25	1.079580
C13	C14	1.386177
C14	C15	1.385552
C14	H26	1.082172
C15	H27	1.081310
C15	C16	1.386796
C16	C17	1.383296
C16	H28	1.082031
C17	H29	1.083504

Total SCF energy

	Value	Units
Total Energy	-810.12569095	Eh
Nuclear Repulsion	1203.13375358	Eh
Electronic Energy	-2013.25944453	Eh
One Electron Energy	-3495.76975393	Eh
Two Electron Energy	1482.51030940	Eh
Potential Energy	-1614.48175804	Eh
Kinetic Energy	804.35606709	Eh
Virial Ratio	2.00717297

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07460	0.07346	-0.00114
y	-0.89011	0.86358	-0.02653
z	-15.68052	15.22561	-0.45491
μ [Debye]			1.15826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-810.12569095	Eh
Dispersion correction	-0.02037039	Eh
Final Single Point Energy	-810.08590665	Eh
Nuclear Repulsion	1203.13375358	Eh
Zero point vibrational energy	0.23424294	Eh


Total enthalpy	-809.83666072	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01972639	Eh
Rotational entropy	0.01556197	Eh
Translational entropy	0.02007679	Eh
Final entropy	0.05536516	Eh
Final Gibbs free energy	-809.89202588	Eh

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