Se_25_P_1_25_F_1_P_1_25_F_1_hess_orca

Title:	Se_25_P_1_25_F_1_P_1_25_F_1_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487966
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16FN2Se
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

38
Se_25_P_1_25_F_1_P_1_25_F_1_hess_orca
N	1.560151	-0.439963	0.149770
C	2.984666	-0.315708	0.292815
C	3.744824	-0.094610	-0.847083
C	5.120808	0.024652	-0.730490
C	5.725035	-0.090953	0.512754
C	4.956634	-0.318631	1.646290
C	3.579160	-0.421312	1.543819
Se	0.638099	1.041973	0.209818
F	0.565772	1.373435	1.921123
N	-0.961255	0.438438	-0.131260
C	-1.893944	1.393221	-0.666252
C	-2.964589	1.807286	0.113918
C	-3.872749	2.708609	-0.414932
C	-3.700816	3.201405	-1.702176
C	-2.625317	2.785521	-2.471502
C	-1.720263	1.867385	-1.959489
C	-1.385730	-0.877981	0.236342
C	-1.431519	-1.269207	1.569686
C	-1.857828	-2.552369	1.881995
C	-2.249458	-3.423021	0.876280
C	-2.212160	-3.016526	-0.450871
C	-1.770569	-1.745762	-0.778265
H	1.110967	-1.290196	0.487422
H	3.267273	-0.037592	-1.816702
H	5.720928	0.195885	-1.613292
H	6.799464	-0.005788	0.599634
H	5.429562	-0.408395	2.614271
H	2.975630	-0.587773	2.426996
H	-3.092503	1.421870	1.117051
H	-4.714012	3.033017	0.181617
H	-4.410979	3.908766	-2.107617
H	-2.496645	3.161794	-3.476884
H	-0.901919	1.507963	-2.571984
H	-1.165160	-0.578768	2.359547
H	-1.900067	-2.862923	2.916816
H	-2.591678	-4.417686	1.126620
H	-2.523141	-3.692804	-1.235070
H	-1.736372	-1.423150	-1.810617

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	1.437061
N1	H23	1.019152
N1	Se8	1.746402
C2	C7	1.389096
C2	C3	1.387837
C3	C4	1.386055
C3	H24	1.082343
C4	C5	1.387123
C4	H25	1.081112
C5	H26	1.081295
C5	C6	1.388230
C6	C7	1.385091
C6	H27	1.081067
C7	H28	1.082571
Se8	N10	1.743136
Se8	F9	1.744610
N10	C17	1.431178
N10	C11	1.437962
C11	C12	1.387947
C11	C16	1.388329
C12	H29	1.082212
C12	C13	1.384493
C13	C14	1.389031
C13	H30	1.081127
C14	H31	1.081237
C14	C15	1.386189
C15	H32	1.081171
C15	C16	1.387175
C16	H33	1.083523
C17	C22	1.389450
C17	C18	1.390310
C18	C19	1.387725
C18	H34	1.082374
C19	C20	1.386676
C19	H35	1.081241
C20	H36	1.081269
C20	C21	1.388510
C21	C22	1.384569
C21	H37	1.081217
C22	H38	1.082127

Total SCF energy

	Value	Units
Total Energy	-3303.12395459	Eh
Nuclear Repulsion	2269.47148703	Eh
Electronic Energy	-5572.59544162	Eh
One Electron Energy	-9058.68507416	Eh
Two Electron Energy	3486.08963254	Eh
Potential Energy	-6597.66326552	Eh
Kinetic Energy	3294.53931093	Eh
Virial Ratio	2.00260572

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.83530	7.93870	0.10339
y	-15.02525	14.62464	-0.40061
z	-5.07711	4.72390	-0.35322
μ [Debye]			1.38274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3303.12395459	Eh
Dispersion correction	-0.02947968	Eh
Final Single Point Energy	-3303.0903632	Eh
Nuclear Repulsion	2269.47148703	Eh
Zero point vibrational energy	0.30714676	Eh


Total enthalpy	-3302.76321716	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02919351	Eh
Rotational entropy	0.01657725	Eh
Translational entropy	0.02067868	Eh
Final entropy	0.06644944	Eh
Final Gibbs free energy	-3302.8296666	Eh

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