Se_17_P_1_17_F_1_P_1_17_F_1_hess_orca

Title:	Se_17_P_1_17_F_1_P_1_17_F_1_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487858
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20FN2Se
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

32
Se_17_P_1_17_F_1_P_1_17_F_1_hess_orca
N	1.318725	-0.230204	-0.417698
C	2.755000	0.013033	-0.059345
C	3.312779	-1.204977	0.668764
C	2.875440	1.262979	0.802215
C	3.468619	0.224406	-1.391419
Se	-0.003504	0.231985	0.609342
F	-0.112946	-1.060214	1.779921
N	-1.314372	-0.113774	-0.480044
C	-2.750487	0.065008	-0.094878
C	-3.294564	-1.245964	0.465668
C	-3.467462	0.444025	-1.386766
C	-2.875510	1.185702	0.929373
H	1.183088	-1.050014	-1.004852
H	4.368493	-1.054842	0.893256
H	3.240654	-2.106105	0.057298
H	2.797005	-1.392302	1.611046
H	3.931808	1.488233	0.942379
H	2.465278	1.139581	1.808798
H	2.424888	2.138460	0.331258
H	3.076782	1.091391	-1.922046
H	4.532354	0.384202	-1.218186
H	3.378215	-0.647864	-2.041397
H	-1.164483	-0.858587	-1.156651
H	-3.207208	-2.057201	-0.259221
H	-2.777723	-1.546111	1.376884
H	-4.352561	-1.140647	0.703411
H	-3.359456	-0.329761	-2.149056
H	-4.534045	0.559314	-1.197729
H	-3.090185	1.380998	-1.795020
H	-3.931751	1.382260	1.107266
H	-2.458077	0.925480	1.906648
H	-2.434796	2.121607	0.580878

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	Se6	1.736871
N1	C2	1.500156
N1	H13	1.017465
C2	C5	1.525894
C2	C4	1.522878
C2	C3	1.524732
C3	H15	1.091386
C3	H14	1.089711
C3	H16	1.090417
C4	H19	1.091451
C4	H17	1.089173
C4	H18	1.093924
C5	H21	1.089530
C5	H20	1.089387
C5	H22	1.091558
Se6	F7	1.747001
Se6	N8	1.739162
N8	C9	1.497579
N8	H23	1.017354
C9	C11	1.525346
C9	C12	1.523376
C9	C10	1.526067
C10	H25	1.089737
C10	H26	1.089482
C10	H24	1.091421
C11	H29	1.089462
C11	H28	1.089324
C11	H27	1.091557
C12	H32	1.091602
C12	H31	1.094090
C12	H30	1.089002

Total SCF energy

	Value	Units
Total Energy	-2925.34965416	Eh
Nuclear Repulsion	1243.08568765	Eh
Electronic Energy	-4168.43534181	Eh
One Electron Energy	-6508.57372318	Eh
Two Electron Energy	2340.13838137	Eh
Potential Energy	-5844.79957824	Eh
Kinetic Energy	2919.44992408	Eh
Virial Ratio	2.00202084

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.28554	-0.20361	0.08193
y	-1.08960	1.07139	-0.01821
z	-11.35465	10.52461	-0.83004
μ [Debye]			2.12056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2925.34965416	Eh
Dispersion correction	-0.01936986	Eh
Final Single Point Energy	-2925.31101073	Eh
Nuclear Repulsion	1243.08568765	Eh
Zero point vibrational energy	0.28861916	Eh


Total enthalpy	-2925.0053984	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02289694	Eh
Rotational entropy	0.01505128	Eh
Translational entropy	0.02012418	Eh
Final entropy	0.0580724	Eh
Final Gibbs free energy	-2925.0634708	Eh

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