Se_17_P_1_17_F_P_1_17_F_hess_orca

Title:	Se_17_P_1_17_F_P_1_17_F_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487861
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20F2N2Se
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

33
Se_17_P_1_17_F_P_1_17_F_hess_orca
N	-1.351953	0.140873	0.417248
C	-2.735359	-0.084569	-0.050727
C	-3.012460	-1.546123	-0.415725
C	-3.610415	0.313611	1.139313
C	-3.057779	0.821947	-1.234817
Se	0.037874	-0.249704	-0.690900
F	0.184917	-1.907220	0.083828
F	-0.110786	1.440702	-1.386952
N	1.287559	0.348952	0.490875
C	2.722650	0.147899	0.198697
C	3.080812	-1.335456	0.202133
C	3.445234	0.831823	1.361131
C	3.156914	0.790125	-1.121840
H	-1.186098	-0.411830	1.256069
H	-2.764043	-2.218799	0.406266
H	-2.440040	-1.867727	-1.287647
H	-4.067639	-1.685369	-0.655049
H	-3.411655	-0.316530	2.009301
H	-4.665629	0.200243	0.889684
H	-3.434331	1.350894	1.423026
H	-2.815372	1.859831	-1.014878
H	-4.122381	0.754319	-1.460938
H	-2.520674	0.538277	-2.140212
H	1.102829	1.344922	0.591292
H	4.165049	-1.439996	0.149090
H	2.730644	-1.822233	1.110358
H	2.664549	-1.874686	-0.648129
H	3.152005	0.389743	2.313064
H	3.224988	1.901291	1.399731
H	4.524694	0.724842	1.252063
H	2.889157	1.846828	-1.162579
H	4.237776	0.712850	-1.246792
H	2.698961	0.300368	-1.983382

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	Se6	1.819934
N1	H14	1.018140
N1	C2	1.477713
C2	C3	1.531714
C2	C5	1.525711
C2	C4	1.529858
C3	H15	1.090813
C3	H17	1.090902
C3	H16	1.091486
C4	H19	1.090249
C4	H20	1.089704
C4	H18	1.092457
C5	H21	1.088273
C5	H23	1.090271
C5	H22	1.090450
Se6	F7	1.835534
Se6	N9	1.821179
Se6	F8	1.834138
N9	C10	1.478268
N9	H24	1.017922
C10	C11	1.525986
C10	C13	1.531293
C10	C12	1.530076
C11	H26	1.088321
C11	H25	1.090556
C11	H27	1.089490
C12	H28	1.089768
C12	H30	1.090218
C12	H29	1.092593
C13	H32	1.090801
C13	H31	1.090860
C13	H33	1.091713

Total SCF energy

	Value	Units
Total Energy	-3025.25574784	Eh
Nuclear Repulsion	1445.03602178	Eh
Electronic Energy	-4470.29176962	Eh
One Electron Energy	-7074.12345813	Eh
Two Electron Energy	2603.83168851	Eh
Potential Energy	-6044.06900943	Eh
Kinetic Energy	3018.81326159	Eh
Virial Ratio	2.00213411

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57826	0.58164	0.00338
y	3.83597	-3.71963	0.11634
z	11.08267	-10.76491	0.31776
μ [Debye]			0.86016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3025.25574784	Eh
Dispersion correction	-0.02064111	Eh
Final Single Point Energy	-3025.20483791	Eh
Nuclear Repulsion	1445.03602178	Eh
Zero point vibrational energy	0.29213936	Eh


Total enthalpy	-3024.89489668	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02401086	Eh
Rotational entropy	0.0151768	Eh
Translational entropy	0.02023112	Eh
Final entropy	0.05941879	Eh
Final Gibbs free energy	-3024.95431547	Eh

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