Se_17_P_1_17_F_1_P_1_17_F_1_sp_orca

Title:	Se_17_P_1_17_F_1_P_1_17_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487860
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20FN2Se
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

32
Se_17_P_1_17_F_1_P_1_17_F_1_sp_orca
N	1.326926	-0.241463	-0.694811
C	2.763201	0.001774	-0.336458
C	3.320980	-1.216237	0.391651
C	2.883641	1.251720	0.525102
C	3.476820	0.213147	-1.668532
Se	0.004697	0.220725	0.332230
F	-0.104744	-1.071473	1.502809
N	-1.306171	-0.125033	-0.757156
C	-2.742286	0.053749	-0.371991
C	-3.286363	-1.257223	0.188555
C	-3.459261	0.432765	-1.663879
C	-2.867309	1.174443	0.652260
H	1.191289	-1.061273	-1.281965
H	4.376694	-1.066102	0.616143
H	3.248855	-2.117364	-0.219815
H	2.805206	-1.403561	1.333934
H	3.940009	1.476974	0.665266
H	2.473479	1.128322	1.531686
H	2.433089	2.127201	0.054145
H	3.084983	1.080131	-2.199159
H	4.540555	0.372943	-1.495299
H	3.386416	-0.659123	-2.318510
H	-1.156282	-0.869846	-1.433764
H	-3.199006	-2.068460	-0.536333
H	-2.769522	-1.557371	1.099771
H	-4.344360	-1.151906	0.426298
H	-3.351255	-0.341020	-2.426169
H	-4.525844	0.548055	-1.474842
H	-3.081983	1.369739	-2.072133
H	-3.923550	1.371001	0.830153
H	-2.449876	0.914221	1.629535
H	-2.426595	2.110348	0.303765

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	1.524733
C3	H15	1.091386
C3	H14	1.089711
C3	H16	1.090418
C4	H19	1.091451
C4	H17	1.089173
C4	H18	1.093925
C5	H21	1.089530
C5	H20	1.089386
C5	H22	1.091558
Se6	F7	1.747000
Se6	N8	1.739162
N8	C9	1.497579
N8	H23	1.017355
C9	C11	1.525346
C9	C12	1.523376
C9	C10	1.526067
C10	H25	1.089738
C10	H26	1.089482
C10	H24	1.091421
C11	H29	1.089463
C11	H28	1.089324
C11	H27	1.091556
C12	H32	1.091602
C12	H31	1.094090
C12	H30	1.089002

Total SCF energy

	Value	Units
Total Energy	-2925.31564497	Eh
Nuclear Repulsion	1243.08568703	Eh
Electronic Energy	-4168.40133200	Eh
One Electron Energy	-6509.10930722	Eh
Two Electron Energy	2340.70797522	Eh
Potential Energy	-5847.58350078	Eh
Kinetic Energy	2922.26785581	Eh
Virial Ratio	2.00104295
MP2 Energy	-2926.68242778	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.28554	-0.20032	0.08522
y	-1.08960	1.19073	0.10113
z	-11.35465	10.51860	-0.83605
μ [Debye]			2.15149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2925.31564497	Eh
Dispersion correction	-0.02215122	Eh
Final Single Point Energy	-2926.704579	Eh
Nuclear Repulsion	1243.08568703	Eh
MP2 Energy	-2926.68242778	Eh

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