C_17_P_1_17_F_P_1_17_F_sp_orca

Title:	C_17_P_1_17_F_P_1_17_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486879
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C9H20F2N2
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

33
C_17_P_1_17_F_P_1_17_F_sp_orca
N	0.731681	-0.677423	0.171618
C	2.125941	-0.480733	0.590708
C	2.551824	-1.812906	1.209695
C	3.083444	-0.139806	-0.555717
C	2.206234	0.599921	1.671598
C	0.045379	0.099137	-0.755981
F	0.523394	-0.024234	-2.051441
F	0.278129	1.426711	-0.477113
N	-1.313334	-0.256694	-0.829569
C	-2.319783	0.137825	0.169020
C	-2.699286	1.621037	0.065027
C	-3.555397	-0.706987	-0.150942
C	-1.872416	-0.173752	1.593722
H	0.460073	-1.643671	0.088074
H	3.566092	-1.745610	1.602115
H	2.539318	-2.618952	0.472016
H	1.894631	-2.093251	2.035393
H	3.057574	-0.895836	-1.340646
H	2.856712	0.824788	-1.006658
H	4.105146	-0.087975	-0.175549
H	1.519970	0.373510	2.488349
H	3.215443	0.650995	2.083884
H	1.959668	1.586003	1.284382
H	-1.663626	-0.084014	-1.762178
H	-3.542134	1.845189	0.721116
H	-3.000908	1.878442	-0.952518
H	-1.878314	2.276313	0.347754
H	-3.922000	-0.513510	-1.162202
H	-3.331690	-1.770959	-0.073006
H	-4.369329	-0.475349	0.536693
H	-2.695523	0.040824	2.277289
H	-1.018947	0.425795	1.904345
H	-1.604696	-1.223499	1.710975

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	C2	1.469110
N1	H14	1.007167
N1	C6	1.390862
C2	C4	1.532101
C2	C3	1.529446
C2	C5	1.530550
C3	H15	1.089615
C3	H17	1.091913
C3	H16	1.092720
C4	H19	1.088667
C4	H20	1.091370
C4	H18	1.090121
C5	H23	1.087699
C5	H22	1.091371
C5	H21	1.090551
C6	F8	1.376369
C6	N9	1.406461
C6	F7	1.386339
N9	H24	1.011080
N9	C10	1.471654
C10	C11	1.534521
C10	C13	1.525449
C10	C12	1.530629
C11	H26	1.092076
C11	H27	1.087803
C11	H25	1.091371
C12	H29	1.090025
C12	H28	1.092922
C12	H30	1.090405
C13	H31	1.091243
C13	H33	1.089675
C13	H32	1.088280

Total SCF energy

	Value	Units
Total Energy	-662.47895458	Eh
Nuclear Repulsion	967.74770155	Eh
Electronic Energy	-1630.22665613	Eh
One Electron Energy	-2828.62631692	Eh
Two Electron Energy	1198.39966079	Eh
Potential Energy	-1323.34698743	Eh
Kinetic Energy	660.86803285	Eh
Virial Ratio	2.00243758
MP2 Energy	-663.78954849	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.48379	2.20514	-0.27865
y	-4.35426	3.88682	-0.46744
z	12.73358	-12.23993	0.49366
μ [Debye]			1.86757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-662.47895458	Eh
Dispersion correction	-0.01929094	Eh
Final Single Point Energy	-663.80883943	Eh
Nuclear Repulsion	967.74770155	Eh
MP2 Energy	-663.78954849	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License