C_21_P_1_21_F_P_1_21_F_opt_orca

Title:	C_21_P_1_21_F_P_1_21_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486938
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C7H16F2N2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

27
C_21_P_1_21_F_P_1_21_F_opt_orca
N	1.434376	0.005495	1.029389
C	2.121410	-0.949797	0.178110
C	3.374321	-0.422415	-0.509748
C	0.490437	0.869384	0.460127
F	1.006654	1.661804	-0.540832
F	0.166120	1.782486	1.444563
N	-0.616464	0.189685	-0.064366
C	-1.453954	0.863862	-1.046327
C	-2.226191	2.084144	-0.552997
C	-1.339784	-0.680771	0.854800
C	-1.585384	-2.061484	0.267206
H	2.055948	0.493236	1.659188
H	2.385039	-1.814093	0.792635
H	1.408438	-1.311188	-0.563047
H	3.149621	0.386408	-1.202291
H	3.862775	-1.219836	-1.071288
H	4.098255	-0.050426	0.217859
H	-2.163991	0.116228	-1.405685
H	-0.854772	1.131346	-1.915750
H	-2.812911	1.861543	0.339209
H	-2.920239	2.418707	-1.324899
H	-1.566766	2.917652	-0.318914
H	-0.767891	-0.783383	1.774879
H	-2.294673	-0.223386	1.137940
H	-0.644386	-2.575416	0.073135
H	-2.139606	-2.016900	-0.671383
H	-2.166383	-2.672882	0.958686

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	C4	1.400494
N1	H12	1.010391
N1	C2	1.452334
C2	H13	1.092771
C2	C3	1.523505
C2	H14	1.090067
C3	H16	1.090777
C3	H17	1.091727
C3	H15	1.088256
C4	F6	1.381322
C4	F5	1.377072
C4	N7	1.400826
N7	C8	1.456074
N7	C10	1.457996
C8	H18	1.091901
C8	C9	1.526045
C8	H19	1.089249
C9	H22	1.088288
C9	H20	1.090790
C9	H21	1.090627
C10	C11	1.520511
C10	H23	1.088180
C10	H24	1.095985
C11	H25	1.089618
C11	H27	1.090647
C11	H26	1.090917

Total SCF energy

	Value	Units
Total Energy	-584.41290917	Eh
Nuclear Repulsion	740.49672125	Eh
Electronic Energy	-1324.90963042	Eh
One Electron Energy	-2270.56261486	Eh
Two Electron Energy	945.65298444	Eh
Potential Energy	-1164.66400706	Eh
Kinetic Energy	580.25109790	Eh
Virial Ratio	2.00717243

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.34303	4.36662	0.02359
y	-11.17711	10.54283	-0.63428
z	-4.23566	4.16815	-0.06751
μ [Debye]			1.62243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-584.41290917	Eh
Dispersion correction	-0.01474066	Eh
Final Single Point Energy	-584.36522466	Eh
Nuclear Repulsion	740.49672125	Eh

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