C_32_P_1_32_F_1_P_1_32_F_1_opt_orca

Title:	C_32_P_1_32_F_1_P_1_32_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487079
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C11H12FN2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

26
C_32_P_1_32_F_1_P_1_32_F_1_opt_orca
F	0.030221	-2.465650	0.574621
C	0.015807	-1.192067	0.280100
N	-1.171533	-0.636758	0.153058
C	-2.316344	-1.207251	0.784183
C	-3.481877	-0.579679	0.780133
C	-3.718854	0.736575	0.122991
C	-2.537541	1.144167	-0.687830
C	-1.373823	0.513509	-0.661531
N	1.190175	-0.612092	0.145604
C	1.362767	0.782943	0.372253
C	2.507059	1.389550	0.098795
C	3.693124	0.695123	-0.475486
C	3.498653	-0.782435	-0.464029
C	2.352262	-1.376359	-0.172255
H	-2.171838	-2.159282	1.267579
H	-4.306615	-1.062711	1.285875
H	-4.604845	0.683184	-0.516319
H	-3.956898	1.500185	0.872306
H	-2.634875	1.978292	-1.369319
H	-0.549791	0.783583	-1.304000
H	0.533704	1.286706	0.845380
H	2.585064	2.439628	0.345435
H	4.588581	0.960916	0.093542
H	3.891808	1.045627	-1.494850
H	4.339434	-1.418203	-0.705152
H	2.235975	-2.447604	-0.171085

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
F1	C2	1.307274
C2	N3	1.316922
C2	N9	1.316663
N3	C8	1.423935
N3	C4	1.426315
C4	H15	1.077458
C4	C5	1.323756
C5	H16	1.081336
C5	C6	1.490140
C6	H17	1.093868
C6	H18	1.096010
C6	C7	1.489652
C7	C8	1.323881
C7	H19	1.081511
C8	H20	1.079229
N9	C10	1.423826
N9	C14	1.426739
C10	C11	1.323690
C10	H21	1.079339
C11	H22	1.081471
C11	C12	1.489556
C12	C13	1.490345
C12	H23	1.093747
C12	H24	1.096098
C13	C14	1.323665
C13	H25	1.081320
C14	H26	1.077539

Total SCF energy

	Value	Units
Total Energy	-634.09734725	Eh
Nuclear Repulsion	875.32639894	Eh
Electronic Energy	-1509.42374619	Eh
One Electron Energy	-2582.04672525	Eh
Two Electron Energy	1072.62297906	Eh
Potential Energy	-1263.52362111	Eh
Kinetic Energy	629.42627386	Eh
Virial Ratio	2.00742116

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.11832	0.11178	-0.00653
y	8.84920	-8.26275	0.58645
z	-2.08436	1.94637	-0.13799
μ [Debye]			1.53143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-634.09734725	Eh
Dispersion correction	-0.01691901	Eh
Final Single Point Energy	-634.06430123	Eh
Nuclear Repulsion	875.32639894	Eh

Report data

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