C_24_P_1_24_F_1_P_1_24_F_1_opt_orca

Title:	C_24_P_1_24_F_1_P_1_24_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486971
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C13H12FN2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

28
C_24_P_1_24_F_1_P_1_24_F_1_opt_orca
N	-1.192180	-1.742420	0.289467
C	-2.232610	-0.767345	0.128613
C	-2.629417	-0.012275	1.223625
C	-3.636017	0.926822	1.060080
C	-4.234566	1.096208	-0.180465
C	-3.831945	0.330065	-1.265471
C	-2.823125	-0.608910	-1.117002
C	0.076276	-1.436023	0.187672
F	0.919230	-2.405813	0.340820
N	0.555914	-0.247693	-0.051071
C	1.960180	0.049612	-0.150887
C	2.515054	0.237733	-1.406400
C	3.859172	0.561790	-1.501577
C	4.627807	0.688152	-0.353455
C	4.056771	0.497534	0.896305
C	2.711953	0.180345	1.005332
H	-1.429301	-2.709925	0.473696
H	-2.169635	-0.163469	2.192070
H	-3.957734	1.519549	1.904943
H	-5.023434	1.825846	-0.301205
H	-4.305383	0.459345	-2.228650
H	-2.508566	-1.216611	-1.955897
H	-0.115150	0.501667	-0.182870
H	1.910384	0.134317	-2.298083
H	4.305619	0.712404	-2.474505
H	5.676494	0.939167	-0.433105
H	4.656163	0.601080	1.789928
H	2.257742	0.048849	1.978891

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	C8	1.308901
N1	H17	1.013031
N1	C2	1.434970
C2	C7	1.387576
C2	C3	1.388034
C3	H18	1.082656
C3	C4	1.386324
C4	C5	1.387770
C4	H19	1.081028
C5	C6	1.387918
C5	H20	1.081324
C6	H21	1.081004
C6	C7	1.386158
C7	H22	1.082586
C8	F9	1.294032
C8	N10	1.303526
N10	C11	1.438859
N10	H23	1.014514
C11	C12	1.385492
C11	C16	1.385314
C12	C13	1.385902
C12	H24	1.082321
C13	C14	1.387426
C13	H25	1.081013
C14	C15	1.387198
C14	H26	1.081248
C15	H27	1.080997
C15	C16	1.386013
C16	H28	1.082320

Total SCF energy

	Value	Units
Total Energy	-710.21786193	Eh
Nuclear Repulsion	1005.95527935	Eh
Electronic Energy	-1716.17314127	Eh
One Electron Energy	-2944.06478889	Eh
Two Electron Energy	1227.89164762	Eh
Potential Energy	-1415.21075477	Eh
Kinetic Energy	704.99289284	Eh
Virial Ratio	2.00741138

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.13352	1.39375	-0.73977
y	7.10708	-7.37173	-0.26465
z	-1.30114	1.35181	0.05068
μ [Debye]			2.00121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-710.21786193	Eh
Dispersion correction	-0.01850046	Eh
Final Single Point Energy	-710.19010246	Eh
Nuclear Repulsion	1005.95527935	Eh

Report data

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