C_24_P_1_24_F_P_1_24_F_sp_orca

Title:	C_24_P_1_24_F_P_1_24_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486975
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C13H12F2N2
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

29
C_24_P_1_24_F_P_1_24_F_sp_orca
N	0.720209	0.985603	1.113948
C	1.527728	0.624019	0.033622
C	1.849473	1.613545	-0.894540
C	2.653649	1.327111	-1.983065
C	3.135303	0.041713	-2.181222
C	2.811893	-0.944121	-1.263052
C	2.027816	-0.662990	-0.154903
C	0.007288	0.110045	1.932062
F	0.797522	-0.587910	2.809926
F	-0.766475	0.900066	2.745197
N	-0.717991	-0.849076	1.227154
C	-1.529598	-0.613427	0.116459
C	-2.040008	0.641681	-0.207756
C	-2.832358	0.794459	-1.334844
C	-3.152740	-0.288783	-2.137149
C	-2.659394	-1.541213	-1.803635
C	-1.846649	-1.701201	-0.695773
H	0.823675	1.922345	1.465779
H	1.451533	2.613508	-0.769104
H	2.890754	2.112223	-2.688934
H	3.754717	-0.187027	-3.037608
H	3.187120	-1.950373	-1.396915
H	1.822485	-1.447814	0.557330
H	-0.811584	-1.743301	1.678101
H	-1.837026	1.500075	0.414700
H	-3.216860	1.777104	-1.574981
H	-3.779791	-0.159657	-3.008566
H	-2.894635	-2.400404	-2.417837
H	-1.439257	-2.677981	-0.463582

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	C8	1.394334
N1	C2	1.396400
N1	H18	1.005970
C2	C3	1.394334
C2	C7	1.393564
C3	H19	1.083520
C3	C4	1.383340
C4	H20	1.082068
C4	C5	1.386905
C5	C6	1.385460
C5	H21	1.081385
C6	C7	1.386292
C6	H22	1.082247
C7	H23	1.079530
C8	F9	1.371953
C8	F10	1.372600
C8	N11	1.393857
N11	H24	1.005858
N11	C12	1.395665
C12	C17	1.394093
C12	C13	1.393173
C13	H25	1.079580
C13	C14	1.386177
C14	C15	1.385551
C14	H26	1.082173
C15	H27	1.081311
C15	C16	1.386796
C16	C17	1.383296
C16	H28	1.082031
C17	H29	1.083504

Total SCF energy

	Value	Units
Total Energy	-809.73163245	Eh
Nuclear Repulsion	1203.13375302	Eh
Electronic Energy	-2012.86538547	Eh
One Electron Energy	-3495.57730048	Eh
Two Electron Energy	1482.71191501	Eh
Potential Energy	-1617.51174451	Eh
Kinetic Energy	807.78011205	Eh
Virial Ratio	2.00241591
MP2 Energy	-811.28206722	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07460	0.07198	-0.00262
y	-0.89011	0.85476	-0.03536
z	-15.68052	15.06847	-0.61205
μ [Debye]			1.55832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-809.73163245	Eh
Dispersion correction	-0.02313193	Eh
Final Single Point Energy	-811.30519914	Eh
Nuclear Repulsion	1203.13375302	Eh
MP2 Energy	-811.28206722	Eh

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