C_26_P_1_26_F_1_P_1_26_F_1_sp_orca

Title:	C_26_P_1_26_F_1_P_1_26_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486996
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C25H20FN2
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

48
C_26_P_1_26_F_1_P_1_26_F_1_sp_orca
F	-0.170174	-2.240788	-0.534408
C	-0.077478	-0.979688	-0.225662
N	-1.172806	-0.260986	-0.350041
C	-2.219626	-0.680553	-1.240174
C	-1.937371	-0.874558	-2.583583
C	-2.956462	-1.264199	-3.437930
C	-4.242335	-1.441056	-2.950041
C	-4.513342	-1.227579	-1.605523
C	-3.501334	-0.846444	-0.740337
C	-1.363937	0.929702	0.428073
C	-1.407050	0.824460	1.809647
C	-1.599780	1.968125	2.568390
C	-1.752348	3.196577	1.943529
C	-1.723221	3.283719	0.558217
C	-1.533327	2.147448	-0.209304
N	1.100818	-0.554163	0.174516
C	2.076657	-1.471225	0.696220
C	1.762292	-2.261225	1.791195
C	2.721174	-3.125091	2.296385
C	3.980857	-3.181415	1.719496
C	4.285884	-2.373839	0.632616
C	3.332898	-1.514404	0.112157
C	1.463888	0.828076	0.038574
C	1.530736	1.378776	-1.231837
C	1.890698	2.709695	-1.371989
C	2.184352	3.470181	-0.250112
C	2.131520	2.899208	1.014363
C	1.775529	1.569841	1.165779
H	-0.938177	-0.714024	-2.970077
H	-2.745324	-1.420772	-4.486561
H	-5.036741	-1.740545	-3.619463
H	-5.516649	-1.362304	-1.226084
H	-3.707655	-0.676353	0.308147
H	-1.301522	-0.139913	2.291776
H	-1.641782	1.895488	3.646439
H	-1.905771	4.087685	2.536604
H	-1.849649	4.240998	0.072100
H	-1.510653	2.208375	-1.289020
H	0.787649	-2.200758	2.259853
H	2.484358	-3.746805	3.148483
H	4.728408	-3.851709	2.120627
H	5.268719	-2.414237	0.184091
H	3.569073	-0.882356	-0.733828
H	1.316649	0.775711	-2.106019
H	1.952602	3.147610	-2.358677
H	2.467214	4.507969	-0.361230
H	2.370699	3.490252	1.887339
H	1.735945	1.117633	2.147669

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	1.301649
C2	N16	1.315141
C2	N3	1.315958
N3	C10	1.435176
N3	C4	1.436734
C4	C9	1.385688
C4	C5	1.386381
C5	H29	1.083299
C5	C6	1.385740
C6	H30	1.081074
C6	C7	1.386645
C7	C8	1.388073
C7	H31	1.081157
C8	C9	1.384908
C8	H32	1.081087
C9	H33	1.082043
C10	C11	1.386247
C10	C15	1.384864
C11	C12	1.385931
C11	H34	1.083328
C12	H35	1.081309
C12	C13	1.386659
C13	H36	1.081365
C13	C14	1.388356
C14	C15	1.384290
C14	H37	1.081054
C15	H38	1.081671
N16	C23	1.435578
N16	C17	1.437164
C17	C22	1.386050
C17	C18	1.386324
C18	H39	1.083155
C18	C19	1.385978
C19	C20	1.386641
C19	H40	1.081056
C20	H41	1.081218
C20	C21	1.387994
C21	H42	1.081097
C21	C22	1.384806
C22	H43	1.082106
C23	C28	1.384892
C23	C24	1.386248
C24	C25	1.385843
C24	H44	1.083381
C25	C26	1.386788
C25	H45	1.081275
C26	C27	1.388416
C26	H46	1.081370
C27	C28	1.384512
C27	H47	1.081030
C28	H48	1.081743

Total SCF energy

	Value	Units
Total Energy	-1170.53577800	Eh
Nuclear Repulsion	2553.91188559	Eh
Electronic Energy	-3724.44766359	Eh
One Electron Energy	-6643.90038339	Eh
Two Electron Energy	2919.45271980	Eh
Potential Energy	-2338.12413891	Eh
Kinetic Energy	1167.58836091	Eh
Virial Ratio	2.00252436
MP2 Energy	-1172.92920762	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.65205	-0.61164	0.04042
y	8.00267	-7.60344	0.39923
z	1.85655	-1.75607	0.10047
μ [Debye]			1.05144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1170.535778	Eh
Dispersion correction	-0.04738284	Eh
Final Single Point Energy	-1172.97659046	Eh
Nuclear Repulsion	2553.91188559	Eh
MP2 Energy	-1172.92920762	Eh

Report data

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