C_26_P_1_26_F_1_P_1_26_F_1_opt_orca

Title:	C_26_P_1_26_F_1_P_1_26_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486995
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C25H20FN2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

48
C_26_P_1_26_F_1_P_1_26_F_1_opt_orca
F	-0.182557	-2.391426	-0.569208
C	-0.089861	-1.130326	-0.260462
N	-1.185190	-0.411624	-0.384841
C	-2.232010	-0.831191	-1.274974
C	-1.949755	-1.025197	-2.618383
C	-2.968845	-1.414837	-3.472730
C	-4.254719	-1.591694	-2.984841
C	-4.525725	-1.378217	-1.640323
C	-3.513718	-0.997082	-0.775137
C	-1.376320	0.779064	0.393273
C	-1.419433	0.673822	1.774848
C	-1.612163	1.817486	2.533590
C	-1.764732	3.045938	1.908730
C	-1.735604	3.133081	0.523417
C	-1.545711	1.996809	-0.244104
N	1.088434	-0.704801	0.139717
C	2.064274	-1.621863	0.661421
C	1.749909	-2.411863	1.756395
C	2.708791	-3.275729	2.261585
C	3.968473	-3.332054	1.684696
C	4.273501	-2.524477	0.597816
C	3.320514	-1.665043	0.077357
C	1.451504	0.677438	0.003775
C	1.518352	1.228137	-1.266636
C	1.878315	2.559057	-1.406788
C	2.171968	3.319543	-0.284912
C	2.119136	2.748570	0.979563
C	1.763145	1.419202	1.130979
H	-0.950561	-0.864662	-3.004876
H	-2.757707	-1.571411	-4.521360
H	-5.049124	-1.891184	-3.654263
H	-5.529032	-1.512943	-1.260884
H	-3.720039	-0.826992	0.273347
H	-1.313905	-0.290551	2.256976
H	-1.654165	1.744849	3.611639
H	-1.918155	3.937047	2.501805
H	-1.862032	4.090360	0.037300
H	-1.523036	2.057737	-1.323819
H	0.775265	-2.351396	2.225053
H	2.471974	-3.897444	3.113684
H	4.716024	-4.002347	2.085828
H	5.256336	-2.564876	0.149291
H	3.556690	-1.032994	-0.768628
H	1.304266	0.625072	-2.140819
H	1.940219	2.996972	-2.393477
H	2.454831	4.357331	-0.396030
H	2.358316	3.339614	1.852539
H	1.723561	0.966995	2.112870

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	1.315140
C2	N3	1.315959
N3	C10	1.435176
N3	C4	1.436734
C4	C9	1.385688
C4	C5	1.386382
C5	H29	1.083299
C5	C6	1.385739
C6	H30	1.081073
C6	C7	1.386646
C7	C8	1.388073
C7	H31	1.081157
C8	C9	1.384908
C8	H32	1.081087
C9	H33	1.082043
C10	C11	1.386248
C10	C15	1.384863
C11	C12	1.385930
C11	H34	1.083328
C12	H35	1.081309
C12	C13	1.386658
C13	H36	1.081366
C13	C14	1.388357
C14	C15	1.384291
C14	H37	1.081054
C15	H38	1.081670
N16	C23	1.435578
N16	C17	1.437164
C17	C22	1.386050
C17	C18	1.386324
C18	H39	1.083156
C18	C19	1.385978
C19	C20	1.386641
C19	H40	1.081057
C20	H41	1.081218
C20	C21	1.387995
C21	H42	1.081097
C21	C22	1.384806
C22	H43	1.082107
C23	C28	1.384891
C23	C24	1.386248
C24	C25	1.385844
C24	H44	1.083382
C25	C26	1.386787
C25	H45	1.081276
C26	C27	1.388416
C26	H46	1.081371
C27	C28	1.384513
C27	H47	1.081031
C28	H48	1.081743

Total SCF energy

	Value	Units
Total Energy	-1171.30042474	Eh
Nuclear Repulsion	2554.11462220	Eh
Electronic Energy	-3725.41504694	Eh
One Electron Energy	-6644.13969958	Eh
Two Electron Energy	2918.72465264	Eh
Potential Energy	-2333.78462162	Eh
Kinetic Energy	1162.48419688	Eh
Virial Ratio	2.00758396

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.65205	-0.60849	0.04356
y	8.00267	-7.56423	0.43844
z	1.85655	-1.74617	0.11038
μ [Debye]			1.15452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.30042474	Eh
Dispersion correction	-0.04214266	Eh
Final Single Point Energy	-1171.26942432	Eh
Nuclear Repulsion	2554.1146222	Eh

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