C_26_P_1_26_F_P_1_26_F_opt_orca

Title:	C_26_P_1_26_F_P_1_26_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486998
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C25H20F2N2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

49
C_26_P_1_26_F_P_1_26_F_opt_orca
F	-0.480785	2.079368	-1.121656
C	-0.053011	0.782465	-1.044434
N	1.033047	0.725922	-0.153988
C	1.482338	-0.532797	0.324886
C	1.652971	-1.637352	-0.503328
C	2.066097	-2.848427	0.032265
C	2.337769	-2.962200	1.386853
C	2.190874	-1.853646	2.208243
C	1.758216	-0.648539	1.682845
C	1.972134	1.796757	-0.123499
C	1.703457	2.944548	0.611419
C	2.635633	3.968941	0.664726
C	3.844398	3.849221	-0.004450
C	4.117477	2.699146	-0.730392
C	3.183122	1.678034	-0.794835
F	0.303039	0.509341	-2.336655
N	-1.073565	-0.107804	-0.665818
C	-2.057624	-0.497556	-1.619467
C	-1.779745	-1.485650	-2.555711
C	-2.754317	-1.880394	-3.458795
C	-4.014929	-1.303336	-3.424491
C	-4.297381	-0.325864	-2.481800
C	-3.321637	0.080280	-1.585840
C	-1.428107	-0.227007	0.703131
C	-1.633175	-1.505765	1.210463
C	-1.977659	-1.684440	2.538817
C	-2.104783	-0.589452	3.381590
C	-1.900882	0.685820	2.878076
C	-1.576494	0.872383	1.542208
H	1.468268	-1.556825	-1.565243
H	2.188838	-3.703749	-0.619383
H	2.664958	-3.907314	1.799385
H	2.396357	-1.931201	3.267601
H	1.614064	0.209871	2.325682
H	0.770201	3.026317	1.151599
H	2.418645	4.860510	1.238067
H	4.572897	4.647676	0.043608
H	5.059096	2.598005	-1.253568
H	3.396352	0.779188	-1.358807
H	-0.806134	-1.955745	-2.568092
H	-2.529535	-2.648764	-4.186693
H	-4.775794	-1.617262	-4.126639
H	-5.278795	0.128358	-2.446869
H	-3.540974	0.840312	-0.847193
H	-1.499731	-2.359065	0.558783
H	-2.129025	-2.685153	2.921120
H	-2.362440	-0.729214	4.422980
H	-2.007263	1.547775	3.523715
H	-1.446164	1.874782	1.159585

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C2	1.367813
C2	N3	1.405565
C2	F16	1.367919
C2	N17	1.406222
N3	C10	1.424606
N3	C4	1.419703
C4	C5	1.391077
C4	C9	1.390524
C5	C6	1.387168
C5	H30	1.080862
C6	C7	1.386239
C6	H31	1.082260
C7	C8	1.387498
C7	H32	1.081885
C8	H33	1.081886
C8	C9	1.384023
C9	H34	1.082075
C10	C15	1.389705
C10	C11	1.389142
C11	H35	1.081410
C11	C12	1.386064
C12	C13	1.386810
C12	H36	1.081988
C13	H37	1.081920
C13	C14	1.387168
C14	H38	1.081938
C14	C15	1.385584
C15	H39	1.082338
N17	C18	1.424684
N17	C24	1.419130
C18	C23	1.390235
C18	C19	1.389280
C19	H40	1.081231
C19	C20	1.386064
C20	H41	1.082014
C20	C21	1.386836
C21	H42	1.081886
C21	C22	1.387046
C22	H43	1.081994
C22	C23	1.385559
C23	H44	1.082292
C24	C29	1.390945
C24	C25	1.390921
C25	H45	1.081950
C25	C26	1.383878
C26	C27	1.387597
C26	H46	1.081894
C27	H47	1.081857
C27	C28	1.386153
C28	C29	1.387291
C28	H48	1.082189
C29	H49	1.080828

Total SCF energy

	Value	Units
Total Energy	-1271.19828456	Eh
Nuclear Repulsion	2800.58228904	Eh
Electronic Energy	-4071.78057361	Eh
One Electron Energy	-7302.26235983	Eh
Two Electron Energy	3230.48178622	Eh
Potential Energy	-2533.00122186	Eh
Kinetic Energy	1261.80293730	Eh
Virial Ratio	2.00744597

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.46905	-0.42359	0.04546
y	-6.90706	6.44473	-0.46232
z	9.21361	-8.59597	0.61764
μ [Debye]			1.96441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1271.19828456	Eh
Dispersion correction	-0.04289839	Eh
Final Single Point Energy	-1271.15491499	Eh
Nuclear Repulsion	2800.58228904	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License