C_26_P_1_26_O_P_1_26_O_opt_orca

Title:	C_26_P_1_26_O_P_1_26_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487001
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C25H20N2O
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

48
C_26_P_1_26_O_P_1_26_O_opt_orca
O	-0.113769	1.101406	2.321337
C	-0.064975	0.586581	1.234133
N	-1.196117	0.158878	0.543738
C	-2.390872	-0.096035	1.257565
C	-2.369850	-0.852189	2.426145
C	-3.547754	-1.117871	3.102478
C	-4.761506	-0.652008	2.617800
C	-4.783135	0.091502	1.448839
C	-3.606263	0.376542	0.774026
C	-1.250272	0.215718	-0.871939
C	-0.917204	1.387734	-1.539086
C	-0.932984	1.425459	-2.925020
C	-1.306261	0.303674	-3.648842
C	-1.668534	-0.857332	-2.979205
C	-1.639201	-0.904828	-1.596500
N	1.128476	0.366817	0.551635
C	2.269604	1.130500	0.893624
C	2.190188	2.516885	0.980886
C	3.317029	3.258668	1.291075
C	4.537688	2.632892	1.499658
C	4.618110	1.252890	1.402084
C	3.490905	0.501889	1.108561
C	1.303548	-0.768870	-0.278117
C	1.811343	-0.613280	-1.562625
C	1.971071	-1.717571	-2.380876
C	1.619131	-2.982089	-1.928671
C	1.124772	-3.137921	-0.642891
C	0.979010	-2.036799	0.187337
H	-1.435166	-1.230266	2.817021
H	-3.515492	-1.701429	4.013089
H	-5.680317	-0.867404	3.146276
H	-5.721093	0.464609	1.059207
H	-3.635377	0.965098	-0.133546
H	-0.643212	2.269920	-0.974289
H	-0.663483	2.338984	-3.438600
H	-1.320817	0.334653	-4.730099
H	-1.960662	-1.736822	-3.537154
H	-1.899893	-1.814711	-1.072697
H	1.247803	3.020288	0.812235
H	3.239755	4.335520	1.362241
H	5.417286	3.216570	1.735341
H	5.562357	0.750484	1.565459
H	3.563842	-0.575792	1.043612
H	2.065159	0.375865	-1.919544
H	2.357296	-1.588369	-3.383043
H	1.735584	-3.842591	-2.573867
H	0.862541	-4.121804	-0.276683
H	0.611410	-2.163745	1.197892

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C2	1.203926
C2	N16	1.392273
C2	N3	1.392500
N3	C10	1.417852
N3	C4	1.414910
C4	C5	1.392045
C4	C9	1.390796
C5	C6	1.384005
C5	H29	1.081370
C6	H30	1.082032
C6	C7	1.387492
C7	H31	1.081617
C7	C8	1.385549
C8	C9	1.386235
C8	H32	1.082029
C9	H33	1.082096
C10	C11	1.389115
C10	C15	1.389920
C11	H34	1.082737
C11	C12	1.386537
C12	H35	1.082092
C12	C13	1.386238
C13	H36	1.081799
C13	C14	1.388377
C14	C15	1.383831
C14	H37	1.081734
C15	H38	1.081766
N16	C17	1.415041
N16	C23	1.417365
C17	C18	1.391397
C17	C22	1.390297
C18	C19	1.384280
C18	H39	1.081641
C19	H40	1.081964
C19	C20	1.387484
C20	C21	1.385783
C20	H41	1.081628
C21	H42	1.081991
C21	C22	1.385911
C22	H43	1.082097
C23	C28	1.389106
C23	C24	1.389973
C24	C25	1.383657
C24	H44	1.081768
C25	H45	1.081759
C25	C26	1.388293
C26	C27	1.386328
C26	H46	1.081805
C27	C28	1.386721
C27	H47	1.082081
C28	H48	1.082805

Total SCF energy

	Value	Units
Total Energy	-1146.95942797	Eh
Nuclear Repulsion	2536.37679277	Eh
Electronic Energy	-3683.33622074	Eh
One Electron Energy	-6598.47169620	Eh
Two Electron Energy	2915.13547546	Eh
Potential Energy	-2285.15196617	Eh
Kinetic Energy	1138.19253820	Eh
Virial Ratio	2.00770247

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.31079	-0.21636	0.09442
y	-2.62652	1.95358	-0.67294
z	-5.49825	4.07899	-1.41926
μ [Debye]			3.99965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1146.95942797	Eh
Dispersion correction	-0.04318343	Eh
Final Single Point Energy	-1146.9293474	Eh
Nuclear Repulsion	2536.37679277	Eh

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