/intermolecular_interactions/complex-complex/carboxylates_opposite_side/CH_pi_pi_pi_2rings_1Hbond CH_pi_pi_pi_2rings

ATOM INFO

Atomic coordinates [Å] (optimized)

112
/intermolecular_interactions/complex-complex/carboxylates_opposite_side/CH_pi_pi_pi_2rings_1Hbond CH_pi_pi_pi_2rings_1Hbond
C	-3.166643	3.083845	-3.707488
O	0.804869	-1.055411	-2.026041
O	-5.000183	-1.836651	-2.061372
C	-2.577912	1.827822	-3.780963
O	-3.013421	-1.053490	-2.838484
N	-2.811924	1.008238	-4.833295
H	1.892140	-4.237532	-5.187385
H	-2.576092	-9.123601	-9.609553
C	-3.622676	1.425041	-5.829452
C	-2.842911	-9.582305	-7.503912
C	-3.537093	-9.222313	-6.350737
C	-4.444874	-8.175808	-6.410817
N	-4.676337	-7.495812	-7.553501
C	-4.015621	-7.844480	-8.682753
C	-3.092425	-8.881245	-8.680588
H	-3.380845	-9.742658	-5.405768
H	-5.002596	-7.861529	-5.530060
H	-4.222366	-7.250678	-9.581185
C	0.930365	-4.489891	-3.256708
C	-0.110472	-4.035427	-2.456834
C	-0.970097	-3.059074	-2.939127
N	-0.864412	-2.567078	-4.194051
C	0.165445	-2.992320	-4.961610
C	1.075304	-3.940408	-4.529566
H	-0.240585	-4.392120	-1.435449
H	-1.755000	-2.614479	-2.325879
H	0.243029	-2.556100	-5.954328
C	-4.238364	2.667523	-5.807324
H	-2.950074	3.709856	-2.841558
H	-1.884029	1.461045	-3.010319
H	-3.779388	0.741032	-6.660918
C	-2.684458	-1.441978	-7.428868
C	-2.544205	-1.506384	-8.809220
C	-1.358834	-1.039497	-9.381802
C	-0.351899	-0.489214	-8.587647
H	-3.327168	-1.960496	-9.431315
Ru	-5.925018	-5.858200	-7.694538
H	-1.621071	-4.640273	-5.475908
H	-1.230500	-1.096584	-10.463276
H	-1.250521	-4.479506	-9.768606
H	-0.159023	-4.500097	-7.503817
C	-3.942236	-4.592945	-10.291015
H	0.554744	-0.093578	-9.044684
C	-3.878289	-1.756770	-6.647534
N	-3.689119	-1.614583	-5.298815
C	-4.690690	-1.701528	-4.407729
C	-5.985887	-1.933624	-4.842980
H	-4.887489	2.956996	-6.633782
C	-6.213851	-2.073681	-6.214141
C	-5.161403	-2.009630	-7.126959
Ru	-1.957052	-0.871433	-4.741628
H	-5.327587	-2.131075	-8.197683
C	2.103284	0.784326	-4.147625
C	-9.290230	-2.776396	-9.358482
C	-8.155692	-3.093807	-10.097777
O	-0.381492	0.904681	-1.925668
C	-7.168288	-3.892656	-9.536545
N	-7.258206	-4.355461	-8.268942
C	-8.361380	-4.042870	-7.549499
C	-9.390539	-3.267231	-8.058115
H	-8.020165	-2.742092	-11.120617
H	-6.276768	-4.151200	-10.104718
H	-8.410141	-4.424498	-6.531783
H	-6.785294	-1.985124	-4.103540
H	-7.226758	-2.208205	-6.583080
C	-4.229869	-1.512227	-2.971920
C	0.811688	0.302284	-3.878641
N	-0.030841	-0.006225	-4.888895
C	0.410603	0.074011	-6.193896
C	1.674579	0.561034	-6.498758
C	2.524733	0.940878	-5.455760
C	0.349185	0.034046	-2.455558
H	1.999705	0.632656	-7.535280
H	3.518888	1.332884	-5.677244
H	-10.258424	-3.054740	-7.433400
H	2.754635	1.017310	-3.305574
C	-0.517483	-0.442038	-7.203651
C	-9.459458	-7.930441	-7.003832
C	-8.318517	-7.403865	-7.591075
N	-7.443227	-6.719941	-6.838688
C	-7.600506	-6.495281	-5.493856
C	-8.731775	-7.021002	-4.869218
C	-9.657460	-7.737494	-5.630744
C	-7.920170	-7.486387	-9.068794
H	-8.893582	-6.867004	-3.802436
H	-10.546788	-8.143979	-5.147063
H	-10.168610	-8.469243	-7.633237
C	-6.495744	-5.729965	-4.914536
N	-5.555325	-5.364688	-5.854922
C	-4.325569	-4.910363	-5.489598
C	-4.053941	-4.646065	-4.151894
C	-5.049561	-4.857659	-3.196985
C	-6.263479	-5.433253	-3.573569
H	-3.084202	-4.251316	-3.856025
H	-4.876589	-4.569401	-2.160879
H	-7.018672	-5.665505	-2.822612
C	-3.421350	-4.772512	-6.628792
N	-4.006585	-4.862133	-7.869739
C	-3.230423	-4.692124	-8.960011
C	-1.838015	-4.563988	-8.854518
C	-1.242837	-4.562473	-7.605266
C	-2.050111	-4.638615	-6.472352
O	-4.088817	-5.645485	-10.945101
O	-4.324153	-3.406550	-10.533327
O	-8.660848	-8.105931	-9.830806
O	-6.803439	-6.876172	-9.375246
N	-1.653601	-0.950708	-6.652556
C	-4.012571	3.515446	-4.725378
H	-2.119894	-10.399154	-7.483796
H	-10.085077	-2.163972	-9.786617
H	-4.486780	4.497111	-4.679940
H	1.633201	-5.238588	-2.889108

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-717.596896	eV
Kinetic Energy	617.303570	eV
Coulomb (Steric+OrbInt) Energy	58.302029	eV
XC Energy	-720.395411	eV
Dispersion Energy	-10.574460	eV
Total Bonding Energy	-772.961168	eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)


Sum-of-Fragments:	0.00000000040819
Orthogonalized Fragments:	0.00039210207270
SCF:	0.00086383792939

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X	Y	Z	Total
-0.41483330	-0.68797704	-0.13362139	0.700833

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
63.72812990	-24.08638006	-55.14895282	36.45237408	-78.11659350	-100.18050398

Timing

Factor
Cpu	10583.32941600
System	119.28745500
Elapsed	10915.91333103

Input file

Report data

This HTML file

Title:	/intermolecular_interactions/complex-complex/carboxylates_opposite_side/CH_pi_pi_pi_2rings_1Hbond CH_pi_pi_pi_2rings_1Hbond
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/95053
Program:	AMS 2021.101
Author:	Nicaso, Marco
Formula:	C54H38N10O8Ru2
Calculation type:	Geometry optimization (Phase gas)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

Quadrupole moment

Timing

Input file

Charge:	0
Multiplicity:	1