/intermolecular_interactions/complex-complex/carboxylates_opposite_side/CH_pi_pi_pi_1lateral_1Hbond CH_pi_pi_pi_1lateral

ATOM INFO

Atomic coordinates [Å] (optimized)

112
/intermolecular_interactions/complex-complex/carboxylates_opposite_side/CH_pi_pi_pi_1lateral_1Hbond CH_pi_pi_pi_1lateral_1Hbond
O	-5.313162	-3.087913	5.602102
N	-4.577666	0.210484	10.042339
N	0.642000	-0.192952	14.291752
C	-2.205725	-4.255059	16.030441
C	-3.612088	-4.398080	7.887679
C	-3.542884	1.938587	11.879459
C	-4.745540	1.293851	12.159120
O	-1.694940	0.784840	8.124683
O	-3.676430	-0.209389	7.628849
O	-5.611209	-0.925734	4.900979
C	-3.944726	-3.053935	7.984138
N	-4.998592	-2.629009	8.716906
C	-5.798603	-3.558334	9.288221
C	-5.538602	-4.914852	9.206286
H	-2.752383	-4.684143	7.282296
H	-3.383912	-2.271406	7.471801
H	-6.662530	-3.184871	9.832759
C	-5.172473	-2.842705	12.488305
C	-3.994871	-2.622186	11.780152
O	-3.981755	-0.371603	16.279861
O	-5.702744	0.468365	15.024822
O	0.776401	0.388336	17.756341
O	-0.935757	-0.195574	16.378634
C	-2.054889	-2.913874	15.708934
N	-1.218719	-2.523015	14.717277
C	-0.506943	-3.448111	14.041557
C	-0.614078	-4.802537	14.322228
H	-2.893640	-4.531515	16.829607
H	-2.610919	-2.111319	16.207292
H	0.152606	-3.080278	13.256682
H	0.008901	-1.529189	8.734094
C	1.282498	-0.214972	13.078126
C	-1.764507	4.298698	14.444597
C	-0.883112	3.736971	13.522129
C	-5.414841	-2.092005	13.625659
C	-0.789723	2.356730	13.435540
N	-1.521243	1.536337	14.220108
Ru	-5.588958	-0.635241	8.585215
H	-5.268830	1.453056	13.105152
H	-0.273658	4.358095	12.865141
H	-1.906983	2.170390	10.443346
H	1.744062	-0.642277	10.293189
H	-3.168221	2.674349	12.585046
C	-2.851707	0.452592	8.400350
H	-0.131753	1.883599	12.708673
H	-2.900646	1.366689	15.774785
C	3.283907	0.468109	14.226928
C	0.304307	0.119057	16.652171
H	3.178648	0.113100	12.095197
H	4.341043	0.736121	14.201176
H	3.052688	0.771094	16.386114
C	0.403572	-0.620520	11.982687
C	-2.358895	2.073465	15.138461
N	-0.892605	-0.840749	12.399440
Ru	-1.276937	-0.512600	14.272942
H	-3.779404	-3.160835	10.862799
C	-6.642223	3.812054	6.963114
C	-6.780282	3.537387	8.321890
C	-3.061050	-1.728599	12.284965
C	-6.511559	2.256591	8.780758
N	-6.117820	1.265123	7.953028
C	-5.987794	1.518988	6.629646
C	-6.245661	2.782953	6.113811
C	-2.509289	3.448176	15.258474
H	-7.092140	4.303898	9.031410
H	-6.609926	2.012535	9.836360
H	-5.699055	0.674592	5.987740
H	-0.022527	-5.517726	13.750620
H	-6.354736	-2.161660	14.172260
C	-4.432049	-1.218847	14.106405
H	-5.898165	-3.575935	12.136748
C	-4.728301	-0.298718	15.279180
C	-1.803086	-1.453187	11.596131
C	-1.481419	-5.217651	15.330250
H	-6.218228	-5.620529	9.684440
C	-1.481079	-1.737046	10.274711
C	-0.221233	-1.388513	9.789127
H	-3.209057	3.834565	15.999886
C	0.738653	-0.860425	10.652394
H	-6.127999	2.940856	5.041517
H	-2.218808	-2.188577	9.615416
C	2.586921	0.487372	15.441708
C	-8.368685	-2.587106	5.748482
C	-7.214933	-1.988018	6.279586
N	-7.222850	-1.461759	7.524000
C	2.636833	0.118754	13.040790
C	-8.351711	-1.586239	8.308163
C	-9.515141	-2.160579	7.812971
C	-9.526011	-2.650121	6.503974
C	-5.904564	-1.982118	5.509022
H	-10.399813	-2.236299	8.443004
H	-10.433317	-3.098632	6.095738
H	-8.319989	-3.003464	4.742563
C	-8.210876	-1.121161	9.690434
N	-6.950601	-0.680592	9.961370
C	-6.607494	-0.157393	11.190284
C	-4.411396	-5.349050	8.508810
C	-7.536760	-0.147631	12.223985
C	-8.817422	-0.645472	11.975730
C	-9.165549	-1.114637	10.705816
H	-7.238918	0.222701	13.209858
H	-9.557756	-0.652929	12.776411
H	-10.177036	-1.469805	10.511172
C	-5.268747	0.424892	11.205029
C	-3.402050	0.801776	9.775692
C	-2.848342	1.681440	10.694737
N	-3.232111	-1.108598	13.501226
C	1.243610	0.143318	15.443958
H	-1.588617	-6.277070	15.567756
H	-4.179939	-6.412173	8.430953
H	-6.843658	4.811570	6.574435
H	-1.866015	5.381805	14.527830

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-717.415152	eV
Kinetic Energy	617.438426	eV
Coulomb (Steric+OrbInt) Energy	57.722599	eV
XC Energy	-720.281904	eV
Dispersion Energy	-10.488968	eV
Total Bonding Energy	-773.024998	eV

Fit Test

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


Sum-of-Fragments:	0.00000000040805
Orthogonalized Fragments:	0.00037999992317
SCF:	0.00085633866175

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
-0.24847393	-0.75384217	0.04830312	0.755388

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
80.56825938	10.87120099	-15.65564087	75.37272592	-47.66796684	-155.94098530

Timing

Factor
Cpu	14293.86131000
System	158.34589600
Elapsed	14730.88276291

Input file

Report data

This HTML file

Title:	/intermolecular_interactions/complex-complex/carboxylates_opposite_side/CH_pi_pi_pi_1lateral_1Hbond CH_pi_pi_pi_1lateral_1Hbond
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/95057
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