/intermolecular_interactions/complex-complex/carboxylates_opposite_side/CH_pi_pi_pi_1lateral_noHbond CH_pi_pi_pi_1lateral

ATOM INFO

Atomic coordinates [Å] (optimized)

112
/intermolecular_interactions/complex-complex/carboxylates_opposite_side/CH_pi_pi_pi_1lateral_noHbond CH_pi_pi_pi_1lateral_noHbond
N	-4.932230	-5.192415	-6.844617
C	-6.850637	-9.782651	-7.562333
C	-5.725687	-7.211952	-13.209996
C	-4.570651	-6.899698	-12.488489
C	-6.959080	-7.068043	-12.601791
O	-8.846054	-7.313775	-9.871214
O	-8.860282	-5.294394	-10.951556
H	-1.704960	-4.391427	-0.386743
O	-7.963394	-4.957959	-5.095693
C	-0.336773	-4.581901	-2.065094
C	-0.015766	-4.067368	-3.314398
C	-0.776676	-3.035699	-3.848799
N	-1.839261	-2.522950	-3.190161
C	-2.138513	-3.005387	-1.961698
C	-1.418020	-4.031939	-1.375089
H	0.845804	-4.427990	-3.875810
H	-0.565106	-2.599003	-4.823185
H	-2.988904	-2.554410	-1.454218
O	-7.490207	-5.532717	-7.244102
C	-6.788663	-8.478622	-8.038790
N	-5.682103	-7.720050	-7.858585
C	-4.621448	-8.245886	-7.207476
C	-4.627672	-9.539713	-6.708808
H	-7.762586	-10.355556	-7.732719
H	-7.616301	-8.023176	-8.602956
H	-3.749891	-7.605656	-7.085621
H	-0.218262	-5.422946	-10.118381
C	-3.568890	-5.085460	-6.836167
C	-6.872530	-1.498356	-10.554208
C	-5.540928	-1.910034	-10.524650
C	-4.690138	-6.493226	-11.166212
C	-5.217747	-3.105156	-9.903522
N	-6.154347	-3.880343	-9.309282
C	-7.448887	-3.489847	-9.343584
C	-7.833683	-2.304977	-9.955601
C	-2.923876	-4.889013	-5.618030
Ru	-2.723657	-0.818485	-3.973148
H	-1.984807	1.501890	0.472381
H	-4.744296	-1.308745	-10.962072
H	1.630107	1.332695	-1.871291
H	0.428787	2.088854	0.201323
C	0.598175	-0.058386	-3.971205
H	-4.184206	-3.429667	-9.825977
H	-8.163321	-4.147681	-8.853402
C	-3.684677	-4.819813	-4.451911
C	-7.179294	-5.213676	-6.016636
H	-1.839228	-4.816834	-5.577602
H	-3.184665	-4.711587	-3.492834
H	-5.705940	-4.857446	-3.615101
C	-2.972563	-5.325877	-8.147128
N	-3.894903	-5.740048	-9.085501
Ru	-5.744284	-5.759890	-8.528068
H	-3.589260	-6.968735	-12.954190
C	-3.823503	3.296043	-6.302905
C	-4.827243	2.604506	-5.627689
H	-0.914662	-4.801463	-7.805397
C	-4.499158	1.450282	-4.933476
N	-3.236868	0.970768	-4.890219
C	-2.253684	1.638057	-5.538305
C	-2.523569	2.801969	-6.247780
H	-5.861699	2.948057	-5.636538
H	-5.261824	0.886848	-4.399855
H	-1.236605	1.227132	-5.456660
H	-3.747037	-9.916785	-6.188566
H	-7.887644	-7.251093	-13.142024
C	-7.038525	-6.661012	-11.259637
H	-5.650392	-7.543417	-14.246921
C	-8.389422	-6.409320	-10.610646
C	-3.539503	-6.095288	-10.349842
C	-5.763654	-10.327494	-6.884947
C	-2.203548	-5.999117	-10.731805
C	-1.258874	-5.534652	-9.813938
H	-8.892028	-2.046064	-9.974191
C	-1.640164	-5.196269	-8.514882
H	-1.699742	3.305568	-6.754347
H	-1.899731	-6.261649	-11.744272
C	-5.078905	-4.913208	-4.504852
C	-5.604601	-2.089582	-6.667619
C	-4.385840	-1.857401	-6.052288
N	-4.348116	-1.600087	-4.734929
C	-5.466263	-1.574789	-3.946141
C	-6.698486	-1.895544	-4.517670
C	-6.763964	-2.133637	-5.888812
C	-3.012691	-1.838773	-6.709460
H	-7.603553	-1.936257	-3.912737
H	-7.724106	-2.368018	-6.347908
H	-5.627260	-2.230239	-7.740803
C	-5.204045	-1.023399	-2.615304
N	-3.914867	-0.544682	-2.476741
C	-3.503318	0.134765	-1.369639
C	-4.392150	0.318522	-0.312905
C	-5.687951	-0.193048	-0.410183
C	-6.101469	-0.859458	-1.566020
H	-4.080349	0.851939	0.583998
H	-6.384399	-0.063525	0.418390
H	-7.116510	-1.246522	-1.651589
C	-2.103313	0.557121	-1.459604
N	-1.453318	0.219665	-2.628823
C	-0.131727	0.472400	-2.748450
C	0.564890	1.148472	-1.733530
C	-0.098010	1.549901	-0.587835
C	-1.449972	1.231704	-0.436330
O	1.189333	-1.139724	-3.717279
O	0.531673	0.626722	-5.018514
O	-2.910308	-2.245018	-7.872597
O	-2.038003	-1.414413	-5.948892
N	-5.919017	-6.419372	-10.542960
C	-5.685798	-5.102404	-5.736344
H	0.251933	-5.387399	-1.623970
H	-5.797138	-11.348620	-6.501644
H	-4.053785	4.205529	-6.860036
H	-7.153978	-0.563188	-11.040855

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-716.554615	eV
Kinetic Energy	617.663394	eV
Coulomb (Steric+OrbInt) Energy	56.159247	eV
XC Energy	-719.796899	eV
Dispersion Energy	-10.147151	eV
Total Bonding Energy	-772.676024	eV

Fit Test

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


Sum-of-Fragments:	0.00000000040770
Orthogonalized Fragments:	0.00038813973215
SCF:	0.00086084890298

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
1.63060807	1.20036639	3.09847347	3.322863

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-83.27908401	-107.34849641	-101.80497742	75.74606980	-36.62693559	7.53301421

Timing

Factor
Cpu	19291.35763400
System	167.22245000
Elapsed	19714.20007610

Input file

Report data

This HTML file

Title:	/intermolecular_interactions/complex-complex/carboxylates_opposite_side/CH_pi_pi_pi_1lateral_noHbond CH_pi_pi_pi_1lateral_noHbond
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/95054
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