/intermolecular_interactions/complex-complex/carboxylates_opposite_side/CH_pi_pi_pi_1lateral_2Hbonds CH_pi_pi_pi_1lateral

ATOM INFO

Atomic coordinates [Å] (optimized)

112
/intermolecular_interactions/complex-complex/carboxylates_opposite_side/CH_pi_pi_pi_1lateral_2Hbonds CH_pi_pi_pi_1lateral_2Hbonds
O	-5.904758	-1.227684	6.140878
N	-4.561432	-0.115484	9.436119
N	0.613898	-0.025468	14.870140
C	-1.749619	-4.424973	15.973709
C	-4.344863	-4.714544	7.995871
C	-2.994237	1.511670	11.062786
C	-4.223413	1.051236	11.530057
O	-2.269495	-1.523683	7.948673
O	-2.829003	0.323497	6.728424
O	-7.150656	-1.905262	4.363256
C	-4.648636	-3.361653	7.922005
N	-5.769526	-2.857127	8.485374
C	-6.631027	-3.704843	9.092121
C	-6.394861	-5.067895	9.178242
H	-3.416375	-5.066041	7.545322
H	-3.972781	-2.653857	7.442806
H	-7.523482	-3.267270	9.535473
C	-4.310607	-2.873031	11.438511
C	-3.080656	-2.396369	10.990412
O	-4.603418	-1.756395	15.757338
O	-5.049683	0.157457	14.593187
O	-0.296471	0.556018	18.215347
O	-1.507823	-0.119767	16.413481
C	-1.862793	-3.092073	15.598807
N	-0.921009	-2.496552	14.831132
C	0.151167	-3.214739	14.430032
C	0.320601	-4.545900	14.777972
H	-2.538684	-4.862857	16.585149
H	-2.733616	-2.490920	15.880434
H	0.884682	-2.700821	13.812032
H	1.572996	-1.020715	9.282208
C	1.576106	-0.018202	13.892585
C	-2.132633	4.245241	13.937103
C	-0.961696	3.723238	13.390094
C	-4.789791	-2.472670	12.673134
C	-0.730977	2.359023	13.472014
N	-1.598161	1.511983	14.071712
Ru	-6.183305	-0.840564	8.241314
H	-4.579594	1.286424	12.532201
H	-0.230486	4.360728	12.892988
H	-1.569363	1.419787	9.437852
H	2.800769	-0.282352	11.324063
H	-2.400867	2.191626	11.668680
C	-2.764259	-0.368225	7.764655
H	0.161871	1.920059	13.030754
H	-3.400049	1.308559	15.103818
C	3.135677	0.704761	15.576102
C	-0.414579	0.254560	17.028395
H	3.668720	0.367486	13.506214
H	4.148042	0.994777	15.861146
H	2.283044	0.976739	17.577215
C	1.054649	-0.418542	12.582952
C	-2.719296	2.018337	14.633378
N	-0.290936	-0.723257	12.616034
Ru	-1.188634	-0.505382	14.319552
H	-2.709300	-2.620665	9.990990
C	-6.719768	3.825611	7.009853
C	-7.683947	3.205916	7.802542
C	-2.323807	-1.612232	11.850788
C	-7.518142	1.872892	8.145410
N	-6.451915	1.151435	7.735056
C	-5.512436	1.744347	6.962223
C	-5.623224	3.078607	6.590993
C	-3.016951	3.372960	14.564160
H	-8.561766	3.745055	8.157904
H	-8.249628	1.359926	8.766792
H	-4.647371	1.137554	6.670402
H	1.203007	-5.082215	14.429622
H	-5.753703	-2.815050	13.049929
C	-4.028951	-1.604015	13.467676
H	-4.886186	-3.558636	10.822766
C	-4.604234	-1.022048	14.748420
C	-0.948722	-1.219562	11.534824
C	-0.646207	-5.167719	15.565752
H	-7.121576	-5.706108	9.680979
C	-0.293228	-1.325737	10.310774
C	1.053162	-0.959208	10.238885
H	-3.945200	3.726913	15.013351
C	1.740544	-0.530003	11.376528
H	-4.838184	3.514147	5.972696
H	-0.844904	-1.636140	9.416280
C	2.115756	0.695435	16.536951
C	-9.530773	-2.038124	6.086842
C	-8.246677	-1.662234	6.451617
N	-7.996622	-1.317278	7.724079
C	2.872772	0.351961	14.250804
C	-8.940694	-1.320831	8.719354
C	-10.244332	-1.689562	8.386128
C	-10.532491	-2.044263	7.066526
C	-7.009696	-1.601034	5.547130
H	-11.026164	-1.702527	9.145684
H	-11.550382	-2.333373	6.801082
H	-9.717623	-2.320705	5.050221
C	-8.394966	-0.917124	10.017841
N	-7.049461	-0.615995	9.959729
C	-6.372345	-0.113757	11.026100
C	-5.223846	-5.587717	8.629238
C	-7.007443	0.005195	12.259446
C	-8.352637	-0.359350	12.357366
C	-9.059952	-0.796064	11.235106
H	-6.439969	0.317395	13.143802
H	-8.855042	-0.290361	13.322869
H	-10.119487	-1.041555	11.307411
C	-5.000673	0.270226	10.685177
C	-3.318040	0.234025	9.045573
C	-2.535317	1.096068	9.825687
N	-2.785849	-1.235306	13.093931
C	0.839360	0.318299	16.147490
H	-0.539845	-6.214887	15.852535
H	-5.004364	-6.654407	8.693001
H	-6.824085	4.873786	6.725841
H	-2.347598	5.313101	13.877347

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-716.765363	eV
Kinetic Energy	616.707562	eV
Coulomb (Steric+OrbInt) Energy	57.110096	eV
XC Energy	-720.044035	eV
Dispersion Energy	-10.236394	eV
Total Bonding Energy	-773.228134	eV

Fit Test

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


Sum-of-Fragments:	0.00000000040617
Orthogonalized Fragments:	0.00176957061180
SCF:	0.00467334283215

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
0.09764197	0.04406443	0.07813681	0.089705

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
109.35717058	1.35785041	16.62814159	65.57811993	-20.24918169	-174.93529052

Timing

Factor
Cpu	1239.22544600
System	33.00606200
Elapsed	1320.23206711

Input file

Report data

This HTML file

Title:	/intermolecular_interactions/complex-complex/carboxylates_opposite_side/CH_pi_pi_pi_1lateral_2Hbonds CH_pi_pi_pi_1lateral_2Hbonds
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/95055
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