/intermolecular_interactions/complex-complex/carboxylates_same_side/CH_pi_pi_pi_1lateral_noHbond CH_pi_pi_pi_1lateral

ATOM INFO

Atomic coordinates [Å] (optimized)

112
/intermolecular_interactions/complex-complex/carboxylates_same_side/CH_pi_pi_pi_1lateral_noHbond CH_pi_pi_pi_1lateral_noHbond
N	-5.372304	-4.652218	-6.881442
C	-3.845455	-2.373030	-11.135373
C	-6.477522	-8.124286	-12.524566
C	-7.353975	-7.747566	-11.503171
C	-5.150695	-7.740959	-12.450759
O	-3.096870	-5.470461	-11.921555
O	-2.454524	-7.226584	-10.593416
H	0.420453	-3.687734	-4.342698
O	-1.966600	-3.942558	-6.415887
C	-0.810871	-3.617168	-2.560109
C	-1.864357	-2.939018	-1.940806
C	-2.462378	-1.884000	-2.604166
N	-2.063379	-1.487970	-3.837832
C	-1.030341	-2.124145	-4.424742
C	-0.396384	-3.199489	-3.813737
H	-2.221609	-3.220244	-0.950022
H	-3.284855	-1.329566	-2.156535
H	-0.732392	-1.757352	-5.403876
O	-3.072312	-5.082781	-8.036951
C	-3.912642	-3.426006	-10.230899
N	-5.096544	-3.915918	-9.803441
C	-6.241980	-3.394809	-10.301070
C	-6.240058	-2.350421	-11.208329
H	-2.863953	-1.998599	-11.420604
H	-3.018673	-3.871717	-9.800542
H	-7.171618	-3.836811	-9.946750
H	-10.783294	-6.305694	-7.908844
C	-6.653737	-4.623559	-6.396574
C	-4.040531	-9.715308	-6.239779
C	-5.145531	-8.969066	-5.833844
C	-6.859579	-7.029061	-10.422127
C	-5.455845	-7.801813	-6.514983
N	-4.722555	-7.363693	-7.560567
C	-3.648145	-8.081321	-7.964619
C	-3.291427	-9.259982	-7.320676
C	-6.869397	-4.103917	-5.119121
Ru	-2.798640	0.258197	-4.707780
H	-2.898232	2.525836	-0.172364
H	-5.766309	-9.280895	-4.993748
H	1.105261	2.240228	-1.751518
H	-0.457513	3.015757	0.054740
C	0.453025	0.933358	-4.060784
H	-6.309565	-7.193976	-6.220870
H	-3.097453	-7.704833	-8.839209
C	-5.783347	-3.623820	-4.388874
C	-2.988319	-4.406007	-6.920065
H	-7.874373	-4.083306	-4.696931
H	-5.941626	-3.212075	-3.391123
H	-3.620858	-3.317587	-4.376530
C	-7.611028	-5.260289	-7.298206
N	-7.011338	-5.799219	-8.423827
Ru	-5.095864	-5.590978	-8.569477
H	-8.410660	-8.003531	-11.556109
C	-3.374006	4.499713	-6.991571
C	-4.497039	3.823389	-6.518498
H	-9.468958	-5.005647	-6.237280
C	-4.325342	2.620882	-5.849546
N	-3.104515	2.083966	-5.640357
C	-2.006475	2.732343	-6.094304
C	-2.118455	3.941788	-6.769385
H	-5.503209	4.216311	-6.665343
H	-5.181027	2.064492	-5.470932
H	-1.031307	2.274770	-5.873946
H	-7.187762	-1.956747	-11.576636
H	-4.443071	-7.976610	-13.245366
C	-4.686565	-7.021309	-11.336966
H	-6.845863	-8.696506	-13.377605
C	-3.252944	-6.528432	-11.263055
C	-7.707723	-6.542235	-9.332991
C	-5.017167	-1.825381	-11.635060
C	-9.075046	-6.734006	-9.154532
C	-9.711457	-6.164721	-8.048491
H	-2.420042	-9.806497	-7.682270
C	-8.979044	-5.431052	-7.112925
H	-1.207158	4.430576	-7.114676
H	-9.645671	-7.325840	-9.868988
C	-4.490498	-3.670233	-4.924645
C	-5.063659	-1.337321	-7.812921
C	-4.010875	-0.909993	-7.023716
N	-4.240262	-0.535168	-5.754956
C	-5.489759	-0.513377	-5.192931
C	-6.570311	-0.959676	-5.954991
C	-6.349710	-1.384107	-7.263732
C	-2.555026	-0.757384	-7.449193
H	-7.575048	-0.965184	-5.532534
H	-7.186235	-1.732749	-7.870152
H	-4.857842	-1.595570	-8.845932
C	-5.497294	0.072797	-3.855860
N	-4.249467	0.527056	-3.462699
C	-4.059732	1.219828	-2.301173
C	-5.143034	1.444890	-1.456060
C	-6.404670	0.958770	-1.809738
C	-6.586438	0.276614	-3.015136
H	-5.010076	1.996729	-0.526314
H	-7.254122	1.126248	-1.147409
H	-7.574462	-0.080015	-3.305799
C	-2.661036	1.604331	-2.105526
N	-1.801616	1.251049	-3.125258
C	-0.474299	1.456354	-2.978740
C	0.028452	2.092446	-1.831095
C	-0.835615	2.507091	-0.833626
C	-2.202589	2.244597	-0.961078
O	0.920833	-0.193263	-3.765764
O	0.625986	1.684596	-5.051052
O	-2.244950	-1.096578	-8.590941
O	-1.766471	-0.247715	-6.535167
N	-5.522313	-6.703757	-10.324143
C	-4.312138	-4.201597	-6.189786
H	-0.322416	-4.455671	-2.061456
H	-4.987288	-0.996736	-12.344037
H	-3.478953	5.446736	-7.523332
H	-3.771674	-10.636878	-5.721166

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-716.006472	eV
Kinetic Energy	617.266851	eV
Coulomb (Steric+OrbInt) Energy	55.542232	eV
XC Energy	-718.953660	eV
Dispersion Energy	-10.044276	eV
Total Bonding Energy	-772.195324	eV

Fit Test

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


Sum-of-Fragments:	0.00000000040757
Orthogonalized Fragments:	0.00040020743490
SCF:	0.00086627473700

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
-8.98571119	-0.08759917	3.63569552	3.636751

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
144.76018461	68.32590456	148.47603535	9.94371356	-31.21664799	-154.70389816

Timing

Factor
Cpu	14763.02263100
System	79.21295000
Elapsed	14967.10369301

Input file

Report data

This HTML file

Title:	/intermolecular_interactions/complex-complex/carboxylates_same_side/CH_pi_pi_pi_1lateral_noHbond CH_pi_pi_pi_1lateral_noHbond
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/95049
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