/intermolecular_interactions/complex-complex/carboxylates_same_side/CH_pi_pi_pi_2rings_2Hbonds CH_pi_pi_pi_2rings

ATOM INFO

Atomic coordinates [Å] (optimized)

112
/intermolecular_interactions/complex-complex/carboxylates_same_side/CH_pi_pi_pi_2rings_2Hbonds CH_pi_pi_pi_2rings_2Hbonds
C	-13.025490	-0.319860	-3.565445
O	-11.187093	-3.224435	-0.935441
O	-12.327041	-6.235989	-3.549184
C	-12.260323	-1.442333	-3.271533
O	-13.391759	-4.224856	-3.346520
N	-10.917229	-1.353384	-3.133450
H	-6.262374	-6.369773	-0.991766
H	-6.585120	-0.527207	1.317031
C	-10.313840	-0.154279	-3.282467
H	-12.997612	1.810410	-3.944285
H	-8.848902	-1.471928	1.959482
C	-7.364962	-1.879767	-3.140337
H	-7.828812	-8.320163	-0.688104
N	-8.390320	-2.571257	-3.757987
C	-12.410752	0.918865	-3.717817
H	-12.819080	-5.353996	-6.486423
H	-11.208776	-4.694007	-8.292817
C	-12.551623	-5.021812	-3.819812
C	-8.197685	-7.355361	-1.039043
C	-9.548432	-7.162225	-1.309236
C	-9.992619	-5.926881	-1.762755
N	-9.135513	-4.904523	-1.985279
C	-7.828802	-5.076668	-1.680342
C	-7.326261	-6.280825	-1.213448
H	-10.279414	-7.959974	-1.176069
H	-11.043391	-5.762811	-1.998616
H	-7.178001	-4.215597	-1.823318
C	-11.026639	0.998453	-3.573639
H	-14.104109	-0.438816	-3.670193
H	-12.710200	-2.441162	-3.167064
H	-9.232561	-0.127041	-3.160656
C	-8.454366	-2.715679	-5.110793
C	-7.441326	-2.183333	-5.901889
C	-6.367729	-1.528863	-5.299727
C	-6.326554	-1.368913	-3.913181
H	-7.497712	-2.269677	-6.982587
C	-9.257765	-2.114569	-0.034946
N	-8.806448	-2.189906	-1.296977
H	-5.566807	-1.121127	-5.916298
C	-7.592446	-1.697582	-1.705542
C	-6.776631	-1.085698	-0.753045
C	-7.220684	-1.001417	0.567965
H	-5.510696	-0.822027	-3.440512
C	-9.654827	-3.421307	-5.554153
N	-10.528871	-3.812578	-4.559440
C	-11.639335	-4.494590	-4.912567
C	-11.919579	-4.782616	-6.256667
H	-10.495901	1.944498	-3.681075
C	-11.045993	-4.393241	-7.256139
C	-9.892243	-3.699686	-6.892116
Ru	-9.888640	-3.083872	-2.642611
H	-9.173805	-3.394906	-7.646560
C	-8.470039	-1.518092	0.937767
C	-10.650682	-2.729545	0.150925
H	-5.805303	-0.679999	-1.036111
O	-11.141965	-2.704193	1.278431
C	-5.929059	-10.105615	-8.500689
O	-6.611406	-6.503939	-10.801768
O	-10.560467	-6.509249	-9.553993
C	-6.443610	-8.832708	-8.717663
O	-9.252282	-8.377990	-9.679002
N	-5.772083	-7.730615	-8.311259
H	-10.270372	-3.377676	-11.267518
H	-1.633355	-3.563869	-10.483761
C	-4.583896	-7.872991	-7.684722
H	-4.283888	-11.251160	-7.685561
H	-3.105531	-4.811424	-12.128785
C	-4.759672	-4.514941	-7.074328
H	-9.371137	-1.053025	-10.863486
N	-5.986810	-5.151062	-7.060574
C	-4.703938	-10.259260	-7.859581
H	-11.144296	-8.011397	-6.897434
H	-10.619478	-7.408052	-4.519125
C	-9.748347	-7.374995	-9.119562
C	-8.853780	-1.932596	-10.477796
C	-7.664673	-1.801708	-9.761226
C	-7.046693	-2.940670	-9.270234
N	-7.560032	-4.179597	-9.448626
C	-8.682346	-4.315007	-10.191221
C	-9.353864	-3.211135	-10.701042
H	-7.214186	-0.825283	-9.580722
H	-6.114232	-2.875806	-8.711944
H	-9.072219	-5.322266	-10.335635
C	-4.022159	-9.116944	-7.443091
H	-6.505890	-10.964860	-8.843870
H	-7.420041	-8.675223	-9.200219
H	-4.076259	-6.961249	-7.375556
C	-6.645222	-5.428886	-5.901405
C	-6.088381	-5.033354	-4.689285
C	-4.876802	-4.343875	-4.678937
C	-4.202713	-4.084302	-5.873926
H	-6.593592	-5.275918	-3.759617
C	-4.558819	-5.269962	-10.633816
N	-4.912122	-5.140985	-9.345050
H	-4.443336	-4.023842	-3.731509
C	-4.159114	-4.477572	-8.408922
C	-2.957005	-3.900505	-8.819958
C	-2.570714	-4.015804	-10.156644
H	-3.235719	-3.581428	-5.868858
C	-7.890678	-6.163601	-6.112830
N	-8.197437	-6.470921	-7.423602
C	-9.351918	-7.123892	-7.676171
C	-10.214546	-7.505160	-6.637343
H	-3.058776	-9.181174	-6.937137
C	-9.911591	-7.197960	-5.322975
C	-8.724568	-6.514343	-5.061397
Ru	-6.605225	-5.883165	-8.744297
H	-8.460969	-6.240840	-4.044619
C	-3.373364	-4.703650	-11.077021
C	-5.572240	-6.065718	-11.465765
H	-2.328522	-3.366244	-8.107421
O	-5.330098	-6.227741	-12.660969

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-716.947422	eV
Kinetic Energy	617.201722	eV
Coulomb (Steric+OrbInt) Energy	57.143595	eV
XC Energy	-719.864846	eV
Dispersion Energy	-10.425427	eV
Total Bonding Energy	-772.892379	eV

Fit Test

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


Sum-of-Fragments:	0.00000000040788
Orthogonalized Fragments:	0.00038794027000
SCF:	0.00086188586020

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
7.26198359	4.28739597	1.95836664	4.713487

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-151.27889668	-206.09526871	-103.12416846	132.55078248	-143.99500480	18.72811420

Timing

Factor
Cpu	10129.34904400
System	70.70441800
Elapsed	10351.62818384

Input file

Report data

This HTML file

Title:	/intermolecular_interactions/complex-complex/carboxylates_same_side/CH_pi_pi_pi_2rings_2Hbonds CH_pi_pi_pi_2rings_2Hbonds
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/95047
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