/intermolecular_interactions/complex-complex/carboxylates_opposite_side/CH_pi_pi_pi_2rings_2Hbonds CH_pi_pi_pi_2rings

ATOM INFO

Atomic coordinates [Å] (optimized)

112
/intermolecular_interactions/complex-complex/carboxylates_opposite_side/CH_pi_pi_pi_2rings_2Hbonds CH_pi_pi_pi_2rings_2Hbonds
C	-4.233825	2.761272	-3.626593
O	-0.926773	0.194045	-2.777236
O	-3.835509	-2.718979	-1.214598
C	-3.551126	1.553801	-3.557639
O	-3.768531	-0.431982	-1.203368
N	-2.946611	1.031315	-4.650722
H	1.665913	-4.436361	-4.650368
H	-2.723646	-9.730591	-9.701232
C	-3.005224	1.695788	-5.824397
C	-3.147701	-10.036716	-7.593902
C	-3.784085	-9.490174	-6.481238
C	-4.451670	-8.281956	-6.613585
N	-4.504630	-7.619244	-7.788535
C	-3.891441	-8.141478	-8.876892
C	-3.205770	-9.346929	-8.801802
H	-3.769218	-9.990641	-5.512994
H	-4.959219	-7.823924	-5.766217
H	-3.943590	-7.553082	-9.803235
C	0.719687	-4.451091	-2.695572
C	-0.266933	-3.846089	-1.923169
C	-1.049684	-2.838566	-2.469838
N	-0.904568	-2.439762	-3.755323
C	0.073765	-3.009759	-4.497413
C	0.895554	-4.011635	-4.006287
H	-0.444733	-4.136909	-0.887699
H	-1.825403	-2.356869	-1.878350
H	0.191017	-2.642963	-5.514644
C	-3.670036	2.906180	-5.950646
H	-4.708599	3.145234	-2.723395
H	-3.494512	0.964102	-2.632406
H	-2.504399	1.237498	-6.675614
C	-3.687115	-1.701084	-6.516630
C	-4.009837	-1.992590	-7.837970
C	-3.035796	-1.883084	-8.831159
C	-1.763738	-1.416557	-8.498332
H	-5.009254	-2.326733	-8.101063
Ru	-5.486227	-5.822471	-8.052628
H	-1.107739	-4.490132	-5.962274
H	-3.263678	-2.208333	-9.852091
H	-0.752895	-4.700554	-10.254342
H	0.344700	-4.433176	-8.003508
C	-3.392854	-5.033642	-10.766207
H	-1.007474	-1.291021	-9.273466
C	-4.567796	-1.750771	-5.349452
N	-3.975147	-1.524095	-4.125488
C	-4.739887	-1.612840	-3.016128
C	-6.123131	-1.833715	-3.093897
H	-3.689354	3.408319	-6.917935
C	-6.726692	-1.991322	-4.328371
C	-5.931484	-1.968761	-5.472514
Ru	-1.968852	-0.768442	-4.395439
H	-6.365100	-2.084267	-6.459805
C	1.807428	0.756825	-5.227261
C	-8.150462	-2.125116	-9.756714
C	-7.174832	-2.744043	-10.532112
O	1.090584	1.175161	-2.404668
C	-6.402456	-3.760142	-9.986623
N	-6.546563	-4.153024	-8.699273
C	-7.515113	-3.570521	-7.954382
C	-8.326702	-2.559806	-8.444389
H	-6.997912	-2.457515	-11.568921
H	-5.636430	-4.254713	-10.579978
H	-7.632055	-3.934274	-6.935973
H	-6.692918	-1.876779	-2.165463
H	-7.805233	-2.138335	-4.409650
C	-4.049156	-1.555739	-1.669343
C	0.619301	0.412072	-4.599965
N	-0.353454	-0.183022	-5.307081
C	-0.257360	-0.476703	-6.644216
C	0.921241	-0.136149	-7.308289
C	1.951091	0.478555	-6.592605
C	0.259002	0.624462	-3.125249
H	1.035873	-0.350727	-8.370784
H	2.876360	0.742116	-7.106951
H	-9.089393	-2.124285	-7.798344
H	2.592067	1.228708	-4.634748
C	-1.467845	-1.104578	-7.174520
C	-9.262520	-7.360286	-7.242987
C	-8.072377	-7.010367	-7.863508
N	-7.106300	-6.410943	-7.150906
C	-7.211461	-6.117287	-5.814454
C	-8.392545	-6.462478	-5.157199
C	-9.415365	-7.082128	-5.878612
C	-7.702367	-7.222126	-9.335896
H	-8.514271	-6.248260	-4.095423
H	-10.342466	-7.349544	-5.369595
H	-10.041660	-7.835742	-7.839884
C	-6.006061	-5.485698	-5.276777
N	-5.047107	-5.266920	-6.243629
C	-3.784664	-4.882359	-5.921475
C	-3.470741	-4.589109	-4.598400
C	-4.449879	-4.703366	-3.610717
C	-5.718431	-5.174106	-3.950926
H	-2.474347	-4.250363	-4.329389
H	-4.226464	-4.379277	-2.588392
H	-6.478669	-5.303116	-3.180249
C	-2.897076	-4.830754	-7.083319
N	-3.481446	-5.060553	-8.310740
C	-2.710305	-4.969912	-9.415491
C	-1.328316	-4.744183	-9.329412
C	-0.732854	-4.583559	-8.091359
C	-1.535017	-4.607793	-6.952118
O	-3.664996	-6.160462	-11.230164
O	-3.609265	-3.873338	-11.226704
O	-8.526808	-7.777802	-10.060819
O	-6.515604	-6.788541	-9.676740
N	-2.421527	-1.320862	-6.201982
C	-4.297655	3.452956	-4.833126
H	-2.616658	-10.986843	-7.518333
H	-8.770560	-1.327166	-10.167602
H	-4.826209	4.404839	-4.903882
H	1.348429	-5.241643	-2.283514

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-717.422484	eV
Kinetic Energy	617.821608	eV
Coulomb (Steric+OrbInt) Energy	57.322573	eV
XC Energy	-720.283206	eV
Dispersion Energy	-10.534005	eV
Total Bonding Energy	-773.095516	eV

Fit Test

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


Sum-of-Fragments:	0.00000000040822
Orthogonalized Fragments:	0.00040277114031
SCF:	0.00087076583651

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
-0.02692747	0.01422842	0.00201164	0.014370

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
71.42670280	-50.06126968	-59.77186045	36.23496742	-101.72868371	-107.66167022

Timing

Factor
Cpu	1123.44221000
System	11.18069800
Elapsed	1154.12769914

Input file

Report data

This HTML file

Title:	/intermolecular_interactions/complex-complex/carboxylates_opposite_side/CH_pi_pi_pi_2rings_2Hbonds CH_pi_pi_pi_2rings_2Hbonds
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/95052
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