/intermolecular_interactions/complex-complex/CH_pi_pi_pi_1central_ring CH_pi_pi_pi_1central

ATOM INFO

Atomic coordinates [Å] (optimized)

112
/intermolecular_interactions/complex-complex/CH_pi_pi_pi_1central_ring CH_pi_pi_pi_1central_ring
C	-11.981372	-1.169061	-3.324765
O	-10.478997	-3.948496	-0.486634
O	-11.063772	-6.913672	-3.106581
C	-11.215887	-2.238779	-2.876793
O	-12.196492	-4.987722	-3.603359
N	-9.904964	-2.088241	-2.582202
H	-5.860945	-6.613242	1.201665
H	-6.584277	-0.980476	2.599460
C	-9.334584	-0.870777	-2.717565
H	-11.987281	0.939656	-3.808216
H	-8.885203	-2.029450	2.784795
C	-6.392725	-2.378410	-1.903476
H	-6.862029	-8.833367	0.549815
N	-7.240825	-3.111424	-2.715850
C	-11.400190	0.086925	-3.463722
H	-10.789979	-6.293507	-6.201810
H	-8.931203	-5.464342	-7.674369
C	-11.222291	-5.774878	-3.615831
C	-7.214881	-7.904344	0.099457
C	-8.243086	-7.905164	-0.836404
C	-8.672741	-6.708897	-1.400622
N	-8.111105	-5.522747	-1.069160
C	-7.128058	-5.520895	-0.135604
C	-6.655688	-6.679557	0.458091
H	-8.738168	-8.826768	-1.144423
H	-9.499284	-6.710272	-2.125614
H	-6.704614	-4.557511	0.134264
C	-10.049500	0.234265	-3.152525
H	-13.031242	-1.344188	-3.560174
H	-11.636271	-3.243970	-2.788641
H	-8.278798	-0.788544	-2.467500
C	-7.068585	-3.202993	-4.067173
C	-6.006688	-2.541039	-4.682268
C	-5.099720	-1.849137	-3.877117
C	-5.287637	-1.771040	-2.497225
H	-5.884663	-2.564354	-5.761498
C	-8.849202	-2.706827	0.760073
N	-8.144455	-2.775263	-0.379876
H	-4.252070	-1.333447	-4.320578
C	-6.901688	-2.216103	-0.545027
C	-6.325964	-1.556723	0.541174
C	-7.031969	-1.489270	1.744574
H	-4.582701	-1.203329	-1.889272
C	-8.076515	-4.041430	-4.710840
N	-9.088536	-4.515394	-3.897633
C	-10.048035	-5.294675	-4.452357
C	-9.996739	-5.656723	-5.810513
H	-9.545745	1.196804	-3.241008
C	-8.973281	-5.196244	-6.617203
C	-7.997661	-4.368673	-6.059176
Ru	-8.875187	-3.751875	-1.892247
H	-7.180229	-3.984716	-6.666672
C	-8.305268	-2.062890	1.861622
C	-10.214608	-3.396614	0.670857
H	-5.338623	-1.103607	0.450551
O	-10.937904	-3.371810	1.664911
C	-1.983213	0.108948	-5.708492
O	-0.209751	-3.930458	-6.808555
O	2.004287	-3.617062	-3.693676
C	-1.632230	-1.174783	-5.305048
O	1.074707	-1.587492	-4.214608
N	-2.304020	-2.265325	-5.745092
H	-1.035608	-9.034852	-3.536140
H	-4.703879	-6.342468	-9.540910
C	-3.310845	-2.082770	-6.632136
H	-3.327078	1.297353	-6.922321
H	-2.362327	-5.465406	-9.959729
C	-4.202189	-5.305332	-4.964481
H	1.472762	-9.040706	-3.782357
N	-3.202162	-4.711731	-4.229610
C	-3.038631	0.297422	-6.594613
H	1.072620	-2.277091	-0.986663
H	-0.786698	-2.810979	0.616951
C	1.142997	-2.707567	-3.647424
C	0.885344	-8.165165	-4.062912
C	1.502416	-7.026719	-4.567339
C	0.732458	-5.924972	-4.918385
N	-0.610481	-5.926439	-4.765285
C	-1.215253	-7.032313	-4.276692
C	-0.502139	-8.165928	-3.921484
H	2.583615	-6.965135	-4.687474
H	1.177839	-5.017372	-5.317564
H	-2.297436	-6.995273	-4.170779
C	-3.704660	-0.829516	-7.071756
H	-1.399560	0.947902	-5.327786
H	-0.750622	-1.338349	-4.666904
H	-3.813905	-2.974706	-6.995145
C	-3.276519	-4.611080	-2.876752
C	-4.407979	-5.091682	-2.238996
C	-5.432415	-5.701028	-2.958306
C	-5.340084	-5.799931	-4.339513
H	-4.487763	-5.022123	-1.155180
C	-2.072534	-4.967989	-7.903306
N	-2.610430	-4.950475	-6.673575
H	-6.297223	-6.106815	-2.445989
C	-3.867104	-5.418683	-6.383889
C	-4.638910	-5.927805	-7.428541
C	-4.105002	-5.947023	-8.719273
H	-6.126478	-6.282217	-4.917890
C	-2.122748	-3.931467	-2.296281
N	-1.126894	-3.575921	-3.185052
C	0.003236	-3.014403	-2.696743
C	0.141747	-2.730500	-1.326666
H	-4.521553	-0.746007	-7.789097
C	-0.880190	-3.034692	-0.447108
C	-2.029467	-3.658954	-0.937945
Ru	-1.617019	-4.163492	-5.199203
H	-2.839985	-3.941488	-0.268432
C	-2.810903	-5.468405	-8.965466
C	-0.660083	-4.378988	-7.953574
H	-5.642969	-6.306338	-7.237229
O	-0.074193	-4.374421	-9.035005

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-715.827869	eV
Kinetic Energy	617.557189	eV
Coulomb (Steric+OrbInt) Energy	55.141944	eV
XC Energy	-719.020523	eV
Dispersion Energy	-10.007104	eV
Total Bonding Energy	-772.156363	eV

Fit Test

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


Sum-of-Fragments:	0.00000000040738
Orthogonalized Fragments:	0.00038635088395
SCF:	0.00086002315265

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
-0.12628022	0.74087462	0.60530036	0.956705

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-152.27604511	-78.24736414	94.57820745	99.93133711	-7.36855724	52.34470801

Timing

Factor
Cpu	6179.94850500
System	621.36853700
Elapsed	6890.59723616

Input file

Report data

This HTML file

Title:	/intermolecular_interactions/complex-complex/CH_pi_pi_pi_1central_ring CH_pi_pi_pi_1central_ring
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/95045
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