/intermolecular_interactions/complex-complex/carboxylates_same_side/CH_pi_pi_pi_1lateral_1Hbond CH_pi_pi_pi_1lateral

ATOM INFO

Atomic coordinates [Å] (optimized)

112
/intermolecular_interactions/complex-complex/carboxylates_same_side/CH_pi_pi_pi_1lateral_1Hbond CH_pi_pi_pi_1lateral_1Hbond
C	0.022827	-0.510945	2.587615
O	2.234459	-3.979316	1.826442
O	2.957929	-3.532003	5.119570
C	0.473826	-1.820854	2.484180
O	1.537127	-1.737583	5.003230
N	-0.377937	-2.871244	2.499728
H	1.812763	-9.765080	2.613992
H	0.065063	-7.024812	-2.568925
C	-1.697263	-2.631064	2.678625
H	-1.709143	0.757702	2.829465
H	1.918610	-5.417917	-2.054015
C	-1.714302	-6.324678	1.719465
H	3.958576	-9.415911	3.886358
N	-1.233028	-5.723562	2.867260
C	-1.334423	-0.262348	2.734180
H	0.769177	-3.031151	7.698636
H	-1.275092	-4.297573	8.428649
C	1.860300	-2.935281	5.212062
C	3.288409	-8.580005	3.680080
C	3.597298	-7.294326	4.113907
C	2.733405	-6.242339	3.834702
N	1.586800	-6.445848	3.145218
C	1.277799	-7.692099	2.726670
C	2.102237	-8.778526	2.976040
H	4.510013	-7.084241	4.671744
H	2.925288	-5.218065	4.184048
H	0.348259	-7.811102	2.173772
C	-2.209436	-1.349062	2.783255
H	0.757553	0.293460	2.589643
H	1.529137	-2.065987	2.367111
H	-2.345671	-3.504153	2.731392
C	-1.865243	-5.844315	4.070727
C	-3.062117	-6.552444	4.145799
C	-3.591839	-7.132781	2.990013
C	-2.914749	-7.026313	1.772810
H	-3.582921	-6.654526	5.096993
C	1.252816	-5.134320	-0.030688
N	0.269316	-5.383388	0.854994
H	-4.531981	-7.682127	3.043088
C	-0.820488	-6.167782	0.577550
C	-0.899365	-6.788319	-0.668845
C	0.105171	-6.543179	-1.597776
H	-3.311081	-7.494780	0.872032
C	-1.158126	-5.143409	5.143751
N	0.013028	-4.512797	4.773361
C	0.666398	-3.750910	5.678354
C	0.212405	-3.660075	7.004307
H	-3.282171	-1.210990	2.919877
C	-0.922318	-4.346548	7.397214
C	-1.632856	-5.085233	6.448104
Ru	0.443361	-4.774887	2.707586
H	-2.549997	-5.603736	6.721999
C	1.167571	-5.683934	-1.302325
C	2.334151	-4.219224	0.535620
H	-1.730286	-7.452170	-0.907066
O	3.184329	-3.764394	-0.223716
C	-1.807342	-0.345517	-5.460229
O	-0.333069	-4.200174	-6.778623
O	2.304707	-4.114421	-3.837388
C	-1.332617	-1.643999	-5.320585
O	1.614416	-2.116956	-4.716995
N	-2.182120	-2.683033	-5.148321
H	-0.714141	-9.689552	-4.609346
H	-4.939237	-7.199947	-8.597575
C	-3.512763	-2.453049	-5.120812
H	-3.566398	0.911510	-5.542884
H	-2.825549	-6.089510	-9.450771
C	-3.811248	-5.826025	-4.223035
H	1.773942	-9.632955	-5.014119
N	-2.741290	-5.127476	-3.692803
C	-3.176774	-0.101634	-5.432382
H	1.485855	-1.638228	-1.564505
H	-0.298553	-1.720760	0.178226
C	1.587559	-3.081280	-3.917808
C	1.189067	-8.712113	-4.993632
C	1.796325	-7.477993	-5.196527
C	1.031300	-6.317785	-5.168256
N	-0.294404	-6.356060	-4.908492
C	-0.891733	-7.556444	-4.726418
C	-0.186656	-8.748197	-4.765321
H	2.867930	-7.388840	-5.375697
H	1.483531	-5.335975	-5.302206
H	-1.961547	-7.547485	-4.524862
C	-4.043258	-1.179939	-5.260072
H	-1.084808	0.460740	-5.588272
H	-0.256076	-1.862073	-5.311619
H	-4.158583	-3.318774	-4.983289
C	-2.705462	-4.735292	-2.388873
C	-3.714990	-5.146153	-1.522767
C	-4.769716	-5.917590	-2.017534
C	-4.833782	-6.242035	-3.375289
H	-3.679844	-4.872943	-0.468873
C	-2.269347	-5.423390	-7.500278
N	-2.589087	-5.400468	-6.196753
H	-5.563094	-6.245638	-1.345462
C	-3.708995	-5.995200	-5.673207
C	-4.575176	-6.652159	-6.548515
C	-4.267340	-6.685203	-7.909518
H	-5.679251	-6.804112	-3.771525
C	-1.551009	-3.891517	-2.087961
N	-0.603325	-3.785713	-3.083211
C	0.502614	-3.035654	-2.861558
C	0.603761	-2.265657	-1.691965
H	-5.124438	-1.043467	-5.233348
C	-0.372083	-2.329912	-0.718063
C	-1.452676	-3.190290	-0.895832
Ru	-1.363731	-4.574760	-4.932820
H	-2.224925	-3.279943	-0.135312
C	-3.104596	-6.072131	-8.396500
C	-0.950038	-4.708523	-7.816252
H	-5.476970	-7.136438	-6.174069
O	-0.584254	-4.670699	-8.989654

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-716.088993	eV
Kinetic Energy	616.891464	eV
Coulomb (Steric+OrbInt) Energy	56.023819	eV
XC Energy	-719.029588	eV
Dispersion Energy	-10.119872	eV
Total Bonding Energy	-772.323170	eV

Fit Test

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


Sum-of-Fragments:	0.00000000040748
Orthogonalized Fragments:	0.00037562702507
SCF:	0.00085406056206

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
-8.46538145	-4.51894339	1.36241066	4.719853

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-17.15769236	85.24331454	28.82205556	128.52728767	-9.37740637	-111.36959531

Timing

Factor
Cpu	9466.48361800
System	112.83905200
Elapsed	9772.26993918

Input file

Report data

This HTML file

Title:	/intermolecular_interactions/complex-complex/carboxylates_same_side/CH_pi_pi_pi_1lateral_1Hbond CH_pi_pi_pi_1lateral_1Hbond
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/95051
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