/intermolecular_interactions/complex-complex/carboxylates_same_side/CH_pi_pi_pi_1lateral_2Hbonds CH_pi_pi_pi_1lateral

ATOM INFO

Atomic coordinates [Å] (optimized)

112
/intermolecular_interactions/complex-complex/carboxylates_same_side/CH_pi_pi_pi_1lateral_2Hbonds CH_pi_pi_pi_1lateral_2Hbonds
C	-13.092208	-0.554160	-4.103955
O	-11.196914	-3.331143	-1.441633
O	-11.600207	-6.151113	-3.746335
C	-12.235171	-1.605606	-3.801208
O	-13.091194	-4.473839	-4.190976
N	-10.927392	-1.385622	-3.533080
H	-5.897584	-6.419292	-2.491663
H	-7.233730	-0.119635	1.291804
C	-10.451040	-0.121762	-3.561858
H	-13.269524	1.587400	-4.360459
H	-9.446506	-1.297586	1.673143
C	-7.318750	-1.565549	-3.200098
H	-7.314317	-8.203624	-1.413083
N	-8.211745	-2.316495	-3.942104
C	-12.608761	0.750141	-4.130528
H	-11.974290	-5.593722	-7.078370
H	-10.410219	-4.561634	-8.729648
C	-12.030897	-5.128453	-4.336638
C	-7.744269	-7.240585	-1.692482
C	-9.090439	-6.972024	-1.472682
C	-9.618279	-5.739761	-1.840848
N	-8.849757	-4.788874	-2.419705
C	-7.542424	-5.052598	-2.647321
C	-6.956716	-6.256699	-2.290822
H	-9.755388	-7.712111	-1.027508
H	-10.665976	-5.488736	-1.691012
H	-6.964548	-4.265370	-3.128021
C	-11.259407	0.965514	-3.855110
H	-14.137877	-0.781087	-4.313490
H	-12.584465	-2.647648	-3.792642
H	-9.394435	0.012173	-3.337392
C	-8.084639	-2.484536	-5.290127
C	-6.983969	-1.933514	-5.941981
C	-6.042895	-1.205998	-5.207760
C	-6.211995	-1.010389	-3.834892
H	-6.860856	-2.062810	-7.016579
C	-9.529996	-2.004287	-0.339954
N	-8.921142	-2.043127	-1.535299
H	-5.178099	-0.774600	-5.712331
C	-7.728088	-1.422848	-1.802610
C	-7.104963	-0.718158	-0.771588
C	-7.716268	-0.668726	0.482144
H	-5.491812	-0.422681	-3.266227
C	-9.173231	-3.275390	-5.862574
N	-10.096336	-3.768882	-4.961812
C	-11.091980	-4.577724	-5.395468
C	-11.197359	-4.890865	-6.762080
H	-10.829203	1.967160	-3.860739
C	-10.314409	-4.342493	-7.671043
C	-9.278259	-3.526693	-7.222333
Ru	-9.751588	-3.013444	-3.010736
H	-8.553853	-3.111223	-7.921111
C	-8.939627	-1.314382	0.707650
C	-10.855176	-2.770572	-0.308188
H	-6.155630	-0.211240	-0.943553
O	-11.477417	-2.803333	0.752513
C	-8.265258	-11.646898	-8.681768
O	-10.915462	-9.085671	-10.978632
O	-12.530596	-7.722467	-7.559291
C	-8.941836	-10.466594	-8.966929
O	-11.560818	-9.792121	-7.653215
N	-8.350819	-9.479417	-9.679260
H	-14.078377	-5.625148	-9.943711
H	-7.808771	-7.483242	-15.593934
C	-7.085004	-9.647189	-10.120177
H	-6.418310	-12.748905	-8.921299
H	-9.799583	-8.907770	-14.933790
C	-7.254053	-6.283112	-11.061716
H	-13.430920	-3.449611	-11.045252
N	-7.934190	-6.606080	-9.901774
C	-6.961723	-11.826818	-9.133513
H	-10.703783	-8.061708	-4.908083
H	-8.687123	-6.816731	-4.221846
C	-11.589718	-8.555993	-7.454894
C	-12.699755	-4.246248	-10.900508
C	-11.380301	-4.086223	-11.323402
C	-10.472486	-5.107045	-11.092300
N	-10.822435	-6.258720	-10.474813
C	-12.112232	-6.441565	-10.114940
C	-13.062288	-5.443551	-10.294248
H	-11.046914	-3.173513	-11.817693
H	-9.428225	-5.002383	-11.381883
H	-12.366762	-7.383953	-9.633585
C	-6.363400	-10.803282	-9.866943
H	-8.780672	-12.413988	-8.103235
H	-9.965306	-10.284175	-8.604948
H	-6.650229	-8.828346	-10.690901
C	-7.528047	-6.176381	-8.673650
C	-6.436325	-5.315506	-8.581780
C	-5.758356	-4.937655	-9.743711
C	-6.155427	-5.431687	-10.988773
H	-6.111774	-4.943750	-7.610796
C	-9.593917	-8.415203	-12.867114
N	-8.898061	-7.725220	-11.949091
H	-4.902434	-4.265509	-9.677696
C	-7.821245	-6.928571	-12.246146
C	-7.416604	-6.837746	-13.578774
C	-8.119790	-7.551179	-14.550630
H	-5.611928	-5.158869	-11.893005
C	-8.352774	-6.701433	-7.589753
N	-9.458546	-7.434562	-7.969709
C	-10.297410	-7.900496	-7.012271
C	-9.998609	-7.704876	-5.656271
H	-5.345389	-10.893846	-10.246095
C	-8.881686	-6.988432	-5.275040
C	-8.047167	-6.465652	-6.254340
Ru	-9.459359	-7.779149	-10.089445
H	-7.174100	-5.873552	-5.985907
C	-9.220635	-8.345469	-14.200200
C	-10.767859	-9.203292	-12.274032
H	-6.565030	-6.216881	-13.856808
O	-11.462095	-9.864235	-13.045216

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-715.851153	eV
Kinetic Energy	616.624149	eV
Coulomb (Steric+OrbInt) Energy	55.700642	eV
XC Energy	-718.819804	eV
Dispersion Energy	-9.953664	eV
Total Bonding Energy	-772.299830	eV

Fit Test

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


Sum-of-Fragments:	0.00000000040755
Orthogonalized Fragments:	0.00039619889218
SCF:	0.00086529178820

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
8.60034538	5.36810322	-2.05436721	5.747778

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-289.88312977	-312.98928916	-90.34967348	41.86009577	-92.96178663	248.02303400

Timing

Factor
Cpu	9075.91520900
System	65.26007800
Elapsed	9281.95345092

Input file

Report data

This HTML file

Title:	/intermolecular_interactions/complex-complex/carboxylates_same_side/CH_pi_pi_pi_1lateral_2Hbonds CH_pi_pi_pi_1lateral_2Hbonds
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/95050
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