/intermolecular_interactions/complex-complex/carboxylates_same_side/CH_pi_pi_pi_2rings_noHbond CH_pi_pi_pi_2rings

ATOM INFO

Atomic coordinates [Å] (optimized)

112
/intermolecular_interactions/complex-complex/carboxylates_same_side/CH_pi_pi_pi_2rings_noHbond CH_pi_pi_pi_2rings_noHbond
C	-11.404259	0.436026	-3.261742
O	-11.122591	-4.095906	-1.420790
O	-12.033153	-6.847090	-4.167308
C	-10.585975	-0.683488	-3.254850
O	-13.295604	-4.960450	-3.838215
N	-11.086007	-1.936461	-3.298464
H	-7.978635	-7.942795	-5.227734
H	-7.031160	-0.703240	0.831190
C	-12.426622	-2.116733	-3.357662
H	-13.453218	1.127022	-3.320984
H	-9.065715	-2.066932	1.484757
C	-7.551269	-2.179722	-3.604963
H	-8.927168	-9.515812	-3.501772
N	-8.520427	-2.907767	-4.270035
C	-12.785502	0.264146	-3.318323
H	-12.636570	-6.037680	-7.053878
H	-11.194113	-5.065355	-8.866614
C	-12.402547	-5.663026	-4.366533
C	-9.030524	-8.435664	-3.393478
C	-9.719669	-7.889419	-2.318588
C	-9.864865	-6.513639	-2.222705
N	-9.326624	-5.667410	-3.130287
C	-8.669892	-6.206275	-4.185950
C	-8.504494	-7.569547	-4.349084
H	-10.191434	-8.520025	-1.565519
H	-10.467332	-6.047708	-1.443396
H	-8.277562	-5.508308	-4.922189
C	-13.293058	-1.030866	-3.370990
H	-10.953938	1.427765	-3.218970
H	-9.503720	-0.582018	-3.208473
H	-12.787416	-3.155147	-3.417972
C	-8.550317	-2.992782	-5.630603
C	-7.522540	-2.415698	-6.374634
C	-6.499768	-1.729000	-5.717633
C	-6.524431	-1.589891	-4.329434
H	-7.523927	-2.487921	-7.461663
C	-9.346308	-2.786542	-0.507482
N	-8.884950	-2.811602	-1.766814
H	-5.689956	-1.280937	-6.293522
C	-7.795973	-2.086816	-2.169504
C	-7.128915	-1.303415	-1.233179
C	-7.565034	-1.299553	0.091142
H	-5.754144	-1.023339	-3.811273
C	-9.712598	-3.739092	-6.116398
N	-10.576019	-4.193656	-5.138005
C	-11.586029	-5.024930	-5.478568
C	-11.817883	-5.356085	-6.824126
H	-14.365400	-1.221955	-3.418677
C	-11.008715	-4.833572	-7.816448
C	-9.922666	-4.029083	-7.457884
Ru	-9.942187	-3.655223	-3.189034
H	-9.242440	-3.644178	-8.215937
C	-8.687554	-2.044438	0.462431
C	-10.577082	-3.656207	-0.312994
H	-6.286939	-0.690184	-1.537086
O	-10.940473	-3.913468	0.836723
C	-0.730714	-5.654386	1.141781
O	-3.438925	-2.489756	1.758817
O	-1.197723	0.216623	-0.023135
C	-1.429418	-4.522385	0.740706
O	-0.296242	-1.705118	0.849730
N	-2.609932	-4.629820	0.086783
H	-4.025790	1.524986	-3.013526
H	-8.391884	-5.455660	1.440934
C	-3.113908	-5.853057	-0.179219
H	-0.712589	-7.817922	1.189899
H	-6.875704	-4.290438	3.106412
C	-5.435330	-4.208562	-2.003195
H	-4.263571	3.031892	-1.006195
N	-4.233828	-3.530313	-2.051447
C	-1.246291	-6.919576	0.875841
H	0.855319	-0.616598	-2.198628
H	0.552021	-1.546264	-4.511958
C	-0.783897	-0.969072	-0.040005
C	-4.206375	1.948938	-0.891576
C	-4.224665	1.362125	0.367331
C	-4.121722	-0.016030	0.486420
N	-4.037678	-0.825003	-0.591264
C	-3.997962	-0.248747	-1.815780
C	-4.078692	1.118924	-2.003256
H	-4.277503	1.964248	1.274237
H	-4.052421	-0.510477	1.454227
H	-3.884480	-0.920979	-2.662756
C	-2.460771	-7.016078	0.199910
H	0.216245	-5.522460	1.665709
H	-1.047110	-3.505151	0.913232
H	-4.066075	-5.894866	-0.704282
C	-3.472740	-3.497842	-3.184434
C	-3.952491	-4.090841	-4.351073
C	-5.184651	-4.746591	-4.332231
C	-5.915580	-4.825363	-3.148026
H	-3.358700	-4.063738	-5.264048
C	-5.531436	-3.636083	1.580048
N	-5.255054	-3.607910	0.268178
H	-5.564060	-5.217767	-5.238741
C	-6.015190	-4.261941	-0.664689
C	-7.149870	-4.952674	-0.244090
C	-7.481307	-4.954141	1.111184
H	-6.847624	-5.378256	-3.101642
C	-2.203327	-2.798817	-2.976630
N	-1.973434	-2.363987	-1.685668
C	-0.907665	-1.572479	-1.429185
C	0.012569	-1.262369	-2.444580
H	-2.909839	-7.981777	-0.032374
C	-0.168380	-1.763232	-3.721351
C	-1.306031	-2.526861	-4.001240
Ru	-3.559540	-2.849448	-0.370165
H	-1.496005	-2.893000	-5.008950
C	-6.663115	-4.297904	2.036686
C	-4.487082	-2.917340	2.423769
H	-7.768807	-5.481450	-0.966601
O	-4.695843	-2.775444	3.628682

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-717.414353	eV
Kinetic Energy	617.943856	eV
Coulomb (Steric+OrbInt) Energy	57.601796	eV
XC Energy	-720.186070	eV
Dispersion Energy	-10.515209	eV
Total Bonding Energy	-772.569980	eV

Fit Test

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


Sum-of-Fragments:	0.00000000040795
Orthogonalized Fragments:	0.00040513349009
SCF:	0.00087029021662

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
1.26591396	0.18807962	-6.02293239	6.025868

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-136.05898893	-91.57247419	64.24490962	59.71620605	28.53530861	76.34278289

Timing

Factor
Cpu	29714.22775000
System	2969.30559600
Elapsed	33062.61388898

Input file

Report data

This HTML file

Title:	/intermolecular_interactions/complex-complex/carboxylates_same_side/CH_pi_pi_pi_2rings_noHbond CH_pi_pi_pi_2rings_noHbond
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/95046
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