/intermolecular_interactions/complex-complex/carboxylates_same_side/CH_pi_pi_pi_2rings_1Hbond CH_pi_pi_pi_2rings

ATOM INFO

Atomic coordinates [Å] (optimized)

112
/intermolecular_interactions/complex-complex/carboxylates_same_side/CH_pi_pi_pi_2rings_1Hbond CH_pi_pi_pi_2rings_1Hbond
C	0.115563	-0.340440	2.316769
O	2.492487	-3.682107	3.104743
O	0.902391	-4.112142	6.044679
C	0.630157	-1.625275	2.241195
O	-0.565746	-2.489561	5.345278
N	-0.154828	-2.724580	2.291779
H	2.839351	-9.335449	1.976164
H	3.875842	-4.714580	-2.425102
C	-1.482802	-2.538386	2.471812
H	-1.682735	0.845456	2.524842
H	4.804053	-3.646306	-0.293936
C	-0.008710	-5.871511	-0.060134
H	3.551776	-9.435243	4.390420
N	-0.476715	-5.641865	1.218211
C	-1.255795	-0.155822	2.458794
H	-2.385006	-4.693586	6.689082
H	-4.037870	-6.285090	5.668715
C	-0.137826	-3.659115	5.512554
C	3.011956	-8.570347	4.001797
C	2.705156	-7.491831	4.826988
C	2.024712	-6.396394	4.311107
N	1.646101	-6.361841	3.011109
C	1.939872	-7.403058	2.204904
C	2.619232	-8.520849	2.666175
H	2.990864	-7.478691	5.879025
H	1.751641	-5.531592	4.933209
H	1.624902	-7.329798	1.165759
C	-2.064046	-1.284651	2.544519
H	0.801979	0.505539	2.280261
H	1.699401	-1.798454	2.177298
H	-2.087362	-3.435793	2.570841
C	-1.569714	-6.294702	1.709559
C	-2.278143	-7.166170	0.885964
C	-1.846234	-7.375962	-0.423282
C	-0.695664	-6.742064	-0.892995
H	-3.148072	-7.698304	1.269166
C	3.012482	-4.054594	0.796740
N	1.778832	-4.576456	0.764952
H	-2.388093	-8.066891	-1.066995
C	1.276517	-5.233527	-0.328982
C	2.044833	-5.297270	-1.486715
C	3.307284	-4.700407	-1.494419
H	-0.311379	-6.937619	-1.889370
C	-1.831667	-5.962423	3.108817
N	-0.890178	-5.147309	3.707174
C	-1.111518	-4.682511	4.959120
C	-2.246340	-5.086146	5.681788
H	-3.140236	-1.204225	2.695689
C	-3.160748	-5.953755	5.109977
C	-2.964554	-6.384050	3.794023
Ru	0.691402	-4.637966	2.397925
H	-3.689212	-7.034434	3.306651
C	3.809132	-4.090862	-0.341959
C	3.397814	-3.514927	2.169387
H	1.679428	-5.759183	-2.402338
O	4.490264	-2.960689	2.299582
C	-2.039083	-0.740892	-5.765397
O	-1.442037	-4.955900	-6.433207
O	2.210206	-4.635195	-4.513736
C	-1.654022	-2.034250	-5.434067
O	1.251553	-2.903401	-5.660540
N	-2.481192	-2.854594	-4.746173
H	-1.803310	-9.874751	-3.546989
H	-6.684504	-7.361801	-5.928131
C	-3.702961	-2.408568	-4.381533
H	-3.616185	0.735974	-5.648599
H	-4.879881	-6.867594	-7.638727
C	-3.989187	-5.357447	-2.608212
H	0.533637	-10.248218	-4.413318
N	-2.736645	-4.776727	-2.626161
C	-3.296487	-0.275592	-5.393729
H	2.395450	-1.872514	-2.789996
H	1.335756	-1.286020	-0.590011
C	1.481476	-3.612007	-4.656881
C	0.107015	-9.245171	-4.366447
C	0.831540	-8.139106	-4.798915
C	0.264630	-6.872393	-4.734158
N	-0.974730	-6.675134	-4.229175
C	-1.688933	-7.753513	-3.830963
C	-1.184222	-9.042220	-3.882037
H	1.842196	-8.235425	-5.196575
H	0.826550	-5.991574	-5.050181
H	-2.690478	-7.563938	-3.451510
C	-4.141813	-1.129971	-4.688107
H	-1.337273	-0.113965	-6.315743
H	-0.659923	-2.422924	-5.691612
H	-4.337366	-3.101284	-3.831720
C	-2.249447	-4.081268	-1.561481
C	-2.980251	-4.036498	-0.380541
C	-4.205542	-4.700139	-0.305106
C	-4.725383	-5.347926	-1.426276
H	-2.597080	-3.488963	0.475500
C	-3.618307	-5.940641	-6.186375
N	-3.467558	-5.598907	-4.897772
H	-4.769139	-4.689196	0.627988
C	-4.401460	-5.848789	-3.924158
C	-5.583174	-6.490085	-4.297144
C	-5.763804	-6.857090	-5.632308
H	-5.706633	-5.820834	-1.388807
C	-0.963491	-3.442545	-1.841303
N	-0.392094	-3.744898	-3.060282
C	0.803241	-3.195419	-3.364964
C	1.438761	-2.299308	-2.489403
H	-5.137350	-0.815653	-4.374626
C	0.854655	-1.981013	-1.278239
C	-0.366739	-2.566398	-0.947348
Ru	-1.807033	-4.766721	-4.324895
H	-0.859640	-2.330653	-0.010646
C	-4.777063	-6.587017	-6.589822
C	-2.420171	-5.556264	-7.063424
H	-6.353439	-6.704430	-3.556252
O	-2.473587	-5.834747	-8.259982

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-717.374197	eV
Kinetic Energy	617.530064	eV
Coulomb (Steric+OrbInt) Energy	57.614419	eV
XC Energy	-720.033107	eV
Dispersion Energy	-10.517892	eV
Total Bonding Energy	-772.780713	eV

Fit Test

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


Sum-of-Fragments:	0.00000000040801
Orthogonalized Fragments:	0.00040280023266
SCF:	0.00087068074384

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
-6.12002562	-2.99325857	-0.49125375	3.033303

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
35.96155688	63.43089502	0.85647779	136.53417269	-20.90881360	-172.49572957

Timing

Factor
Cpu	14298.24958400
System	159.00993700
Elapsed	14743.30110312

Input file

Report data

This HTML file

Title:	/intermolecular_interactions/complex-complex/carboxylates_same_side/CH_pi_pi_pi_2rings_1Hbond CH_pi_pi_pi_2rings_1Hbond
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/95048
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