/NCIs/from_gnf1/graphene_layer1/single_point_graphene+layer1 single_point

ATOM INFO

Atomic coordinates [Å]

144
/NCIs/from_gnf1/graphene_layer1/single_point_graphene+layer1 single_point_graphene+layer1
C	-5.695310	-12.315909	0.875237
H	0.358002	-16.444740	5.279872
C	4.955309	-18.481200	1.001313
C	-1.439965	-14.780892	0.852676
C	-4.978844	-8.634449	1.087923
N	0.403792	-13.359621	6.568908
C	1.076008	-16.608223	8.157905
C	-3.569482	-13.547209	0.867604
C	-4.973752	-6.176828	1.197437
C	3.533513	-8.652522	1.361986
C	3.362909	-13.248474	7.453069
C	4.956983	-6.194546	1.430261
C	-0.095606	-13.234479	4.281247
C	-3.563976	-11.093867	1.008810
C	5.669114	-17.248571	1.075719
C	1.406903	-7.420562	1.355365
H	5.226531	-13.830936	6.585203
H	2.430686	-10.261747	8.413084
N	-1.452526	-12.521596	8.457925
H	-0.205956	-15.128960	3.263515
C	1.367804	-15.982851	10.462961
C	4.952641	-11.112040	1.307665
C	4.637528	-13.016502	6.989891
H	-1.461114	-10.464153	8.751642
C	5.664549	-7.425223	1.411714
C	-3.440989	-11.203125	8.382978
N	0.810033	-14.353917	8.838591
C	5.661863	-12.340896	1.277964
C	-0.732214	-16.009731	0.823365
C	-2.848455	-7.411761	1.226444
C	0.394678	-12.614845	13.175094
C	-0.724727	-11.099907	1.096140
C	-0.020815	-14.620733	4.201408
C	-5.684317	-7.403527	1.114447
O	0.317776	-10.824052	7.033483
C	0.694653	-11.103027	1.149262
C	-1.429716	-7.414969	1.274554
C	1.386658	-16.951580	9.469098
C	-4.216624	-12.328477	8.110942
C	0.706767	-13.712092	12.389219
C	2.823109	-14.791770	1.047171
C	-3.554809	-6.180491	1.251902
H	1.068885	-17.358466	7.376800
C	-3.559561	-13.561432	8.066331
C	3.080296	-11.032121	8.007378
C	1.038820	-14.675333	10.119404
N	0.713591	-12.327900	10.424218
C	2.826191	-7.422284	1.385406
C	-1.433033	-9.870193	1.150216
C	-5.714461	-17.222512	0.636806
H	1.620761	-16.227790	11.488043
C	-2.074810	-11.336261	8.547697
C	-4.983445	-11.090861	0.962920
O	-0.642720	-9.291531	10.448631
H	2.951468	-14.250306	7.423131
C	-1.446077	-17.232491	0.750602
C	0.693843	-13.555779	0.992676
C	-3.558779	-8.638189	1.143254
C	5.171856	-11.727750	7.051234
C	0.460731	-9.812210	10.532836
C	-3.580636	-18.460946	0.631425
C	-1.435065	-12.324889	0.991520
C	5.662712	-9.882942	1.360738
N	2.582511	-12.276954	7.947347
C	0.132071	-12.621068	5.500560
C	0.499714	-14.706406	6.538712
C	0.688228	-18.471270	0.791689
C	3.533739	-13.563648	1.142919
C	3.532992	-11.109597	1.263927
H	-0.333504	-12.621867	3.421409
C	0.799325	-15.281871	7.849351
C	4.363071	-10.727196	7.588682
H	4.728501	-9.710154	7.662333
C	0.696986	-8.647843	1.286678
Ru	0.583708	-12.538709	8.296650
H	0.035881	-10.494115	13.137035
C	0.116891	-11.090522	5.807673
C	1.404092	-14.787776	0.968689
C	-3.572810	-16.003203	0.745529
O	-0.072216	-10.333424	4.880370
C	-2.196872	-13.615820	8.245596
C	-5.689662	-9.859321	0.999259
C	0.693819	-16.012824	0.882710
H	-4.119300	-14.469544	7.876658
C	5.665050	-14.797728	1.174966
C	0.273626	-11.382373	12.563092
C	-4.998927	-16.000740	0.711862
C	-5.003275	-18.457934	0.594797
C	4.952933	-13.566902	1.203825
C	4.956708	-16.023255	1.096606
H	0.252984	-12.738001	14.239624
C	1.403166	-12.331739	1.102246
H	-3.900152	-10.223986	8.445167
H	-1.678937	-14.567401	8.204789
C	-0.733426	-18.467874	0.727841
C	-2.863564	-17.229535	0.707928
H	1.637556	-17.976781	9.713598
C	-5.704498	-14.772150	0.752746
C	4.954580	-8.653998	1.384311
C	0.460505	-11.263584	11.186443
C	2.823749	-9.879234	1.296170
C	2.820088	-17.242782	0.944892
C	0.700162	-6.189318	1.377091
C	0.846741	-13.544529	11.020543
C	-0.719299	-6.186976	1.341454
C	3.533744	-18.478067	0.934040
C	-4.989459	-13.544829	0.832878
O	1.606192	-9.428574	10.263826
C	2.824364	-12.335714	1.171955
C	1.404441	-9.876539	1.248834
C	-2.857480	-12.323001	0.954775
C	-0.723144	-8.645166	1.241289
C	-0.726350	-13.552755	0.935202
C	0.290838	-15.364789	5.331497
C	1.403738	-17.239516	0.872780
C	3.536876	-6.193398	1.424113
C	-2.852295	-9.867467	1.102514
H	0.839307	-14.689718	12.833715
C	3.531636	-16.019886	1.030957
C	-2.860777	-14.778757	0.819358
H	6.169758	-11.514983	6.697210
H	-5.280492	-12.251253	7.941728
H	1.226329	-19.407588	0.778743
H	-1.272999	-19.401123	0.662121
H	2.994543	-19.411959	0.874700
H	5.493861	-19.417333	0.996023
H	-3.042674	-19.396948	0.601266
H	6.748368	-17.248803	1.115996
H	6.744395	-14.798729	1.212713
H	-5.544118	-19.390860	0.535211
H	-6.794160	-17.217577	0.611539
H	-6.784087	-14.767695	0.723091
H	6.741337	-12.342416	1.311817
H	-6.774758	-12.311819	0.840788
H	6.742484	-9.884076	1.383159
H	-6.768922	-9.855013	0.959368
H	1.241509	-5.255799	1.420665
H	-1.258633	-5.251580	1.365216
H	6.744532	-7.426471	1.418466
H	-5.512561	-5.241079	1.219129
H	5.498190	-5.260118	1.449026
H	-6.763460	-7.399609	1.071446
H	-3.013634	-5.247830	1.312616
H	2.997438	-5.258087	1.448871

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-1037.346206	eV
Kinetic Energy	891.215124	eV
Coulomb (Steric+OrbInt) Energy	103.387946	eV
XC Energy	-1000.286643	eV
Dispersion Energy	-12.866188	eV
Total Bonding Energy	-1055.895967	eV

Fit Test

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


Sum-of-Fragments:	0.00000000034812
Orthogonalized Fragments:	0.00052005069745
SCF:	0.00134343306676

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
0.12308249	-4.27046930	-0.17278999	4.273964

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-38.00795494	-11.52929130	2.89580578	231.65690236	-120.21476232	-193.64894742

Timing

Factor
Cpu	1221.82835900
System	9.34458400
Elapsed	1255.31433821

Input file

Report data

This HTML file

Title:	/NCIs/from_gnf1/graphene_layer1/single_point_graphene+layer1 single_point_graphene+layer1
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/95037
Program:	AMS 2021.101
Author:	Nicaso, Marco
Formula:	C93H41N5O4Ru
Calculation type:	Single point (Phase gas)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

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