EQ3_ADF_SOZORA_EPR

Title:	EQ3_ADF_SOZORA_EPR
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485743
Program:	AMS 2024.102
Author:	Novotny, Jan
Formula:	C15H17Cl2N2O2Ru
Calculation type:	Single point (Phase gas)
Method(s):	DFT ( PBE0 == Not Default == )
Core Treatment :	Frozen Orbital(s)
Hyperfine or Zeeman Interaction :	== Not Default ==
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å]

39
EQ3_ADF_SOZORA_EPR
Ru	0.027596	-0.413574	-0.004171
Cl	2.340274	-0.716321	0.140886
N	-0.149361	-0.509420	2.070954
O	0.313291	1.573670	0.149203
O	-1.955957	-0.087883	-0.123885
Cl	-0.381597	-2.707228	-0.184467
C	-0.556363	2.487516	-0.003106
C	-2.543589	1.032568	-0.240954
C	-1.918083	2.277908	-0.214012
C	-0.021717	3.881631	0.074648
C	-4.027630	0.949035	-0.403108
H	-2.544660	3.151038	-0.320230
H	-0.803588	4.625701	-0.054944
H	0.741450	4.018789	-0.693721
H	0.462586	4.028842	1.041633
H	-4.261831	0.346380	-1.282535
H	-4.482209	1.931219	-0.505340
H	-4.456381	0.439517	0.461760
C	0.701825	0.154468	2.859565
C	0.593454	0.147464	4.235346
C	-0.431649	-0.570114	4.825363
C	-1.315633	-1.252652	4.008851
C	-1.143156	-1.198548	2.640635
H	1.490037	0.696771	2.356434
H	1.310982	0.699358	4.827311
H	-0.540080	-0.596410	5.902374
H	-2.134969	-1.827770	4.418495
H	-1.806243	-1.720718	1.965181
C	-0.765855	-0.818403	-2.863392
C	-0.752855	-0.680379	-4.236400
N	0.135501	-0.223233	-2.075403
H	-1.507012	-1.424916	-2.361713
C	0.227122	0.099212	-4.824493
H	-1.504354	-1.185461	-4.827956
C	1.082703	0.530079	-2.643557
C	1.159988	0.714657	-4.008983
H	0.264120	0.223639	-5.899455
H	1.795238	0.984026	-1.968960
H	1.948187	1.332368	-4.417594

MOLECULAR INFO

Charge:	0
Multiplicity:	1

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-203.729966	eV
Kinetic Energy	338.458237	eV
Coulomb (Steric+OrbInt) Energy	-129.043492	eV
XC Energy	-289.009159	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-310.909328	eV

Fit Test

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


Sum-of-Fragments:	0.00000002540489
Orthogonalized Fragments:	0.00063128145080
SCF:	0.00105514655607

MOs Energies

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X	Y	Z	Total
-1.82897747	2.50979125	-0.06413517	2.510611

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-12.33651514	7.46333317	-2.22789550	-20.86847161	-3.70209849	33.20498675

Timing

Factor
Cpu	33299.61012700
System	804.96149900
Elapsed	34122.64319587

Input file

Report data

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