GENERAL INFO

Title: /PW P00W03O11-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115466
Program: ADF 2019
Author: Buils, Jordi
Formula: HO11W3
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -3
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
Dielectric Constant (EPSL) 78.39000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.32
System 0.02
Elapsed 0.37

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.41
System 0.02
Elapsed 0.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.18
System 0.04
Elapsed 1.27

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -96.3735 eV
Kinetic Energy 121.3548 eV
Coulomb (Steric+OrbInt) Energy -24.9512 eV
XC Energy -118.2372 eV
Solvation -15.1529 eV
Total Bonding Energy -133.3601 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000017507
Orthogonalized Fragments: 0.00012186143720
SCF: 0.00012402268655

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
-79.17532785 -45.64088892 -125.99682036 155.65031969

Quadrupole moment

XX YY ZZ XY XZ YZ
122.58143170 -295.19055478 -797.64901484 478.97550513 -433.12659612 -601.55693682

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.197037 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.639 34.833 61.845 142.317
Internal Energy (kcal.mol-1): 0.889 0.889 36.645 38.422
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 51.854 57.816
G (kJ.mol-1 // kcal.mol-1) -12881.6 // -3078.8

QTAIM

Geometry in the CP search

Atom x y z
W 3.929821 3.484122 7.130517
W 7.280118 3.882086 9.468874
W 4.723180 1.776777 9.770069
O 4.116275 2.661337 5.587628
O 8.452634 3.111882 8.390696
O 6.328424 2.480624 10.576282
O 3.617248 1.985448 11.132581
O 8.220886 4.417524 10.878896
O 2.333976 4.242320 7.141068
O 5.463163 3.173350 8.469876
O 6.787962 5.460087 8.729745
O 3.415338 1.997864 8.322294
O 4.958627 5.097275 6.861551
O 5.121985 0.068133 9.596597
H 5.690729 5.245936 7.559210

Total CPs

Type CP Number
3,-3 15
3,-1 17
3,+1 3

CP type: (3,-3) Atom

CP # x y z rho
1 3.929821 3.484122 7.130517 0.4361416E+07
2 7.280118 3.882086 9.468874 0.4361416E+07
3 4.723180 1.776777 9.770069 0.4361416E+07
4 4.116275 2.661337 5.587628 0.3192308E+03
5 8.452634 3.111882 8.390696 0.3191884E+03
6 6.328424 2.480624 10.576282 0.3189409E+03
7 3.617248 1.985448 11.132581 0.3192129E+03
8 8.220886 4.417524 10.878896 0.3191650E+03
9 2.333976 4.242320 7.141068 0.3192170E+03
10 5.463163 3.173350 8.469876 0.3188381E+03
11 6.787962 5.460087 8.729745 0.3190799E+03
12 3.415338 1.997864 8.322294 0.3189382E+03
13 4.958627 5.097275 6.861551 0.3187044E+03
14 5.121985 0.068133 9.596597 0.3192208E+03
15 5.690729 5.245936 7.559210 0.4161139E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
16 3.068130 3.894482 7.139997 0.2259957E+00 0.8397274E+00 0.2762429E+01 0.6880846E+01 0.2765896E-01 0.3807060E+00 -0.5514802E+00 -0.1707742E+00
17 6.765607 3.143420 10.041530 0.1180798E+00 0.4485169E+00 0.6803407E+00 0.4366432E+01 0.7581544E-01 0.1563536E+00 -0.2005780E+00 -0.4422437E-01
19 5.527191 5.210578 7.404147 0.2930806E+00 -0.1406294E+01 0.4695817E+01 -0.6336490E+01 0.7105529E-02 0.1369080E+00 -0.6253897E+00 -0.4884816E+00
21 6.328554 3.519472 8.946712 0.7706410E-01 0.3103808E+00 0.2769513E+00 0.3098407E+01 0.3169083E-01 0.9180040E-01 -0.1060056E+00 -0.1420519E-01
22 7.914832 3.467007 8.886276 0.2246090E+00 0.8074855E+00 0.2653395E+01 0.7082563E+01 0.7415613E-02 0.3728753E+00 -0.5438793E+00 -0.1710040E+00
23 7.784262 4.169573 10.231269 0.2191684E+00 0.8310777E+00 0.2624619E+01 0.6605944E+01 0.1143822E-01 0.3672652E+00 -0.5267609E+00 -0.1594957E+00
24 4.040319 1.905302 8.996320 0.1382761E+00 0.5097687E+00 0.9529225E+00 0.4998257E+01 0.7911868E-01 0.1911263E+00 -0.2548103E+00 -0.6368407E-01
25 5.578985 2.161661 10.183062 0.1510308E+00 0.5503728E+00 0.1150232E+01 0.5362887E+01 0.7255735E-01 0.2147116E+00 -0.2918300E+00 -0.7711840E-01
27 4.125481 1.891897 10.505688 0.2258666E+00 0.8288540E+00 0.2725428E+01 0.6964477E+01 0.2551267E-01 0.3786646E+00 -0.5501157E+00 -0.1714511E+00
28 3.671845 2.701191 7.771049 0.1347472E+00 0.5003863E+00 0.9030006E+00 0.4877241E+01 0.7485347E-01 0.1850854E+00 -0.2450742E+00 -0.5998883E-01
29 4.030373 3.039164 6.295635 0.2311133E+00 0.8270955E+00 0.2809793E+01 0.7251576E+01 0.1640274E-01 0.3877553E+00 -0.5687368E+00 -0.1809814E+00
30 6.041670 5.302193 7.935353 0.5605337E-01 0.1315804E+00 0.1305559E+00 0.4299567E+01 0.9019251E-02 0.4550253E-01 -0.5810994E-01 -0.1260742E-01
31 7.008907 4.727897 9.068842 0.2027189E+00 0.7390038E+00 0.2154310E+01 0.6523141E+01 0.2091433E-01 0.3240267E+00 -0.4633025E+00 -0.1392758E+00
32 4.939088 0.853205 9.675888 0.2282273E+00 0.8279986E+00 0.2762494E+01 0.7093535E+01 0.2005532E-01 0.3827263E+00 -0.5584530E+00 -0.1757267E+00
33 5.108622 2.510639 9.085332 0.1154811E+00 0.4166971E+00 0.6185085E+00 0.4528742E+01 0.1107493E+00 0.1480792E+00 -0.1919842E+00 -0.4390497E-01
34 4.736501 3.328715 7.836688 0.1085978E+00 0.4146235E+00 0.5659444E+00 0.4108290E+01 0.9441857E-01 0.1400786E+00 -0.1765014E+00 -0.3642278E-01
35 4.490952 4.334472 7.011075 0.1492984E+00 0.5514800E+00 0.1141163E+01 0.5250191E+01 0.1172263E+00 0.2125540E+00 -0.2872379E+00 -0.7468397E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
18 5.785955 4.479081 8.103278 0.1618138E-01 0.7324790E-01 0.4764599E-02 0.9738915E+00 -0.1580474E+01 0.1518030E-01 -0.1204862E-01 0.3131679E-02
20 6.090727 3.008801 9.482392 0.4146399E-01 0.1695284E+00 0.3498862E-01 0.2019092E+01 -0.2476923E+01 0.4251695E-01 -0.4265180E-01 -0.1348570E-03
26 4.422887 2.634779 8.375384 0.4653478E-01 0.1957517E+00 0.5278011E-01 0.2119355E+01 -0.4443256E+01 0.4991142E-01 -0.5088492E-01 -0.9734998E-03

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 29 1 4 1.758479 1.758497 21
2 16 1 9 1.766832 1.766865 22
3 34 1 10 2.059515 2.059693 24
4 28 1 12 1.973319 1.973778 23
5 35 1 13 1.932109 1.933165 23
6 22 2 5 1.769315 1.769376 22
7 17 2 6 2.023899 2.024287 25
8 23 2 8 1.777610 1.777642 23
9 21 2 10 2.191262 2.191636 25
10 31 2 11 1.810696 1.810790 23
11 25 3 6 1.929297 1.929793 23
12 27 3 7 1.767221 1.767231 21
13 33 3 10 2.046581 2.046621 24
14 24 3 12 1.963513 1.963924 23
15 32 3 14 1.763122 1.763132 22
16 30 11 15 1.618620 1.619656 23
17 19 13 15 1.022156 1.022225 16

Timing

Factor
Cpu 1297.91
System 243.36
Elapsed 1623.28


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