Wall clock time and date at job start Tue Jan 14 2020 11:24:59 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 O 2 2 C 1.21920 * 1 3 3 O 1.21921 * 120.00282 * 2 1 4 4 C 1.50705 * 119.99866 * 179.97438 * 2 1 3 5 5 N 1.46499 * 109.47090 * 0.02562 * 4 2 1 6 6 C 1.34965 * 126.38824 * 269.99925 * 5 4 2 7 7 N 1.30553 * 108.85462 * 179.76382 * 6 5 4 8 8 C 1.34370 * 109.32118 * 0.38217 * 7 6 5 9 9 N 1.40515 * 126.05338 * 179.88319 * 8 7 6 10 10 C 1.34779 * 120.00249 * 179.69005 * 9 8 7 11 11 O 1.21597 * 120.00178 * 359.97438 * 10 9 8 12 12 N 1.34778 * 120.00009 * 179.97438 * 10 9 8 13 13 C 1.39157 * 119.99908 * 185.67512 * 12 10 9 14 14 C 1.35170 * 120.00941 * 25.09431 * 13 12 10 15 15 C 1.40124 * 122.28225 * 179.97438 * 14 13 12 16 16 C 1.34675 * 122.50074 * 0.02562 * 15 14 13 17 17 C 1.47636 * 120.35823 * 359.97420 * 16 15 14 18 18 C 1.48119 * 117.50214 * 0.02562 * 17 16 15 19 19 N 1.32242 * 116.67422 * 179.97438 * 18 17 16 20 Xx 1.67121 * 100.50169 * 359.97438 * 19 18 17 21 20 N 1.32738 * 125.96829 * 179.97438 * 17 16 15 22 21 C 1.35213 * 107.90070 * 359.61944 * 8 7 6 23 22 H 1.09000 * 109.47492 * 240.00131 * 4 2 1 24 23 H 1.09001 * 109.46799 * 119.99926 * 4 2 1 25 24 H 1.07992 * 125.56940 * 359.97438 * 6 5 4 26 25 H 0.96996 * 119.99855 * 359.68500 * 9 8 7 27 26 H 0.97005 * 119.99910 * 5.68470 * 12 10 9 28 27 H 1.08005 * 118.86268 * 0.02562 * 14 13 12 29 28 H 1.07998 * 118.75019 * 180.02562 * 15 14 13 30 29 H 1.08007 * 119.81950 * 179.97438 * 16 15 14 31 30 H 1.08001 * 126.65386 * 180.19573 * 22 8 7 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9727 -1.3052 0.0006 5 7 1.0207 -2.4186 0.0005 6 6 0.4999 -3.0270 1.0869 7 7 -0.3128 -3.9699 0.6935 8 6 -0.3357 -4.0054 -0.6496 9 7 -1.0906 -4.8877 -1.4408 10 6 -1.0257 -4.8113 -2.7848 11 8 -0.3141 -3.9786 -3.3128 12 7 -1.7494 -5.6580 -3.5437 13 6 -1.5938 -5.6590 -4.9266 14 6 -0.4350 -5.2331 -5.4768 15 6 -0.2269 -5.2144 -6.8624 16 6 -1.1648 -5.6181 -7.7405 17 6 -2.4738 -6.1057 -7.2626 18 6 -2.7024 -6.1288 -5.7994 19 7 -3.8805 -6.5679 -5.3894 20 7 -3.4744 -6.5281 -8.0258 21 6 0.4918 -3.0379 -1.1050 22 1 2.5994 -1.3626 0.8906 23 1 2.5993 -1.3633 -0.8894 24 1 0.7172 -2.7728 2.1137 25 1 -1.6585 -5.5518 -1.0197 26 1 -2.3788 -6.2665 -3.1259 27 1 0.3583 -4.8962 -4.8260 28 1 0.7217 -4.8630 -7.2405 29 1 -0.9582 -5.5850 -8.8001 30 1 0.6973 -2.7989 -2.1380 RHF calculation, no. of doubly occupied orbitals= 53 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300013458633.mol2 31 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:24:59 Heat of formation + Delta-G solvation = 101.452327 kcal Electronic energy + Delta-G solvation = -22836.193650 eV Core-core repulsion = 18979.084294 eV Total energy + Delta-G solvation = -3857.109356 eV No. of doubly occupied orbitals = 53 Molecular weight (most abundant/longest-lived isotopes) = 285.087 amu Computer time = 2.26 seconds Orbital eigenvalues (eV) -43.13073 -41.91964 -39.78455 -39.54023 -36.63928 -36.14608 -35.15599 -35.02693 -34.14806 -32.88555 -30.11408 -29.45584 -28.17130 -26.56523 -24.25352 -22.85803 -22.20294 -21.85457 -21.14740 -20.64664 -19.38711 -18.73416 -17.90760 -17.30698 -17.02538 -16.73072 -16.58178 -16.35811 -15.93891 -15.64437 -15.52201 -15.24034 -14.95436 -14.79335 -14.67723 -14.32319 -14.03354 -13.33938 -13.11288 -13.07666 -12.65346 -12.11314 -11.80420 -11.40888 -11.17049 -11.06617 -10.70350 -10.49169 -10.39628 -9.61518 -9.23013 -9.02884 -8.69094 -2.82716 -1.32980 0.46705 0.92864 0.97462 1.13726 1.57884 2.05515 2.29395 2.48118 2.55558 2.83339 2.85107 3.32884 3.53476 3.86773 3.98972 4.05640 4.12396 4.19834 4.22939 4.39359 4.50465 4.53919 4.72457 4.86810 5.01325 5.18263 5.28187 5.30097 5.43702 5.60057 5.81910 5.89436 6.22907 6.49348 7.06212 7.13742 7.85467 8.14639 Molecular weight = 285.09amu Principal moments of inertia in cm(-1) A = 0.026305 B = 0.003930 C = 0.003638 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1064.179495 B = 7122.901440 C = 7695.637824 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.719 6.719 2 C 0.463 3.537 3 O -0.730 6.730 4 C 0.057 3.943 5 N -0.427 5.427 6 C 0.202 3.798 7 N -0.526 5.526 8 C 0.211 3.789 9 N -0.621 5.621 10 C 0.714 3.286 11 O -0.568 6.568 12 N -0.648 5.648 13 C 0.215 3.785 14 C -0.143 4.143 15 C 0.016 3.984 16 C -0.115 4.115 17 C 0.199 3.801 18 C 0.153 3.847 19 N -0.459 5.459 20 N -0.300 5.300 21 C -0.063 4.063 22 H 0.133 0.867 23 H 0.117 0.883 24 H 0.233 0.767 25 H 0.425 0.575 26 H 0.424 0.576 27 H 0.166 0.834 28 H 0.202 0.798 29 H 0.204 0.796 30 H 0.188 0.812 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.477 -18.624 -12.847 22.890 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 O -0.635 6.635 2 C 0.300 3.700 3 O -0.648 6.648 4 C -0.068 4.068 5 N -0.108 5.108 6 C -0.082 4.082 7 N -0.250 5.250 8 C -0.010 4.010 9 N -0.270 5.270 10 C 0.414 3.586 11 O -0.445 6.445 12 N -0.293 5.293 13 C 0.110 3.890 14 C -0.170 4.170 15 C -0.007 4.007 16 C -0.141 4.141 17 C -0.028 4.028 18 C -0.081 4.081 19 N -0.217 5.217 20 N -0.059 5.059 21 C -0.200 4.200 22 H 0.151 0.849 23 H 0.135 0.865 24 H 0.249 0.751 25 H 0.263 0.737 26 H 0.262 0.738 27 H 0.183 0.817 28 H 0.218 0.782 29 H 0.221 0.779 30 H 0.205 0.795 Dipole moment (debyes) X Y Z Total from point charges 0.967 -18.947 -13.118 23.065 hybrid contribution 0.073 0.343 0.318 0.473 sum 1.041 -18.604 -12.800 22.606 Atomic orbital electron populations 1.90678 1.19740 1.91114 1.62002 1.19329 0.86558 0.88257 0.75815 1.90661 1.74322 1.36094 1.63764 1.22845 0.91699 0.85352 1.06893 1.45165 1.33771 1.24981 1.06924 1.25165 0.95550 0.92379 0.95055 1.69785 1.22382 1.23756 1.09090 1.16993 0.99409 0.96120 0.88450 1.41145 1.46682 1.36193 1.02962 1.15409 0.81260 0.81090 0.80833 1.90816 1.43981 1.38165 1.71506 1.42006 1.44070 1.39449 1.03785 1.17639 0.89061 1.02149 0.80153 1.21331 0.96299 1.01617 0.97779 1.21391 1.00276 0.88606 0.90432 1.22288 0.84813 1.05124 1.01864 1.27580 0.96154 0.87633 0.91394 1.24505 0.95044 1.02100 0.86446 1.87870 1.12055 0.94613 1.27188 1.87982 1.03468 1.24708 0.89731 1.22902 1.04419 0.98993 0.93653 0.84911 0.86517 0.75113 0.73721 0.73782 0.81669 0.78159 0.77914 0.79502 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 45. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 O -0.72 -50.07 17.33 19.05 0.33 -49.74 16 2 C 0.46 28.53 8.13 71.24 0.58 29.11 16 3 O -0.73 -49.99 18.00 19.05 0.34 -49.64 16 4 C 0.06 2.46 6.71 85.63 0.57 3.04 16 5 N -0.43 -17.90 2.25 -532.29 -1.20 -19.09 16 6 C 0.20 7.65 12.55 180.27 2.26 9.91 16 7 N -0.53 -20.00 11.26 -196.98 -2.22 -22.21 16 8 C 0.21 7.82 8.01 131.03 1.05 8.87 16 9 N -0.62 -17.21 5.47 -322.74 -1.76 -18.98 16 10 C 0.71 18.85 8.30 179.05 1.49 20.33 16 11 O -0.57 -17.83 10.65 -4.02 -0.04 -17.87 16 12 N -0.65 -13.07 5.36 -312.13 -1.67 -14.74 16 13 C 0.21 4.15 6.64 40.07 0.27 4.41 16 14 C -0.14 -2.11 8.58 22.02 0.19 -1.93 16 15 C 0.02 0.11 9.83 21.91 0.22 0.32 16 16 C -0.12 -0.90 10.27 23.94 0.25 -0.65 16 17 C 0.20 3.66 7.36 44.12 0.32 3.98 16 18 C 0.15 3.41 7.33 44.51 0.33 3.73 16 19 N -0.46 -13.01 18.95 -42.73 -0.81 -13.82 16 20 N -0.30 -7.02 19.05 -43.27 -0.82 -7.85 16 21 C -0.06 -2.60 10.43 83.14 0.87 -1.73 16 22 H 0.13 4.72 8.14 -2.39 -0.02 4.71 16 23 H 0.12 4.50 8.14 -2.39 -0.02 4.48 16 24 H 0.23 6.93 8.06 -2.91 -0.02 6.91 16 25 H 0.42 8.98 8.85 -92.71 -0.82 8.16 16 26 H 0.42 6.99 8.77 -92.70 -0.81 6.18 16 27 H 0.17 2.90 5.60 -2.91 -0.02 2.88 16 28 H 0.20 -0.37 8.06 -2.91 -0.02 -0.39 16 29 H 0.20 0.10 8.06 -2.91 -0.02 0.08 16 30 H 0.19 7.71 5.86 -2.91 -0.02 7.69 16 Total: -1.00 -92.61 281.98 -1.25 -93.86 By element: Atomic # 1 Polarization: 42.47 SS G_CDS: -1.78 Total: 40.69 kcal Atomic # 6 Polarization: 71.02 SS G_CDS: 8.39 Total: 79.41 kcal Atomic # 7 Polarization: -88.21 SS G_CDS: -8.49 Total: -96.70 kcal Atomic # 8 Polarization: -117.89 SS G_CDS: 0.63 Total: -117.26 kcal Total: -92.61 -1.25 -93.86 kcal The number of atoms in the molecule is 30 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300013458633.mol2 31 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 195.309 kcal (2) G-P(sol) polarization free energy of solvation -92.611 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 102.698 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.245 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -93.857 kcal (6) G-S(sol) free energy of system = (1) + (5) 101.452 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.26 seconds