Wall clock time and date at job start Mon Jan 13 2020 22:00:46 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.21925 * 1 3 3 O 1.21928 * 119.99931 * 2 1 4 4 C 1.50697 * 119.99842 * 180.02562 * 2 1 3 5 5 O 1.42895 * 109.47427 * 359.97438 * 4 2 1 6 6 C 1.42900 * 114.00474 * 180.02562 * 5 4 2 7 7 C 1.50693 * 109.47299 * 179.97438 * 6 5 4 8 8 C 1.36092 * 126.52585 * 90.00051 * 7 6 5 9 9 C 1.47425 * 126.44772 * 0.03382 * 8 7 6 10 10 O 1.21606 * 119.99848 * 354.21287 * 9 8 7 11 11 N 1.34777 * 119.99522 * 174.20793 * 9 8 7 12 12 C 1.47607 * 118.63605 * 174.35155 * 11 9 8 13 13 C 1.53957 * 112.14106 * 222.12993 * 12 11 9 14 14 C 1.50881 * 110.09094 * 40.57080 * 13 12 11 15 15 C 1.52573 * 109.36084 * 268.11191 * 14 13 12 16 Xx 1.56996 * 108.51277 * 206.26814 * 15 14 13 17 16 O 1.42004 * 119.99955 * 150.00352 * 16 15 14 18 17 O 1.41995 * 120.00318 * 329.99758 * 16 15 14 19 18 C 1.47096 * 114.32272 * 85.01144 * 15 14 13 20 19 C 1.44575 * 118.64792 * 354.33574 * 11 9 8 21 20 N 1.36068 * 107.10436 * 179.77381 * 8 7 6 22 21 C 1.29930 * 108.47584 * 0.22339 * 21 8 7 23 22 O 1.34054 * 109.24481 * 0.02562 * 22 21 8 24 23 H 1.09004 * 109.47296 * 239.99450 * 4 2 1 25 24 H 1.09002 * 109.47336 * 119.99846 * 4 2 1 26 25 H 1.09004 * 109.47009 * 59.99823 * 6 5 4 27 26 H 1.08996 * 109.46984 * 300.00050 * 6 5 4 28 27 H 1.09002 * 108.94849 * 101.44872 * 12 11 9 29 28 H 1.08995 * 108.88161 * 342.76818 * 12 11 9 30 29 H 1.08997 * 109.37051 * 280.37756 * 13 12 11 31 30 H 1.09000 * 109.36556 * 160.75957 * 13 12 11 32 31 H 1.09002 * 109.49098 * 148.15129 * 14 13 12 33 32 H 1.09000 * 109.51094 * 28.09125 * 14 13 12 34 33 H 1.09002 * 108.50831 * 323.91562 * 15 14 13 35 34 H 0.96705 * 114.00080 * 359.97438 * 17 16 15 36 35 H 0.96697 * 114.00089 * 180.02562 * 18 16 15 37 36 H 1.08990 * 109.32805 * 57.46398 * 19 15 14 38 37 H 1.09008 * 109.32552 * 176.94136 * 19 15 14 39 38 H 1.08998 * 109.44610 * 209.30877 * 20 11 9 40 39 H 1.09001 * 109.45092 * 329.25129 * 20 11 9 41 40 H 1.08009 * 125.38095 * 179.97438 * 22 21 8 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 8 1.0442 -2.3912 -0.0005 6 6 1.6586 -3.6814 -0.0004 7 6 0.5920 -4.7458 0.0003 8 6 0.0181 -5.3183 -1.0929 9 6 0.3236 -5.0142 -2.5027 10 8 1.0841 -4.1061 -2.7779 11 7 -0.2401 -5.7428 -3.4865 12 6 -0.0146 -5.3348 -4.8870 13 6 -1.2971 -5.4314 -5.7333 14 6 -2.4817 -4.9427 -4.9367 15 6 -3.1292 -6.1224 -4.2178 16 8 -5.6038 -6.8347 -3.9356 17 8 -5.0550 -4.4410 -3.8000 18 6 -2.5129 -6.4561 -2.9245 19 6 -1.0403 -6.8919 -3.1266 20 7 -0.8864 -6.2283 -0.6398 21 6 -0.8719 -6.2115 0.6593 22 8 0.0244 -5.3075 1.0796 23 1 2.5995 -1.3632 0.8893 24 1 2.5994 -1.3625 -0.8906 25 1 2.2789 -3.7884 0.8896 26 1 2.2787 -3.7885 -0.8904 27 1 0.7478 -5.9791 -5.3251 28 1 0.3420 -4.3049 -4.9013 29 1 -1.4606 -6.4689 -6.0247 30 1 -1.1863 -4.8196 -6.6286 31 1 -3.2071 -4.4836 -5.6083 32 1 -2.1491 -4.2080 -4.2034 33 1 -3.0674 -6.9978 -4.8643 34 1 -5.2299 -7.7169 -4.0664 35 1 -6.0056 -4.3351 -3.6576 36 1 -2.5446 -5.5824 -2.2737 37 1 -3.0692 -7.2698 -2.4590 38 1 -0.9875 -7.6346 -3.9227 39 1 -0.6593 -7.3241 -2.2013 40 1 -1.4857 -6.8279 1.2996 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 No. of singly occupied orbitals= 1 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300009850721.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 22:00:46 Heat of formation + Delta-G solvation = -84.676071 kcal Electronic energy + Delta-G solvation = -29718.449364 eV Core-core repulsion = 25156.643475 eV Total energy + Delta-G solvation = -4561.805888 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 314.144 amu Computer time = 1.56 seconds Orbital eigenvalues (eV) -43.67923 -40.75224 -38.20776 -37.63638 -36.20536 -35.36271 -34.22324 -33.35786 -32.18875 -31.52775 -31.50932 -31.23113 -28.06988 -27.04715 -25.98346 -25.40055 -24.14849 -22.71111 -21.43698 -21.08835 -19.76928 -18.25056 -18.02002 -17.21663 -16.92515 -16.52901 -16.14783 -15.63239 -15.53780 -15.35934 -15.10575 -14.85976 -14.49203 -14.19874 -14.12546 -14.01406 -13.66768 -13.60994 -13.29274 -13.15476 -12.92491 -12.74212 -12.68014 -12.36408 -11.93989 -11.68974 -11.60286 -11.38797 -11.25445 -11.17235 -10.81877 -10.31718 -9.95957 -9.54296 -9.41397 -9.17004 -8.96688 -8.46353 -7.64493 -7.51233 -7.09137 -5.14674 -1.24918 0.85714 1.73994 2.22953 2.49415 2.96847 3.46404 3.65101 3.73306 3.84581 4.03819 4.13486 4.23419 4.34772 4.42301 4.49302 4.54217 4.80235 4.92991 4.98135 5.04769 5.11727 5.21376 5.29200 5.31777 5.39977 5.42909 5.56603 5.60037 5.61114 5.72565 5.90233 6.04931 6.18028 6.66868 6.71155 6.71653 7.19343 7.65409 7.75728 7.79821 7.98718 10.50481 10.94160 Molecular weight = 314.14amu Principal moments of inertia in cm(-1) A = 0.012636 B = 0.004521 C = 0.004244 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2215.318166 B = 6192.150726 C = 6596.161435 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.673 6.673 2 C 0.500 3.500 3 O -0.694 6.694 4 C 0.001 3.999 5 O -0.345 6.345 6 C 0.125 3.875 7 C 0.075 3.925 8 C -0.073 4.073 9 C 0.604 3.396 10 O -0.498 6.498 11 N -0.612 5.612 12 C 0.103 3.897 13 C -0.120 4.120 14 C -0.162 4.162 15 C 0.337 3.663 16 O -0.749 6.749 17 O -0.631 6.631 18 C -0.193 4.193 19 C 0.144 3.856 20 N -0.473 5.473 21 C 0.185 3.815 22 O -0.187 6.187 23 H 0.047 0.953 24 H 0.051 0.949 25 H 0.064 0.936 26 H 0.095 0.905 27 H 0.080 0.920 28 H 0.105 0.895 29 H 0.078 0.922 30 H 0.112 0.888 31 H 0.123 0.877 32 H 0.105 0.895 33 H 0.125 0.875 34 H 0.291 0.709 35 H 0.340 0.660 36 H 0.114 0.886 37 H 0.120 0.880 38 H 0.086 0.914 39 H 0.142 0.858 40 H 0.257 0.743 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.510 -26.769 -8.796 28.288 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 -0.587 6.587 2 C 0.334 3.666 3 O -0.612 6.612 4 C -0.078 4.078 5 O -0.264 6.264 6 C 0.048 3.952 7 C 0.018 3.982 8 C -0.193 4.193 9 C 0.391 3.609 10 O -0.371 6.371 11 N -0.346 5.346 12 C -0.018 4.018 13 C -0.158 4.158 14 C -0.199 4.199 15 C 0.310 3.690 16 O -0.571 6.571 17 O -0.463 6.463 18 C -0.232 4.232 19 C 0.020 3.980 20 N -0.204 5.204 21 C -0.043 4.043 22 O -0.072 6.072 23 H 0.065 0.935 24 H 0.070 0.930 25 H 0.082 0.918 26 H 0.113 0.887 27 H 0.098 0.902 28 H 0.123 0.877 29 H 0.097 0.903 30 H 0.130 0.870 31 H 0.141 0.859 32 H 0.123 0.877 33 H 0.143 0.857 34 H 0.121 0.879 35 H 0.175 0.825 36 H 0.132 0.868 37 H 0.138 0.862 38 H 0.104 0.896 39 H 0.160 0.840 40 H 0.272 0.728 Dipole moment (debyes) X Y Z Total from point charges 2.580 -25.629 -9.324 27.394 hybrid contribution -0.504 -0.493 0.739 1.022 sum 2.075 -26.122 -8.585 27.575 Atomic orbital electron populations 1.90656 1.17616 1.90022 1.60370 1.17959 0.86668 0.85054 0.76942 1.90687 1.74236 1.32359 1.63878 1.24125 0.94177 0.90389 0.99103 1.88203 1.32345 1.10630 1.95235 1.20915 0.88931 0.82788 1.02602 1.23558 0.96148 0.95317 0.83171 1.21193 1.01086 1.01946 0.95032 1.16865 0.80086 0.81179 0.82749 1.90905 1.34333 1.29209 1.82609 1.47644 1.51406 1.29210 1.06353 1.22086 0.96508 1.04128 0.79100 1.21742 0.91789 1.03414 0.98882 1.22065 0.96622 0.98653 1.02514 1.30455 0.43704 0.97009 0.97837 1.94126 1.42400 1.22532 1.98026 1.93408 1.25383 1.29403 1.98110 1.22484 0.95848 1.07575 0.97244 1.21830 0.84127 0.87070 1.05001 1.70803 1.19304 1.20220 1.10025 1.28103 0.92386 0.92460 0.91324 1.84436 1.43295 1.43253 1.36183 0.93456 0.93041 0.91786 0.88704 0.90205 0.87684 0.90303 0.86964 0.85873 0.87660 0.85719 0.87949 0.82543 0.86802 0.86172 0.89579 0.84039 0.72766 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 25. 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 -0.67 -25.71 17.40 -26.63 -0.46 -26.17 16 2 C 0.50 17.39 8.13 36.00 0.29 17.68 16 3 O -0.69 -25.75 18.00 -20.23 -0.36 -26.11 16 4 C 0.00 0.01 6.50 36.00 0.23 0.25 16 5 O -0.35 -8.69 9.86 -55.08 -0.54 -9.23 16 6 C 0.13 2.23 5.87 36.00 0.21 2.44 16 7 C 0.08 1.18 7.07 -35.08 -0.25 0.93 16 8 C -0.07 -1.01 6.42 -83.02 -0.53 -1.54 16 9 C 0.60 8.22 7.60 -12.52 -0.10 8.13 16 10 O -0.50 -8.65 14.20 5.27 0.07 -8.58 16 11 N -0.61 -5.27 2.24 -173.77 -0.39 -5.66 16 12 C 0.10 0.66 6.07 -2.94 -0.02 0.64 16 13 C -0.12 -0.48 5.71 -27.30 -0.16 -0.63 16 14 C -0.16 -1.31 4.61 -28.01 -0.13 -1.44 16 15 C 0.34 2.75 4.65 -29.78 -0.14 2.62 16 16 O -0.75 -14.33 17.84 -57.73 -1.03 -15.36 16 17 O -0.63 -12.52 16.84 -57.73 -0.97 -13.50 16 18 C -0.19 -1.49 4.88 -28.56 -0.14 -1.63 16 19 C 0.14 0.80 4.96 -4.06 -0.02 0.78 16 20 N -0.47 -4.93 6.46 -11.48 -0.07 -5.00 16 21 C 0.19 1.70 13.19 51.96 0.69 2.38 16 22 O -0.19 -2.46 10.73 6.50 0.07 -2.39 16 23 H 0.05 1.12 8.14 -51.93 -0.42 0.70 16 24 H 0.05 1.26 8.14 -51.93 -0.42 0.84 16 25 H 0.06 0.97 8.14 -51.93 -0.42 0.55 16 26 H 0.10 1.60 6.62 -51.93 -0.34 1.26 16 27 H 0.08 0.34 8.14 -51.93 -0.42 -0.08 16 28 H 0.10 0.96 7.02 -51.93 -0.36 0.59 16 29 H 0.08 0.08 7.32 -51.93 -0.38 -0.30 16 30 H 0.11 0.31 8.14 -51.93 -0.42 -0.11 16 31 H 0.12 1.12 7.91 -51.93 -0.41 0.70 16 32 H 0.10 1.21 7.48 -51.93 -0.39 0.82 16 33 H 0.13 0.42 7.35 -51.93 -0.38 0.04 16 34 H 0.29 4.10 9.01 45.56 0.41 4.51 16 35 H 0.34 6.43 9.20 45.56 0.42 6.85 16 36 H 0.11 1.36 7.22 -51.93 -0.37 0.98 16 37 H 0.12 0.79 8.14 -51.92 -0.42 0.36 16 38 H 0.09 0.14 8.06 -51.93 -0.42 -0.28 16 39 H 0.14 0.86 5.36 -51.93 -0.28 0.58 16 40 H 0.26 0.89 8.06 -52.48 -0.42 0.46 16 LS Contribution 338.65 15.07 5.10 5.10 Total: -1.00 -53.72 338.65 -4.11 -57.83 By element: Atomic # 1 Polarization: 23.95 SS G_CDS: -5.47 Total: 18.48 kcal Atomic # 6 Polarization: 30.65 SS G_CDS: -0.05 Total: 30.60 kcal Atomic # 7 Polarization: -10.20 SS G_CDS: -0.46 Total: -10.66 kcal Atomic # 8 Polarization: -98.12 SS G_CDS: -3.23 Total: -101.35 kcal Total LS contribution 5.10 Total: 5.10 kcal Total: -53.72 -4.11 -57.83 kcal The number of atoms in the molecule is 40 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. REAL300009850721.mol2 41 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 -26.846 kcal (2) G-P(sol) polarization free energy of solvation -53.719 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -80.565 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.111 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -57.830 kcal (6) G-S(sol) free energy of system = (1) + (5) -84.676 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.56 seconds