Wall clock time and date at job start Mon Jan 13 2020 18:28:54 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= -2 * 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 1.21921 * 1 3 3 O 1.21923 * 120.00287 * 2 1 4 4 C 1.50737 * 119.99806 * 179.72875 * 2 1 3 5 5 C 1.52663 * 109.46314 * 29.53868 * 4 2 1 6 6 C 1.52486 * 110.34365 * 181.74475 * 5 4 2 7 Xx 1.80661 * 110.36819 * 290.55259 * 6 5 4 8 7 H 5.51447 * 125.99526 * 215.17091 * 2 1 3 9 8 O 1.40384 * 89.78373 * 185.08691 * 7 6 5 10 9 N 1.75016 * 89.86374 * 305.09390 * 7 6 5 11 10 C 1.34773 * 119.99789 * 179.97438 * 10 7 6 12 11 O 1.21367 * 120.00213 * 0.02562 * 11 10 7 13 12 C 1.49289 * 120.00098 * 180.02562 * 11 10 7 14 13 O 1.21387 * 119.99775 * 354.82954 * 13 11 10 15 14 C 1.47138 * 120.00237 * 174.83320 * 13 11 10 16 15 C 1.40028 * 120.18198 * 5.84595 * 15 13 11 17 16 C 1.37687 * 119.86012 * 180.02562 * 16 15 13 18 17 C 1.38706 * 120.23999 * 0.02562 * 17 16 15 19 18 Cl 1.73601 * 119.80954 * 180.02562 * 18 17 16 20 19 C 1.38466 * 120.38156 * 359.97145 * 18 17 16 21 20 C 1.38127 * 120.13083 * 359.77048 * 20 18 17 22 21 F 1.35095 * 120.12288 * 180.02562 * 21 20 18 23 22 C 1.80715 * 91.23889 * 65.09303 * 7 6 5 24 23 C 1.52650 * 110.06389 * 294.44825 * 23 7 6 25 24 H 1.09084 * 109.33064 * 269.70050 * 4 2 1 26 25 H 1.09129 * 109.34920 * 302.07578 * 5 4 2 27 26 H 1.09142 * 109.34370 * 61.42994 * 5 4 2 28 27 H 1.09142 * 109.35020 * 50.87692 * 6 5 4 29 28 H 1.09134 * 109.35402 * 170.22797 * 6 5 4 30 29 H 1.08003 * 120.06878 * 359.97438 * 16 15 13 31 30 H 1.08005 * 119.87662 * 179.97438 * 17 16 15 32 31 H 1.07997 * 119.93694 * 180.02562 * 20 18 17 33 32 H 1.09062 * 109.39643 * 54.62165 * 23 7 6 34 33 H 1.09063 * 109.38545 * 174.29502 * 23 7 6 35 34 H 1.09037 * 109.38094 * 310.20678 * 24 23 7 36 35 H 1.09052 * 109.37067 * 190.47659 * 24 23 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 1.0559 0.0000 4 6 1.9729 -1.3054 0.0062 5 6 1.1426 -2.3754 -0.6984 6 6 1.8682 -3.7162 -0.6658 7 1 4.4602 -3.6471 -2.5699 8 8 3.5460 -5.0320 -1.4838 9 7 2.3281 -3.1665 -3.0738 10 6 2.8850 -2.9406 -4.2801 11 8 4.0804 -3.0845 -4.4332 12 6 2.0316 -2.5133 -5.4281 13 8 0.8255 -2.4600 -5.3008 14 6 2.6522 -2.1570 -6.7137 15 6 4.0282 -2.3333 -6.9040 16 6 4.6022 -1.9971 -8.1095 17 6 3.8224 -1.4841 -9.1355 18 17 4.5576 -1.0646 -10.6512 19 6 2.4608 -1.3057 -8.9582 20 6 1.8680 -1.6427 -7.7570 21 9 0.5394 -1.4691 -7.5844 22 6 4.1051 -2.4251 -0.6688 23 6 3.3074 -1.1244 -0.7153 24 1 2.1580 -1.6106 1.0370 25 1 0.1784 -2.4735 -0.1968 26 1 0.9764 -2.0792 -1.7356 27 1 2.1733 -3.9375 0.3584 28 1 1.1943 -4.5007 -1.0143 29 1 4.6382 -2.7314 -6.1065 30 1 5.6636 -2.1326 -8.2564 31 1 1.8604 -0.9061 -9.7621 32 1 4.1369 -2.7931 0.3574 33 1 5.1219 -2.2378 -1.0159 34 1 3.1230 -0.8500 -1.7543 35 1 3.8777 -0.3327 -0.2283 RHF calculation, no. of doubly occupied orbitals= 60 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). Cl: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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=-2 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300005728156.mol2 36 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 18:28:54 Heat of formation + Delta-G solvation = 9.616277 kcal Electronic energy + Delta-G solvation = -27374.378506 eV Core-core repulsion = 22744.820924 eV Total energy + Delta-G solvation = -4629.557581 eV No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 329.070 amu Computer time = 1.19 seconds Orbital eigenvalues (eV) -50.19511 -41.22325 -39.92328 -39.59685 -38.51735 -37.56168 -36.21771 -34.85579 -32.50459 -31.77132 -31.03827 -30.77072 -28.28459 -27.32694 -26.45273 -24.28553 -23.01231 -22.23835 -21.67030 -19.92262 -19.65992 -18.91115 -17.92472 -17.73141 -17.08308 -16.65309 -16.54761 -16.23837 -16.08372 -16.04462 -15.72716 -15.26424 -14.77486 -14.56832 -14.53209 -14.34752 -14.10646 -13.77014 -13.59983 -13.36030 -12.99129 -12.81345 -12.65335 -12.44069 -12.30807 -12.10998 -12.03969 -11.58618 -11.42207 -10.26091 -10.20647 -10.17200 -9.98275 -9.95573 -9.36840 -9.26067 -9.14719 -8.97469 -7.64669 -7.03764 -1.33451 -0.94050 -0.04477 0.29082 0.62256 0.76415 0.80415 2.18422 2.68000 2.76241 2.94611 3.11727 3.48829 3.78274 3.82998 3.94533 4.08138 4.12881 4.21285 4.34104 4.58279 4.60681 4.60757 4.70443 4.83253 4.88116 4.91529 4.96505 5.12684 5.13462 5.17140 5.33836 5.41252 5.48401 5.51685 5.66092 5.86586 6.46437 7.38689 8.03787 8.43170 Molecular weight = 329.07amu Principal moments of inertia in cm(-1) A = 0.015159 B = 0.003256 C = 0.003068 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1846.617091 B = 8596.313390 C = 9123.454313 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.737 6.737 2 C 0.480 3.520 3 O -0.731 6.731 4 C -0.139 4.139 5 C -0.067 4.067 6 C -0.003 4.003 7 H 0.159 0.841 8 O -0.837 6.837 9 N -0.378 5.378 10 C 0.310 3.690 11 O -0.598 6.598 12 C 0.399 3.601 13 O -0.459 6.459 14 C -0.215 4.215 15 C -0.028 4.028 16 C -0.124 4.124 17 C 0.032 3.968 18 Cl -0.023 7.023 19 C -0.153 4.153 20 C 0.151 3.849 21 F -0.129 7.129 22 C 0.065 3.935 23 C -0.099 4.099 24 H 0.083 0.917 25 H 0.059 0.941 26 H 0.043 0.957 27 H 0.029 0.971 28 H 0.014 0.986 29 H 0.178 0.822 30 H 0.181 0.819 31 H 0.183 0.817 32 H 0.092 0.908 33 H 0.106 0.894 34 H 0.044 0.956 35 H 0.111 0.889 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.598 1.885 -29.653 31.896 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 -0.656 6.656 2 C 0.320 3.680 3 O -0.649 6.649 4 C -0.159 4.159 5 C -0.104 4.104 6 C -0.065 4.065 7 H 0.117 0.883 8 O -0.780 6.780 9 N -0.207 5.207 10 C 0.080 3.920 11 O -0.493 6.493 12 C 0.273 3.727 13 O -0.332 6.332 14 C -0.218 4.218 15 C -0.046 4.046 16 C -0.143 4.143 17 C 0.005 3.995 18 Cl 0.006 6.994 19 C -0.172 4.172 20 C 0.130 3.870 21 F -0.107 7.107 22 C -0.003 4.003 23 C -0.136 4.136 24 H 0.101 0.899 25 H 0.077 0.923 26 H 0.062 0.938 27 H 0.047 0.953 28 H 0.033 0.967 29 H 0.194 0.806 30 H 0.199 0.801 31 H 0.201 0.799 32 H 0.110 0.890 33 H 0.124 0.876 34 H 0.062 0.938 35 H 0.128 0.872 Dipole moment (debyes) X Y Z Total from point charges 10.606 1.705 -29.334 31.239 hybrid contribution -0.488 -0.292 -0.076 0.574 sum 10.118 1.413 -29.410 31.134 Atomic orbital electron populations 1.90516 1.20194 1.91530 1.63335 1.19090 0.86052 0.88245 0.74628 1.90487 1.74233 1.36703 1.63522 1.21914 0.96921 0.97165 0.99921 1.21049 0.95901 0.94041 0.99441 1.28451 0.93257 0.91695 0.93096 0.88298 1.99550 1.31333 1.81808 1.65295 1.89091 0.86469 1.44736 1.00378 1.23517 0.91244 0.85375 0.91821 1.90281 1.13357 1.61822 1.83884 1.23061 0.88176 0.73114 0.88349 1.90530 1.17644 1.40581 1.84421 1.20615 0.97167 1.10351 0.93682 1.22725 0.92066 0.90840 0.98936 1.21506 1.02555 0.99770 0.90456 1.21043 0.92072 0.97254 0.89133 1.98388 1.81923 1.91199 1.27882 1.21036 0.94766 1.05017 0.96412 1.18001 0.77427 0.97526 0.93998 1.91551 1.30930 1.92380 1.95819 1.30647 0.94223 0.83164 0.92218 1.21487 0.96062 0.96154 0.99862 0.89911 0.92324 0.93816 0.95284 0.96744 0.80582 0.80138 0.79935 0.89005 0.87562 0.93775 0.87158 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 -0.74 -72.71 17.01 19.05 0.32 -72.38 16 2 C 0.48 44.55 7.55 71.25 0.54 45.08 16 3 O -0.73 -69.63 17.02 19.04 0.32 -69.30 16 4 C -0.14 -11.19 2.57 -11.71 -0.03 -11.22 16 5 C -0.07 -5.54 4.59 30.31 0.14 -5.40 16 6 C 0.00 -0.21 4.77 71.81 0.34 0.13 16 7 H 0.16 13.46 7.52 99.48 0.75 14.21 16 8 O -0.84 -78.87 18.81 -148.98 -2.80 -81.67 16 9 N -0.38 -31.94 10.68 -174.62 -1.87 -33.81 16 10 C 0.31 24.24 8.01 87.22 0.70 24.94 16 11 O -0.60 -45.19 11.82 -3.30 -0.04 -45.23 16 12 C 0.40 28.56 7.17 27.59 0.20 28.76 16 13 O -0.46 -34.99 15.93 -3.36 -0.05 -35.04 16 14 C -0.22 -12.64 5.89 -20.01 -0.12 -12.76 16 15 C -0.03 -1.44 9.30 22.57 0.21 -1.23 16 16 C -0.12 -5.00 9.80 22.25 0.22 -4.78 16 17 C 0.03 1.20 6.33 22.44 0.14 1.34 16 18 Cl -0.02 -0.71 28.94 -2.72 -0.08 -0.79 16 19 C -0.15 -6.19 9.79 22.30 0.22 -5.97 16 20 C 0.15 7.81 7.29 22.74 0.17 7.97 16 21 F -0.13 -7.22 15.58 44.97 0.70 -6.52 16 22 C 0.07 4.51 7.28 71.87 0.52 5.03 16 23 C -0.10 -7.30 5.03 30.41 0.15 -7.14 16 24 H 0.08 6.20 8.15 -2.34 -0.02 6.18 16 25 H 0.06 4.87 7.78 -2.32 -0.02 4.85 16 26 H 0.04 3.85 6.44 -2.31 -0.01 3.84 16 27 H 0.03 2.25 7.86 -2.31 -0.02 2.23 16 28 H 0.01 1.20 8.15 -2.32 -0.02 1.18 16 29 H 0.18 10.07 4.84 -3.61 -0.02 10.06 16 30 H 0.18 5.91 8.06 -2.91 -0.02 5.88 16 31 H 0.18 6.04 8.06 -2.91 -0.02 6.02 16 32 H 0.09 5.91 7.84 -2.35 -0.02 5.89 16 33 H 0.11 6.44 8.06 -2.35 -0.02 6.42 16 34 H 0.04 3.48 8.15 -2.37 -0.02 3.46 16 35 H 0.11 7.68 7.76 -2.36 -0.02 7.66 16 Total: -2.00 -202.53 329.83 0.43 -202.10 By element: Atomic # 1 Polarization: 77.36 SS G_CDS: 0.52 Total: 77.88 kcal Atomic # 6 Polarization: 61.37 SS G_CDS: 3.40 Total: 64.76 kcal Atomic # 7 Polarization: -31.94 SS G_CDS: -1.87 Total: -33.81 kcal Atomic # 8 Polarization: -301.39 SS G_CDS: -2.25 Total: -303.64 kcal Atomic # 9 Polarization: -7.22 SS G_CDS: 0.70 Total: -6.52 kcal Atomic # 17 Polarization: -0.71 SS G_CDS: -0.08 Total: -0.79 kcal Total: -202.53 0.43 -202.10 kcal The number of atoms in the molecule is 35 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. REAL300005728156.mol2 36 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 211.719 kcal (2) G-P(sol) polarization free energy of solvation -202.531 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 9.188 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.428 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -202.103 kcal (6) G-S(sol) free energy of system = (1) + (5) 9.616 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.19 seconds