Wall clock time and date at job start Mon Jan 13 2020 11:26:19 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 C 2 2 N 1.45169 * 1 3 3 C 1.39556 * 121.25252 * 2 1 4 4 O 1.25543 * 119.42907 * 357.66826 * 3 2 1 5 5 C 1.42597 * 126.99933 * 176.70021 * 3 2 1 6 6 C 1.41417 * 121.98479 * 312.43919 * 5 3 2 7 7 C 1.40704 * 120.72105 * 181.00547 * 6 5 3 8 8 C 1.41563 * 121.20028 * 1.44799 * 7 6 5 9 9 C 1.41352 * 117.92894 * 358.76471 * 8 7 6 10 10 C 1.40601 * 120.99150 * 0.39830 * 9 8 7 11 11 S 1.85954 * 120.97781 * 178.44660 * 8 7 6 12 12 F 8.83020 * 165.17939 * 10.72179 * 2 1 3 13 13 F 1.73386 * 92.54119 * 224.85810 * 11 8 7 14 14 F 1.73275 * 92.18938 * 45.18036 * 11 8 7 15 15 F 1.73344 * 91.70392 * 314.26375 * 11 8 7 16 16 F 1.73330 * 92.51708 * 134.40619 * 11 8 7 17 17 C 1.37787 * 116.00480 * 181.24434 * 2 1 3 18 18 N 1.34200 * 126.22666 * 324.20401 * 17 2 1 19 19 N 1.29159 * 106.97183 * 179.97438 * 18 17 2 20 20 N 1.29301 * 109.60427 * 359.48452 * 19 18 17 21 21 N 1.29084 * 109.41228 * 359.97438 * 20 19 18 22 22 H 1.09333 * 110.52999 * 131.86904 * 1 2 3 23 23 H 1.09138 * 114.04157 * 12.49764 * 1 2 3 24 24 H 1.09102 * 109.72688 * 251.90020 * 1 2 3 25 25 H 1.02346 * 120.72029 * 0.61731 * 6 5 3 26 26 H 1.02235 * 118.34670 * 181.24940 * 7 6 5 27 27 H 1.02274 * 120.38791 * 180.65170 * 9 8 7 28 28 H 1.02494 * 118.54409 * 180.29392 * 10 9 8 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 7 1.4517 0.0000 0.0000 3 6 2.1757 1.1931 0.0000 4 8 1.5618 2.2872 -0.0445 5 6 3.5929 1.3368 0.0656 6 6 4.3742 0.6338 1.0118 7 6 5.7689 0.8117 1.0667 8 6 6.4271 1.7182 0.2012 9 6 5.6430 2.4221 -0.7409 10 6 4.2514 2.2335 -0.8098 11 16 8.2651 1.9801 0.3080 12 9 9.9881 2.2193 0.4202 13 9 8.1034 3.7032 0.2031 14 9 8.5687 0.2773 0.4113 15 9 8.1998 2.0996 2.0361 16 9 8.4558 1.8830 -1.4121 17 6 2.0558 -1.2381 -0.0269 18 7 1.6144 -2.3494 0.5823 19 7 2.4592 -3.2883 0.3123 20 7 3.3992 -2.8220 -0.4432 21 7 3.1808 -1.5715 -0.6774 22 1 -0.3834 -0.6834 -0.7625 23 1 -0.4446 0.9731 -0.2157 24 1 -0.3683 -0.3191 0.9762 25 1 3.9367 -0.0109 1.6754 26 1 6.3006 0.2707 1.7521 27 1 6.0811 3.0788 -1.3911 28 1 3.7199 2.7600 -1.5103 RHF calculation, no. of doubly occupied orbitals= 58 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300019630629.0 28 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 11:26:19 Heat of formation + Delta-G solvation = -128.666291 kcal Electronic energy + Delta-G solvation = -28514.736475 eV Core-core repulsion = 23294.150414 eV Total energy + Delta-G solvation = -5220.586061 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 328.034 amu Computer time = 0.56 seconds Orbital eigenvalues (eV) -49.44278 -49.39503 -47.95378 -46.35657 -45.54772 -43.21160 -41.03042 -38.97896 -36.73510 -33.20630 -32.70806 -32.41728 -30.84462 -28.32380 -25.69631 -24.40002 -23.88382 -22.87453 -22.72557 -21.03479 -20.04282 -20.03624 -19.93421 -19.17055 -17.74024 -16.87195 -16.72113 -16.39474 -16.33078 -15.91476 -15.90122 -15.79307 -15.51511 -15.47700 -15.41775 -15.32312 -15.19814 -15.19334 -15.15646 -14.99137 -14.91012 -14.79284 -14.53409 -14.49851 -14.20075 -13.73450 -13.23916 -12.77228 -12.76771 -12.63285 -11.72319 -11.47178 -11.27470 -10.87590 -10.81689 -10.58625 -10.21927 -9.22258 -3.93770 -1.07909 -0.10681 0.64285 0.69483 0.72856 1.00896 1.34352 1.93667 2.00070 2.16881 3.02417 3.38181 3.64580 3.79550 3.88659 4.07140 4.35488 4.41255 4.43606 4.56416 4.60794 4.72463 4.79935 4.89564 5.00831 5.37863 5.40901 5.41052 5.91539 6.21542 6.50552 8.81862 Molecular weight = 328.03amu Principal moments of inertia in cm(-1) A = 0.020330 B = 0.004591 C = 0.004071 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1376.932777 B = 6097.692101 C = 6876.827558 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.086 3.914 2 N -0.493 5.493 3 C 0.564 3.436 4 O -0.553 6.553 5 C -0.060 4.060 6 C -0.078 4.078 7 C -0.015 4.015 8 C -0.573 4.573 9 C -0.007 4.007 10 C -0.065 4.065 11 S 2.536 3.464 12 F -0.479 7.479 13 F -0.448 7.448 14 F -0.458 7.458 15 F -0.454 7.454 16 F -0.452 7.452 17 C 0.264 3.736 18 N -0.384 5.384 19 N -0.198 5.198 20 N -0.193 5.193 21 N -0.377 5.377 22 H 0.064 0.936 23 H 0.105 0.895 24 H 0.070 0.930 25 H 0.112 0.888 26 H 0.154 0.846 27 H 0.177 0.823 28 H 0.155 0.845 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.879 13.063 0.233 15.797 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 C -0.056 4.056 2 N -0.224 5.224 3 C 0.358 3.642 4 O -0.434 6.434 5 C -0.063 4.063 6 C -0.098 4.098 7 C -0.035 4.035 8 C -0.664 4.664 9 C -0.027 4.027 10 C -0.085 4.085 11 S 2.630 3.370 12 F -0.478 7.478 13 F -0.447 7.447 14 F -0.457 7.457 15 F -0.453 7.453 16 F -0.451 7.451 17 C -0.104 4.104 18 N -0.253 5.253 19 N -0.191 5.191 20 N -0.185 5.185 21 N -0.246 5.246 22 H 0.083 0.917 23 H 0.124 0.876 24 H 0.089 0.911 25 H 0.130 0.870 26 H 0.171 0.829 27 H 0.194 0.806 28 H 0.173 0.827 Dipole moment (debyes) X Y Z Total from point charges 9.814 12.779 0.245 16.115 hybrid contribution -1.190 0.068 0.112 1.197 sum 8.624 12.847 0.357 15.477 Atomic orbital electron populations 1.21351 0.76128 1.04947 1.03212 1.43660 1.07512 1.00216 1.70987 1.19311 0.88189 0.82214 0.74523 1.91789 1.73600 1.27154 1.50821 1.19569 0.91338 0.97291 0.98084 1.21271 0.93507 0.96672 0.98396 1.21273 0.93452 0.93183 0.95612 1.32737 1.14367 1.10696 1.08560 1.21478 0.92302 0.95138 0.93794 1.21521 0.93981 0.95458 0.97584 1.14123 0.76704 0.73063 0.73062 1.96105 1.57807 1.96653 1.97254 1.95935 1.97141 1.54511 1.97101 1.95933 1.96587 1.56093 1.97115 1.95934 1.97531 1.96997 1.54853 1.95932 1.97246 1.97061 1.54868 1.23209 0.95972 0.88515 1.02726 1.75631 1.26620 0.98031 1.25019 1.78152 1.00946 1.23869 1.16105 1.78162 1.21728 1.02458 1.16168 1.75602 1.16926 1.08282 1.23777 0.91717 0.87644 0.91122 0.86966 0.82870 0.80600 0.82695 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 C 0.09 2.98 9.99 128.02 1.28 4.26 15 2 N -0.49 -20.83 3.14 -664.96 -2.09 -22.92 15 3 C 0.56 22.18 7.31 84.55 0.62 22.80 15 4 O -0.55 -21.91 16.48 -18.55 -0.31 -22.22 15 5 C -0.06 -2.12 4.89 -20.59 -0.10 -2.22 15 6 C -0.08 -2.70 8.66 23.66 0.20 -2.50 15 7 C -0.02 -0.43 9.24 23.69 0.22 -0.21 15 8 C -0.57 -14.06 5.35 23.86 0.13 -13.93 15 9 C -0.01 -0.16 9.30 23.61 0.22 0.06 15 10 C -0.06 -1.80 9.65 23.67 0.23 -1.58 15 11 S 2.54 54.84 0.82 -56.49 -0.05 54.80 15 12 F -0.48 -11.40 17.24 44.97 0.78 -10.62 15 13 F -0.45 -8.82 16.86 44.97 0.76 -8.06 15 14 F -0.46 -11.42 16.81 44.97 0.76 -10.66 15 15 F -0.45 -10.00 16.83 44.97 0.76 -9.25 15 16 F -0.45 -9.84 16.89 44.97 0.76 -9.08 15 17 C 0.26 13.15 7.21 260.26 1.88 15.03 15 18 N -0.38 -20.64 12.30 -58.22 -0.72 -21.36 15 19 N -0.20 -11.27 13.45 37.02 0.50 -10.77 15 20 N -0.19 -10.87 13.46 37.02 0.50 -10.37 15 21 N -0.38 -19.88 11.15 -58.22 -0.65 -20.53 15 22 H 0.06 2.20 8.15 -2.21 -0.02 2.18 15 23 H 0.11 3.13 7.44 -2.31 -0.02 3.11 15 24 H 0.07 2.33 8.15 -2.33 -0.02 2.32 15 25 H 0.11 4.23 7.38 -5.68 -0.04 4.19 15 26 H 0.15 3.71 7.50 -5.73 -0.04 3.67 15 27 H 0.18 2.59 7.54 -5.71 -0.04 2.54 15 28 H 0.16 3.69 7.57 -5.61 -0.04 3.65 15 Total: -1.00 -63.13 280.76 5.44 -57.68 By element: Atomic # 1 Polarization: 21.88 SS G_CDS: -0.22 Total: 21.66 kcal Atomic # 6 Polarization: 17.02 SS G_CDS: 4.67 Total: 21.69 kcal Atomic # 7 Polarization: -83.49 SS G_CDS: -2.46 Total: -85.95 kcal Atomic # 8 Polarization: -21.91 SS G_CDS: -0.31 Total: -22.22 kcal Atomic # 9 Polarization: -51.48 SS G_CDS: 3.81 Total: -47.67 kcal Atomic # 16 Polarization: 54.84 SS G_CDS: -0.05 Total: 54.80 kcal Total: -63.13 5.44 -57.68 kcal The number of atoms in the molecule is 28 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 **** 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. REAL300019630629.0 28 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 -70.985 kcal (2) G-P(sol) polarization free energy of solvation -63.125 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -134.110 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 5.444 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -57.681 kcal (6) G-S(sol) free energy of system = (1) + (5) -128.666 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.56 seconds