Wall clock time and date at job start Fri Jan 17 2020 00:00:19 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= 0 * 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 1.21922 * 1 3 3 O 1.21928 * 120.00194 * 2 1 4 4 C 1.50700 * 120.00256 * 180.02562 * 2 1 3 5 5 N 1.46903 * 109.46627 * 330.00133 * 4 2 1 6 6 H 1.00895 * 109.47480 * 55.00157 * 5 4 2 7 7 H 1.00902 * 109.47141 * 175.00495 * 5 4 2 8 8 C 1.46897 * 109.47265 * 294.99567 * 5 4 2 9 9 C 1.50699 * 109.47394 * 180.02562 * 8 5 4 10 10 C 1.37954 * 120.06048 * 255.17164 * 9 8 5 11 11 C 1.38395 * 120.11840 * 179.72149 * 10 9 8 12 12 C 1.38352 * 120.24322 * 0.55331 * 11 10 9 13 13 C 1.37997 * 120.12317 * 359.73099 * 12 11 10 14 14 C 1.39367 * 119.87274 * 359.97438 * 13 12 11 15 Xx 1.57005 * 120.11965 * 180.02562 * 14 13 12 16 15 O 1.41995 * 120.00417 * 226.71318 * 15 14 13 17 16 O 1.42002 * 119.99621 * 46.71020 * 15 14 13 18 17 C 1.50697 * 109.47267 * 89.99474 * 4 2 1 19 18 C 1.36085 * 120.17806 * 264.98574 * 18 4 2 20 19 C 1.39383 * 120.99328 * 180.02562 * 19 18 4 21 20 C 1.36085 * 120.99518 * 359.97438 * 20 19 18 22 21 C 1.40554 * 119.65368 * 0.02562 * 21 20 19 23 22 C 1.40498 * 121.29344 * 180.02562 * 22 21 20 24 23 C 1.36125 * 119.65349 * 179.97438 * 23 22 21 25 24 C 1.39334 * 120.99130 * 0.02562 * 24 23 22 26 25 C 1.36123 * 120.98645 * 359.97438 * 25 24 23 27 26 C 1.40509 * 119.65630 * 359.97438 * 26 25 24 28 27 H 1.08991 * 109.47473 * 210.00065 * 4 2 1 29 28 H 1.09003 * 109.47643 * 300.00652 * 8 5 4 30 29 H 1.09004 * 109.46944 * 60.00284 * 8 5 4 31 30 H 1.07995 * 119.94098 * 0.02562 * 10 9 8 32 31 H 1.08006 * 119.87896 * 180.28413 * 11 10 9 33 32 H 1.08001 * 119.93766 * 179.74316 * 12 11 10 34 33 H 1.07994 * 120.06079 * 179.97438 * 13 12 11 35 34 H 0.96706 * 113.99979 * 5.53697 * 16 15 14 36 35 H 0.96697 * 114.00212 * 359.97438 * 17 15 14 37 36 H 1.08001 * 119.50176 * 0.03748 * 19 18 4 38 37 H 1.07998 * 119.49930 * 180.02562 * 20 19 18 39 38 H 1.07995 * 120.17148 * 180.27816 * 21 20 19 40 39 H 1.08002 * 120.17467 * 359.95427 * 23 22 21 41 40 H 1.07999 * 119.50734 * 179.97438 * 24 23 22 42 41 H 1.07995 * 119.50847 * 179.97438 * 25 24 23 43 42 H 1.07995 * 120.17437 * 180.02562 * 26 25 24 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 1.9728 -1.3051 -0.0006 5 7 1.1788 -2.3291 0.6915 6 1 0.2660 -2.3914 0.2661 7 1 1.6448 -3.2212 0.6200 8 6 1.0355 -1.9638 2.1071 9 6 0.2215 -3.0147 2.8171 10 6 -1.0911 -2.7597 3.1564 11 6 -1.8415 -3.7259 3.8034 12 6 -1.2771 -4.9478 4.1237 13 6 0.0368 -5.2114 3.7942 14 6 0.7952 -4.2442 3.1372 15 8 3.2955 -3.5741 3.0357 16 8 2.6376 -5.7684 2.1405 17 6 2.2239 -1.7395 -1.4215 18 6 1.3714 -2.6067 -2.0325 19 6 1.5877 -3.0203 -3.3459 20 6 2.6572 -2.5685 -4.0558 21 6 3.5597 -1.6717 -3.4584 22 6 4.6749 -1.1831 -4.1596 23 6 5.5273 -0.3153 -3.5487 24 6 5.3117 0.0973 -2.2354 25 6 4.2421 -0.3552 -1.5253 26 6 3.3397 -1.2512 -2.1227 27 1 2.9251 -1.1750 0.5133 28 1 2.0216 -1.8965 2.5667 29 1 0.5321 -1.0001 2.1844 30 1 -1.5354 -1.8061 2.9124 31 1 -2.8702 -3.5238 4.0632 32 1 -1.8659 -5.6968 4.6323 33 1 0.4765 -6.1654 4.0451 34 1 2.9789 -2.8072 3.5325 35 1 1.8871 -6.3600 1.9930 36 1 0.5144 -2.9800 -1.4916 37 1 0.8955 -3.7089 -3.8074 38 1 2.8094 -2.8941 -5.0741 39 1 4.8550 -1.4947 -5.1779 40 1 6.3840 0.0585 -4.0897 41 1 6.0036 0.7862 -1.7739 42 1 4.0875 -0.0265 -0.5083 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=0 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 REAL300018376505.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:00:19 Heat of formation + Delta-G solvation = 146.948824 kcal Electronic energy + Delta-G solvation = -29559.700545 eV Core-core repulsion = 25401.936190 eV Total energy + Delta-G solvation = -4157.764355 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 324.142 amu Computer time = 2.08 seconds Orbital eigenvalues (eV) -42.97744 -41.40951 -40.48888 -38.47441 -37.42197 -34.94755 -34.56014 -33.94222 -33.79373 -33.39305 -32.45063 -31.33085 -30.63391 -28.45448 -27.56143 -24.50747 -24.31127 -24.00436 -23.43327 -22.42494 -21.24309 -19.71652 -19.25980 -18.61333 -18.05205 -17.88045 -17.48166 -17.27742 -16.93235 -16.54697 -16.27499 -15.92033 -15.80987 -15.76173 -15.33460 -15.24015 -14.93224 -14.80526 -14.67045 -14.47017 -14.35539 -14.28038 -14.05219 -13.79098 -13.44677 -13.27859 -12.90627 -12.35244 -12.17231 -12.02319 -11.97695 -11.72342 -11.24198 -11.15610 -10.99490 -10.59559 -9.87556 -9.70701 -9.61288 -9.57372 -8.73617 -7.12618 -3.43908 -1.17652 -0.87668 -0.52125 0.03970 0.53436 1.07538 1.51069 1.90696 1.98594 2.36261 2.45657 2.69017 2.78116 2.94127 3.05931 3.16981 3.18644 3.19100 3.28063 3.45626 3.61514 3.64354 3.72234 3.76753 3.85996 3.94686 3.96471 4.04622 4.14220 4.19835 4.21880 4.25776 4.38259 4.40895 4.44786 4.54513 4.58519 4.68157 4.96902 5.08447 5.22790 5.23191 5.35197 5.47231 5.65030 5.69969 5.73549 5.79702 6.07082 8.25615 8.52561 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.663 6.663 2 C 0.501 3.499 3 O -0.623 6.623 4 C -0.008 4.008 5 N -0.482 5.482 6 H 0.426 0.574 7 H 0.417 0.583 8 C 0.038 3.962 9 C -0.141 4.141 10 C -0.050 4.050 11 C -0.109 4.109 12 C -0.059 4.059 13 C -0.115 4.115 14 C 0.165 3.835 15 O -0.536 6.536 16 O -0.510 6.510 17 C -0.078 4.078 18 C -0.122 4.122 19 C -0.113 4.113 20 C -0.092 4.092 21 C -0.046 4.046 22 C -0.112 4.112 23 C -0.106 4.106 24 C -0.111 4.111 25 C -0.094 4.094 26 C -0.032 4.032 27 H 0.141 0.859 28 H 0.143 0.857 29 H 0.156 0.844 30 H 0.171 0.829 31 H 0.159 0.841 32 H 0.164 0.836 33 H 0.166 0.834 34 H 0.326 0.674 35 H 0.333 0.667 36 H 0.112 0.888 37 H 0.130 0.870 38 H 0.133 0.867 39 H 0.130 0.870 40 H 0.127 0.873 41 H 0.128 0.872 42 H 0.136 0.864 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.443 -11.289 5.689 14.189 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 -0.578 6.578 2 C 0.329 3.671 3 O -0.532 6.532 4 C -0.113 4.113 5 N 0.025 4.975 6 H 0.261 0.739 7 H 0.249 0.751 8 C -0.084 4.084 9 C -0.142 4.142 10 C -0.069 4.069 11 C -0.126 4.126 12 C -0.077 4.077 13 C -0.133 4.133 14 C 0.145 3.855 15 O -0.360 6.360 16 O -0.333 6.333 17 C -0.079 4.079 18 C -0.140 4.140 19 C -0.131 4.131 20 C -0.110 4.110 21 C -0.046 4.046 22 C -0.130 4.130 23 C -0.124 4.124 24 C -0.129 4.129 25 C -0.112 4.112 26 C -0.033 4.033 27 H 0.159 0.841 28 H 0.161 0.839 29 H 0.174 0.826 30 H 0.188 0.812 31 H 0.176 0.824 32 H 0.181 0.819 33 H 0.184 0.816 34 H 0.161 0.839 35 H 0.166 0.834 36 H 0.130 0.870 37 H 0.148 0.852 38 H 0.151 0.849 39 H 0.148 0.852 40 H 0.145 0.855 41 H 0.146 0.854 42 H 0.154 0.846 Dipole moment (debyes) X Y Z Total from point charges -5.510 -10.735 5.506 13.263 hybrid contribution 0.072 -0.688 -0.126 0.703 sum -5.438 -11.423 5.380 13.748 Atomic orbital electron populations 1.90835 1.15835 1.88341 1.62799 1.17821 0.86493 0.84275 0.78500 1.90902 1.73094 1.29918 1.59265 1.24415 1.00444 0.94202 0.92284 1.44098 1.20345 1.18177 1.14886 0.73888 0.75095 1.22688 1.06116 1.01017 0.78552 1.20029 0.94472 0.93137 1.06549 1.21589 0.88902 1.01379 0.94998 1.21792 1.02026 0.92545 0.96253 1.21639 0.91498 0.97997 0.96616 1.21727 0.92192 1.01419 0.97980 1.30735 0.64873 0.92123 0.97741 1.94171 1.22726 1.40351 1.78769 1.94114 1.20730 1.33484 1.84990 1.19028 0.96553 0.98837 0.93446 1.20392 0.97974 0.99128 0.96528 1.20681 0.98127 1.00538 0.93777 1.21147 0.93976 0.95915 0.99953 1.18076 0.96019 0.97493 0.92996 1.21031 0.94049 0.98021 0.99851 1.20978 0.99375 0.96965 0.95109 1.20950 0.97820 0.99527 0.94577 1.21203 0.93487 0.95517 1.01011 1.17625 0.94303 0.97844 0.93507 0.84112 0.83908 0.82572 0.81197 0.82376 0.81878 0.81614 0.83901 0.83385 0.86974 0.85217 0.84926 0.85179 0.85547 0.85449 0.84605 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 27. 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 -0.66 -6.51 16.46 -20.23 -0.33 -6.85 16 2 C 0.50 3.98 6.09 36.01 0.22 4.20 16 3 O -0.62 -8.36 17.22 -20.23 -0.35 -8.71 16 4 C -0.01 0.00 1.93 -70.02 -0.13 -0.14 16 5 N -0.48 2.78 1.06 -110.46 -0.12 2.66 16 6 H 0.43 -2.92 6.41 -39.29 -0.25 -3.17 16 7 H 0.42 -3.17 8.34 -39.29 -0.33 -3.50 16 8 C 0.04 -0.26 4.92 -4.98 -0.02 -0.28 16 9 C -0.14 1.15 5.38 -104.29 -0.56 0.59 16 10 C -0.05 0.45 9.66 -39.63 -0.38 0.07 16 11 C -0.11 1.04 10.04 -39.48 -0.40 0.64 16 12 C -0.06 0.58 10.03 -39.63 -0.40 0.18 16 13 C -0.12 0.98 9.88 -39.25 -0.39 0.59 16 14 C 0.17 -1.16 8.81 -38.73 -0.34 -1.50 16 15 O -0.54 -0.42 16.77 -57.73 -0.97 -1.38 16 16 O -0.51 -0.32 17.89 -57.73 -1.03 -1.35 16 17 C -0.08 -0.15 4.96 -104.53 -0.52 -0.67 16 18 C -0.12 0.03 9.09 -39.93 -0.36 -0.34 16 19 C -0.11 -0.01 9.95 -39.93 -0.40 -0.41 16 20 C -0.09 -0.11 9.77 -39.48 -0.39 -0.50 16 21 C -0.05 -0.15 5.74 -106.83 -0.61 -0.76 16 22 C -0.11 -0.25 9.77 -39.49 -0.39 -0.64 16 23 C -0.11 -0.25 9.95 -39.93 -0.40 -0.64 16 24 C -0.11 -0.37 9.95 -39.93 -0.40 -0.76 16 25 C -0.09 -0.42 9.17 -39.49 -0.36 -0.79 16 26 C -0.03 -0.13 5.74 -106.83 -0.61 -0.75 16 27 H 0.14 -0.05 6.65 -51.93 -0.35 -0.39 16 28 H 0.14 -1.00 4.87 -51.93 -0.25 -1.25 16 29 H 0.16 -0.79 6.54 -51.93 -0.34 -1.13 16 30 H 0.17 -1.60 8.00 -52.49 -0.42 -2.02 16 31 H 0.16 -1.74 8.06 -52.48 -0.42 -2.16 16 32 H 0.16 -1.89 8.06 -52.49 -0.42 -2.32 16 33 H 0.17 -1.55 8.06 -52.49 -0.42 -1.98 16 34 H 0.33 -1.12 6.80 45.56 0.31 -0.81 16 35 H 0.33 -1.50 8.83 45.56 0.40 -1.10 16 36 H 0.11 -0.47 6.34 -52.49 -0.33 -0.80 16 37 H 0.13 -0.32 8.06 -52.49 -0.42 -0.74 16 38 H 0.13 -0.14 8.06 -52.49 -0.42 -0.56 16 39 H 0.13 -0.02 8.06 -52.49 -0.42 -0.44 16 40 H 0.13 0.00 8.06 -52.49 -0.42 -0.42 16 41 H 0.13 0.19 8.06 -52.49 -0.42 -0.23 16 42 H 0.14 0.60 5.82 -52.49 -0.31 0.30 16 LS Contribution 353.29 15.07 5.32 5.32 Total: 0.00 -25.39 353.29 -9.56 -34.95 By element: Atomic # 1 Polarization: -17.50 SS G_CDS: -5.25 Total: -22.75 kcal Atomic # 6 Polarization: 4.94 SS G_CDS: -6.84 Total: -1.90 kcal Atomic # 7 Polarization: 2.78 SS G_CDS: -0.12 Total: 2.66 kcal Atomic # 8 Polarization: -15.61 SS G_CDS: -2.68 Total: -18.29 kcal Total LS contribution 5.32 Total: 5.32 kcal Total: -25.39 -9.56 -34.95 kcal The number of atoms in the molecule is 42 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. REAL300018376505.mol2 43 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 181.902 kcal (2) G-P(sol) polarization free energy of solvation -25.391 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 156.511 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.562 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -34.953 kcal (6) G-S(sol) free energy of system = (1) + (5) 146.949 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.08 seconds