Wall clock time and date at job start Wed Jan 15 2020 14:46:57 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 1.21596 * 1 3 3 N 1.34767 * 120.00215 * 2 1 4 4 C 1.46501 * 120.00481 * 0.02562 * 3 2 1 5 5 C 1.52999 * 109.47514 * 186.62045 * 4 3 2 6 6 C 1.53239 * 113.38248 * 161.85517 * 5 4 3 7 7 C 1.53499 * 83.42807 * 219.29631 * 6 5 4 8 8 N 1.47066 * 87.98635 * 25.89878 * 7 6 5 9 9 C 1.34775 * 136.05356 * 152.84402 * 8 7 6 10 10 O 1.21519 * 119.99814 * 185.14070 * 9 8 7 11 11 C 1.48098 * 120.00196 * 5.14552 * 9 8 7 12 12 C 1.39547 * 119.96567 * 7.09763 * 11 9 8 13 13 C 1.37946 * 119.91047 * 180.02562 * 12 11 9 14 14 C 1.39095 * 119.90551 * 0.02562 * 13 12 11 15 15 C 1.39426 * 120.34739 * 359.97438 * 14 13 12 16 16 C 1.37902 * 119.80219 * 359.97438 * 15 14 13 17 17 C 1.50548 * 107.92833 * 179.97438 * 15 14 13 18 18 O 1.42658 * 109.31056 * 0.02562 * 17 15 14 19 Xx 1.42001 * 108.83273 * 359.96803 * 18 17 15 20 19 O 1.42003 * 126.48111 * 180.02562 * 19 18 17 21 20 C 1.47511 * 119.99282 * 179.97438 * 2 1 3 22 21 N 1.31175 * 122.57512 * 180.02562 * 21 2 1 23 22 S 1.56198 * 108.93642 * 180.02562 * 22 21 2 24 23 N 1.69346 * 97.39821 * 0.02562 * 23 22 21 25 24 C 1.30925 * 106.29781 * 359.73013 * 24 23 22 26 25 O 1.35786 * 123.73879 * 180.22347 * 25 24 23 27 26 H 0.97000 * 120.00126 * 179.97438 * 3 2 1 28 27 H 1.08997 * 109.47170 * 66.61708 * 4 3 2 29 28 H 1.09006 * 109.46966 * 306.62014 * 4 3 2 30 29 H 1.08992 * 112.77982 * 292.56306 * 5 4 3 31 30 H 1.09001 * 114.32295 * 105.66238 * 6 5 4 32 31 H 1.08998 * 114.01592 * 332.90427 * 6 5 4 33 32 H 1.09008 * 113.46484 * 271.11855 * 7 6 5 34 33 H 1.08999 * 113.46981 * 140.68309 * 7 6 5 35 34 H 1.08000 * 120.04884 * 359.97438 * 12 11 9 36 35 H 1.08001 * 120.04469 * 179.97438 * 13 12 11 37 36 H 1.07995 * 120.01623 * 180.02562 * 16 15 14 38 37 H 1.08995 * 109.50461 * 119.98028 * 17 15 14 39 38 H 1.09000 * 109.50307 * 240.05854 * 17 15 14 40 39 H 0.96694 * 114.00395 * 0.02562 * 20 19 18 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 1.2160 0.0000 0.0000 3 7 1.8898 1.1671 0.0000 4 6 1.1575 2.4359 0.0006 5 6 2.1434 3.5940 -0.1659 6 6 1.4781 4.8993 -0.6151 7 6 2.7404 5.0397 -1.4772 8 7 2.8586 3.5740 -1.4507 9 6 3.3855 2.6284 -2.2536 10 8 3.2370 1.4524 -1.9858 11 6 4.1454 3.0224 -3.4621 12 6 4.4431 4.3664 -3.6909 13 6 5.1506 4.7322 -4.8172 14 6 5.5647 3.7604 -5.7220 15 6 5.2691 2.4165 -5.4969 16 6 4.5629 2.0495 -4.3707 17 6 5.8423 1.6185 -6.6375 18 8 6.4883 2.5013 -7.5532 19 8 6.8730 5.0041 -7.6912 20 6 1.9534 -1.2776 0.0006 21 7 3.2638 -1.3367 0.0011 22 16 3.7036 -2.8355 0.0009 23 7 2.1536 -3.5176 -0.0006 24 6 1.3111 -2.5154 0.0050 25 8 -0.0385 -2.6647 0.0101 26 1 2.8598 1.1671 0.0004 27 1 0.6230 2.5465 0.9440 28 1 0.4446 2.4443 -0.8240 29 1 2.8007 3.7157 0.6950 30 1 1.3871 5.6501 0.1698 31 1 0.5607 4.7560 -1.1861 32 1 3.5584 5.5505 -0.9690 33 1 2.5446 5.4416 -2.4713 34 1 4.1194 5.1193 -2.9875 35 1 5.3818 5.7718 -4.9966 36 1 4.3324 1.0095 -4.1927 37 1 6.5664 0.9008 -6.2519 38 1 5.0400 1.0868 -7.1490 39 1 7.3405 4.8393 -8.5215 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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) 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 REAL300032623935.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 14:46:57 Heat of formation + Delta-G solvation = 73.019329 kcal Electronic energy + Delta-G solvation = -31723.205258 eV Core-core repulsion = 26994.545521 eV Total energy + Delta-G solvation = -4728.659737 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 362.091 amu Computer time = 11.74 seconds Orbital eigenvalues (eV) -42.18687 -41.20854 -40.67250 -39.23995 -38.86021 -36.34297 -35.63614 -34.58933 -33.29057 -32.83799 -32.71147 -32.22873 -30.67841 -29.64855 -27.15999 -26.76933 -25.14768 -24.27516 -23.34467 -22.38611 -22.14460 -20.89799 -20.19077 -19.50909 -18.73222 -18.15292 -17.73319 -17.02662 -16.81014 -16.71537 -16.51433 -16.26255 -16.02911 -15.92951 -15.77457 -15.50268 -15.28022 -15.20525 -14.95666 -14.65244 -14.54049 -14.36175 -14.04162 -13.56490 -13.54960 -13.42383 -12.86484 -12.73503 -12.55720 -12.36900 -12.33328 -11.75384 -11.73162 -11.29300 -11.13976 -11.09986 -10.90900 -10.89776 -10.55498 -10.26303 -10.09935 -9.93129 -9.86207 -9.78491 -8.54339 -7.00293 -3.11924 -1.08162 -0.51627 -0.35955 0.80422 1.26930 1.34074 1.48499 1.63279 2.17685 2.37069 2.57198 2.73349 2.79271 3.01727 3.19732 3.37906 3.48785 3.72637 3.81336 3.92095 4.09474 4.15957 4.18935 4.23760 4.31425 4.36361 4.37390 4.42606 4.50422 4.52472 4.61508 4.68171 4.70951 4.79240 4.84610 4.97836 5.12823 5.29682 5.38534 5.54502 6.21075 6.22782 6.59206 6.66479 6.97401 7.10353 7.36990 Molecular weight = 362.09amu Principal moments of inertia in cm(-1) A = 0.010018 B = 0.003228 C = 0.002579 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2794.313594 B = 8670.944503 C =10853.257854 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.569 6.569 2 C 0.600 3.400 3 N -0.682 5.682 4 C 0.105 3.895 5 C 0.121 3.879 6 C -0.126 4.126 7 C 0.083 3.917 8 N -0.643 5.643 9 C 0.570 3.430 10 O -0.543 6.543 11 C -0.098 4.098 12 C -0.025 4.025 13 C -0.095 4.095 14 C 0.286 3.714 15 C -0.079 4.079 16 C -0.036 4.036 17 C 0.078 3.922 18 O -0.518 6.518 19 O -0.644 6.644 20 C -0.076 4.076 21 N -0.460 5.460 22 S 0.492 5.508 23 N -0.643 5.643 24 C 0.354 3.646 25 O -0.733 6.733 26 H 0.413 0.587 27 H 0.081 0.919 28 H 0.051 0.949 29 H 0.132 0.868 30 H 0.135 0.865 31 H 0.093 0.907 32 H 0.139 0.861 33 H 0.115 0.885 34 H 0.224 0.776 35 H 0.215 0.785 36 H 0.167 0.833 37 H 0.083 0.917 38 H 0.079 0.921 39 H 0.354 0.646 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.501 28.955 -1.324 31.184 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 -0.447 6.447 2 C 0.382 3.618 3 N -0.337 5.337 4 C -0.018 4.018 5 C 0.018 3.982 6 C -0.164 4.164 7 C -0.036 4.036 8 N -0.379 5.379 9 C 0.359 3.641 10 O -0.421 6.421 11 C -0.101 4.101 12 C -0.042 4.042 13 C -0.112 4.112 14 C 0.275 3.725 15 C -0.080 4.080 16 C -0.055 4.055 17 C -0.003 4.003 18 O -0.463 6.463 19 O -0.477 6.477 20 C -0.265 4.265 21 N -0.308 5.308 22 S 0.531 5.469 23 N -0.516 5.516 24 C 0.137 3.863 25 O -0.645 6.645 26 H 0.253 0.747 27 H 0.099 0.901 28 H 0.070 0.930 29 H 0.150 0.850 30 H 0.153 0.847 31 H 0.111 0.889 32 H 0.156 0.844 33 H 0.133 0.867 34 H 0.240 0.760 35 H 0.231 0.769 36 H 0.184 0.816 37 H 0.100 0.900 38 H 0.097 0.903 39 H 0.190 0.810 Dipole moment (debyes) X Y Z Total from point charges 11.621 27.491 -0.859 29.859 hybrid contribution -0.499 -0.458 -1.562 1.703 sum 11.122 27.033 -2.422 29.332 Atomic orbital electron populations 1.90738 1.14775 1.87260 1.51897 1.16926 0.85624 0.82871 0.76379 1.45639 1.11006 1.03663 1.73407 1.21865 0.95435 0.82215 1.02307 1.23391 0.92457 0.94388 0.87922 1.23444 0.97645 0.94228 1.01077 1.23748 0.98825 0.77676 1.03376 1.49800 1.56103 1.09708 1.22267 1.17782 0.78782 0.84653 0.82869 1.90979 1.59164 1.18781 1.73152 1.20222 0.99858 0.94660 0.95358 1.22301 0.93045 0.95571 0.93272 1.22131 0.96541 1.03838 0.88698 1.30534 0.89960 0.90972 0.60989 1.22585 0.99026 0.89056 0.97326 1.21049 0.93156 1.02559 0.88735 1.20836 0.97642 0.92934 0.88915 1.94973 1.77026 1.28791 1.45489 1.93402 1.80224 1.29919 1.44158 1.22640 0.88601 0.98198 1.17072 1.72025 1.15735 1.27481 1.15598 1.80913 1.16027 0.88867 1.61089 1.77054 1.01588 1.28468 1.44514 1.21204 0.92649 0.86743 0.85716 1.93825 1.06000 1.91883 1.72834 0.74746 0.90109 0.93050 0.85005 0.84707 0.88888 0.84364 0.86717 0.75987 0.76865 0.81588 0.89954 0.90337 0.80986 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 158. 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 -0.57 -34.69 15.70 13.47 0.21 -34.47 16 2 C 0.60 31.46 7.81 86.69 0.68 32.14 16 3 N -0.68 -25.10 3.68 -466.30 -1.72 -26.82 16 4 C 0.11 2.65 5.59 86.38 0.48 3.14 16 5 C 0.12 1.27 4.13 41.70 0.17 1.44 16 6 C -0.13 -0.09 8.01 30.84 0.25 0.15 16 7 C 0.08 -0.24 6.11 83.18 0.51 0.27 16 8 N -0.64 -6.61 3.55 -837.36 -2.97 -9.58 16 9 C 0.57 10.51 7.94 86.86 0.69 11.20 16 10 O -0.54 -16.81 13.13 -3.77 -0.05 -16.86 16 11 C -0.10 -1.19 5.88 -20.04 -0.12 -1.31 16 12 C -0.02 -0.06 9.13 22.52 0.21 0.14 16 13 C -0.10 -0.51 10.08 22.41 0.23 -0.28 16 14 C 0.29 4.79 10.26 22.76 0.23 5.03 16 15 C -0.08 -1.42 6.30 -19.71 -0.12 -1.54 16 16 C -0.04 -0.59 9.58 22.50 0.22 -0.38 16 17 C 0.08 1.85 7.74 71.19 0.55 2.40 16 18 O -0.52 -17.34 15.05 -128.56 -1.93 -19.28 16 19 O -0.64 -20.06 18.54 -128.56 -2.38 -22.44 16 20 C -0.08 -4.29 6.69 41.98 0.28 -4.01 16 21 N -0.46 -21.89 10.83 -77.89 -0.84 -22.73 16 22 S 0.49 22.17 24.20 -56.49 -1.37 20.80 16 23 N -0.64 -38.99 12.18 -177.22 -2.16 -41.15 16 24 C 0.35 23.81 8.19 85.12 0.70 24.51 16 25 O -0.73 -58.07 17.64 -73.66 -1.30 -59.37 16 26 H 0.41 14.29 6.12 -92.71 -0.57 13.73 16 27 H 0.08 1.95 8.14 -2.39 -0.02 1.93 16 28 H 0.05 1.51 8.00 -2.38 -0.02 1.49 16 29 H 0.13 0.80 8.14 -2.39 -0.02 0.78 16 30 H 0.13 -0.70 8.14 -2.39 -0.02 -0.72 16 31 H 0.09 0.35 8.03 -2.39 -0.02 0.33 16 32 H 0.14 -1.36 8.13 -2.38 -0.02 -1.37 16 33 H 0.11 -0.84 6.75 -2.39 -0.02 -0.86 16 34 H 0.22 -1.46 4.18 -2.91 -0.01 -1.47 16 35 H 0.21 -0.24 8.06 -2.91 -0.02 -0.26 16 36 H 0.17 3.24 7.65 -2.91 -0.02 3.22 16 37 H 0.08 1.77 8.14 -2.39 -0.02 1.76 16 38 H 0.08 1.73 8.14 -2.39 -0.02 1.71 16 39 H 0.35 9.58 9.30 -74.06 -0.69 8.89 16 Total: -1.00 -118.79 354.86 -11.05 -129.84 By element: Atomic # 1 Polarization: 30.64 SS G_CDS: -1.49 Total: 29.15 kcal Atomic # 6 Polarization: 67.97 SS G_CDS: 4.94 Total: 72.91 kcal Atomic # 7 Polarization: -92.59 SS G_CDS: -7.69 Total: -100.28 kcal Atomic # 8 Polarization: -146.97 SS G_CDS: -5.46 Total: -152.42 kcal Atomic # 16 Polarization: 22.17 SS G_CDS: -1.37 Total: 20.80 kcal Total: -118.79 -11.05 -129.84 kcal The number of atoms in the molecule is 39 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. REAL300032623935.mol2 40 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 202.854 kcal (2) G-P(sol) polarization free energy of solvation -118.785 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 84.069 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.050 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -129.835 kcal (6) G-S(sol) free energy of system = (1) + (5) 73.019 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.75 seconds