Wall clock time and date at job start Mon Jan 13 2020 21:47:16 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 1.21915 * 1 3 3 O 1.21926 * 120.00595 * 2 1 4 4 C 1.50704 * 119.99877 * 180.02562 * 2 1 3 5 5 C 1.50697 * 109.63865 * 0.02562 * 4 2 1 6 6 O 1.21280 * 119.99925 * 113.46332 * 5 4 2 7 7 N 1.34769 * 120.00071 * 293.46212 * 5 4 2 8 8 C 1.39667 * 120.00388 * 185.13280 * 7 5 4 9 9 C 1.37844 * 119.65535 * 213.49573 * 8 7 5 10 10 C 1.40290 * 119.56830 * 179.97438 * 9 8 7 11 11 C 1.40761 * 120.96211 * 180.02562 * 10 9 8 12 12 C 1.35734 * 119.99324 * 179.97438 * 11 10 9 13 13 C 1.40469 * 120.84010 * 0.02562 * 12 11 10 14 Xx 1.56999 * 119.71803 * 179.97438 * 13 12 11 15 14 O 1.41995 * 119.99999 * 0.02562 * 14 13 12 16 15 O 1.42001 * 120.00086 * 180.02562 * 14 13 12 17 16 C 1.38442 * 120.56433 * 359.73990 * 13 12 11 18 17 C 1.40173 * 119.49782 * 0.50988 * 17 13 12 19 18 C 1.40762 * 120.99218 * 179.76966 * 18 17 13 20 19 C 1.35866 * 119.90197 * 179.71415 * 19 18 17 21 20 C 1.53028 * 109.81450 * 120.52716 * 4 2 1 22 21 C 1.50066 * 110.14352 * 169.22157 * 21 4 2 23 22 C 1.29442 * 124.08164 * 342.87346 * 22 21 4 24 23 C 1.50070 * 124.06880 * 0.46519 * 23 22 21 25 24 C 1.53017 * 110.15269 * 342.87123 * 24 23 22 26 25 H 0.97008 * 119.99918 * 5.13469 * 7 5 4 27 26 H 1.07998 * 120.21244 * 359.95245 * 9 8 7 28 27 H 1.07999 * 120.01006 * 359.95538 * 11 10 9 29 28 H 1.08000 * 119.58118 * 180.02562 * 12 11 10 30 29 H 0.96696 * 114.00163 * 179.97438 * 15 14 13 31 30 H 0.96698 * 114.00275 * 179.97438 * 16 14 13 32 31 H 1.07996 * 120.24876 * 179.97438 * 17 13 12 33 32 H 1.07995 * 120.05069 * 359.69863 * 19 18 17 34 33 H 1.07999 * 119.55744 * 180.02562 * 20 19 18 35 34 H 1.08996 * 109.36082 * 289.43202 * 21 4 2 36 35 H 1.09007 * 109.35681 * 49.01908 * 21 4 2 37 36 H 1.08008 * 117.95863 * 162.84469 * 22 21 4 38 37 H 1.07995 * 117.96886 * 180.44548 * 23 22 21 39 38 H 1.09001 * 109.35424 * 222.65979 * 24 23 22 40 39 H 1.09007 * 109.24319 * 103.01290 * 24 23 22 41 40 H 1.09004 * 109.63736 * 289.75280 * 25 24 23 42 41 H 1.08996 * 109.82167 * 169.22275 * 25 24 23 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 1.0558 0.0000 4 6 1.9726 -1.3052 -0.0006 5 6 0.9967 -2.4534 -0.0017 6 8 0.9230 -3.1856 -0.9657 7 7 0.2058 -2.6666 1.0685 8 6 -0.6211 -3.7913 1.1128 9 6 -1.8447 -3.7138 1.7429 10 6 -2.6741 -4.8445 1.7858 11 6 -3.9294 -4.7981 2.4209 12 6 -4.7162 -5.9037 2.4504 13 6 -4.2951 -7.1034 1.8532 14 8 -6.4882 -8.2930 2.5500 15 8 -4.8062 -9.5825 1.3022 16 6 -3.0681 -7.1801 1.2166 17 6 -2.2380 -6.0512 1.1796 18 6 -0.9823 -6.0954 0.5451 19 6 -0.1980 -4.9863 0.5174 20 6 2.8653 -1.3882 -1.2407 21 6 3.8080 -2.5498 -1.1221 22 6 4.0755 -3.1563 -0.0103 23 6 3.4726 -2.7888 1.3140 24 6 2.8639 -1.3865 1.2451 25 1 0.2108 -2.0389 1.8080 26 1 -2.1625 -2.7888 2.2008 27 1 -4.2664 -3.8830 2.8850 28 1 -5.6784 -5.8605 2.9391 29 1 -6.9896 -9.1196 2.5291 30 1 -5.4454 -10.3033 1.3846 31 1 -2.7492 -8.1051 0.7596 32 1 -0.6426 -7.0096 0.0814 33 1 0.7643 -5.0263 0.0287 34 1 2.2428 -1.5170 -2.1261 35 1 3.4386 -0.4659 -1.3357 36 1 4.2931 -2.9021 -2.0205 37 1 4.7758 -3.9779 -0.0373 38 1 4.2464 -2.8096 2.0814 39 1 2.6940 -3.5087 1.5664 40 1 3.6597 -0.6448 1.1755 41 1 2.2655 -1.1992 2.1367 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 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=WATER REAL300009850685.mol2 42 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 21:47:16 Heat of formation + Delta-G solvation = -31.015470 kcal Electronic energy + Delta-G solvation = -29523.463650 eV Core-core repulsion = 25181.181871 eV Total energy + Delta-G solvation = -4342.281779 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 327.134 amu Computer time = 2.00 seconds Orbital eigenvalues (eV) -42.45615 -41.58980 -39.64241 -38.39322 -37.55943 -35.58955 -34.93953 -33.98441 -33.14035 -32.57021 -32.40071 -31.70860 -31.23987 -29.69072 -25.69607 -24.87330 -24.14794 -23.80760 -23.41972 -22.24901 -20.30165 -19.45214 -18.99695 -18.18660 -17.66311 -17.44477 -17.13230 -16.65848 -16.19627 -15.96648 -15.79842 -15.72971 -15.60709 -15.33058 -15.14676 -14.93310 -14.73450 -14.71086 -14.51896 -14.21611 -13.89035 -13.84740 -13.71826 -13.40039 -13.25535 -13.08459 -12.60684 -12.31348 -11.91979 -11.66254 -11.35321 -11.32684 -11.20097 -11.16084 -10.87748 -10.39960 -10.30281 -10.18712 -9.88517 -9.77276 -9.51350 -9.05758 -6.57120 -2.88104 -1.09521 -0.64921 0.52187 1.23412 1.42921 1.63695 2.02337 2.65390 2.88352 2.88563 3.10329 3.28013 3.41862 3.51996 3.64159 3.68758 3.85403 3.89336 4.02420 4.07390 4.23537 4.27339 4.32355 4.36671 4.39325 4.47117 4.57524 4.59017 4.68113 4.72326 4.85716 4.86833 4.95657 4.96452 4.96618 5.11706 5.14159 5.18358 5.23913 5.26003 5.68459 5.74443 6.05193 6.25261 6.43324 6.61401 7.02935 7.90957 8.22923 Molecular weight = 327.13amu Principal moments of inertia in cm(-1) A = 0.021597 B = 0.003121 C = 0.002879 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1296.150748 B = 8968.435141 C = 9723.551414 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.717 6.717 2 C 0.494 3.506 3 O -0.718 6.718 4 C -0.144 4.144 5 C 0.566 3.434 6 O -0.547 6.547 7 N -0.659 5.659 8 C 0.175 3.825 9 C -0.137 4.137 10 C -0.027 4.027 11 C -0.020 4.020 12 C -0.113 4.113 13 C 0.317 3.683 14 O -0.735 6.735 15 O -0.749 6.749 16 C -0.066 4.066 17 C -0.039 4.039 18 C -0.063 4.063 19 C -0.110 4.110 20 C -0.059 4.059 21 C -0.149 4.149 22 C -0.160 4.160 23 C -0.088 4.088 24 C -0.091 4.091 25 H 0.419 0.581 26 H 0.165 0.835 27 H 0.216 0.784 28 H 0.184 0.816 29 H 0.333 0.667 30 H 0.332 0.668 31 H 0.184 0.816 32 H 0.171 0.829 33 H 0.138 0.862 34 H 0.051 0.949 35 H 0.068 0.932 36 H 0.120 0.880 37 H 0.134 0.866 38 H 0.106 0.894 39 H 0.074 0.926 40 H 0.069 0.931 41 H 0.070 0.930 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.644 -11.251 7.647 13.702 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 -0.635 6.635 2 C 0.332 3.668 3 O -0.635 6.635 4 C -0.149 4.149 5 C 0.356 3.644 6 O -0.424 6.424 7 N -0.301 5.301 8 C 0.080 3.920 9 C -0.158 4.158 10 C -0.028 4.028 11 C -0.037 4.037 12 C -0.130 4.130 13 C 0.311 3.689 14 O -0.567 6.567 15 O -0.580 6.580 16 C -0.083 4.083 17 C -0.040 4.040 18 C -0.081 4.081 19 C -0.130 4.130 20 C -0.096 4.096 21 C -0.167 4.167 22 C -0.178 4.178 23 C -0.125 4.125 24 C -0.129 4.129 25 H 0.257 0.743 26 H 0.183 0.817 27 H 0.233 0.767 28 H 0.201 0.799 29 H 0.168 0.832 30 H 0.167 0.833 31 H 0.201 0.799 32 H 0.189 0.811 33 H 0.155 0.845 34 H 0.070 0.930 35 H 0.087 0.913 36 H 0.138 0.862 37 H 0.151 0.849 38 H 0.125 0.875 39 H 0.092 0.908 40 H 0.088 0.912 41 H 0.089 0.911 Dipole moment (debyes) X Y Z Total from point charges 2.406 -10.098 6.888 12.458 hybrid contribution -1.482 -1.428 -0.162 2.064 sum 0.924 -11.526 6.726 13.377 Atomic orbital electron populations 1.90641 1.18946 1.90996 1.62869 1.18474 0.85903 0.86972 0.75498 1.90628 1.74294 1.35697 1.62860 1.22020 0.96703 0.95723 1.00497 1.20180 0.79435 0.83670 0.81121 1.90569 1.69241 1.48649 1.33934 1.43462 1.40459 1.24477 1.21717 1.18285 0.90599 0.86649 0.96511 1.21102 0.90879 0.99306 1.04482 1.18235 0.95238 0.92525 0.96807 1.21434 0.89738 0.96069 0.96461 1.21304 1.04997 0.84979 1.01763 1.28566 0.76433 0.55744 1.08108 1.93464 1.47341 1.31347 1.84503 1.93458 1.43014 1.36812 1.84725 1.21791 0.88120 1.01055 0.97353 1.17601 0.94657 0.89304 1.02391 1.21072 0.90709 0.99660 0.96641 1.21064 1.01857 0.90744 0.99287 1.20048 0.95933 0.98350 0.95306 1.21984 0.98510 0.96811 0.99379 1.22221 1.01040 1.00618 0.93885 1.20571 1.00696 0.94354 0.96849 1.21441 0.98192 0.99062 0.94169 0.74286 0.81746 0.76733 0.79941 0.83222 0.83342 0.79878 0.81141 0.84456 0.92990 0.91329 0.86197 0.84871 0.87526 0.90778 0.91221 0.91107 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -0.72 -45.11 16.70 19.07 0.32 -44.79 16 2 C 0.49 28.73 6.74 71.24 0.48 29.21 16 3 O -0.72 -46.73 17.53 19.03 0.33 -46.39 16 4 C -0.14 -6.27 0.57 -53.53 -0.03 -6.30 16 5 C 0.57 22.46 3.85 87.66 0.34 22.80 16 6 O -0.55 -22.97 12.99 -3.03 -0.04 -23.01 16 7 N -0.66 -21.11 4.67 -303.59 -1.42 -22.53 16 8 C 0.18 4.50 6.26 38.24 0.24 4.74 16 9 C -0.14 -2.62 9.69 22.68 0.22 -2.40 16 10 C -0.03 -0.43 5.74 -21.26 -0.12 -0.55 16 11 C -0.02 -0.21 9.73 22.31 0.22 0.01 16 12 C -0.11 -1.70 9.65 22.23 0.21 -1.49 16 13 C 0.32 7.04 9.78 22.86 0.22 7.27 16 14 O -0.74 -26.90 17.20 -127.47 -2.19 -29.10 16 15 O -0.75 -28.03 17.19 -127.47 -2.19 -30.22 16 16 C -0.07 -1.20 9.49 22.79 0.22 -0.98 16 17 C -0.04 -0.66 5.74 -21.28 -0.12 -0.78 16 18 C -0.06 -1.09 9.74 22.34 0.22 -0.87 16 19 C -0.11 -2.59 8.55 22.16 0.19 -2.40 16 20 C -0.06 -2.44 4.53 29.66 0.13 -2.30 16 21 C -0.15 -4.70 9.10 27.04 0.25 -4.46 16 22 C -0.16 -4.21 9.62 27.04 0.26 -3.95 16 23 C -0.09 -2.23 5.59 29.66 0.17 -2.06 16 24 C -0.09 -3.12 4.60 30.73 0.14 -2.98 16 25 H 0.42 12.71 8.20 -92.70 -0.76 11.95 16 26 H 0.17 2.56 8.06 -2.91 -0.02 2.53 16 27 H 0.22 0.54 8.06 -2.91 -0.02 0.52 16 28 H 0.18 2.57 7.73 -2.91 -0.02 2.55 16 29 H 0.33 10.66 8.90 -74.06 -0.66 10.00 16 30 H 0.33 10.87 8.90 -74.06 -0.66 10.21 16 31 H 0.18 3.21 7.73 -2.91 -0.02 3.19 16 32 H 0.17 2.00 8.06 -2.91 -0.02 1.98 16 33 H 0.14 3.64 6.37 -2.91 -0.02 3.62 16 34 H 0.05 2.33 7.66 -2.39 -0.02 2.31 16 35 H 0.07 3.02 7.84 -2.38 -0.02 3.00 16 36 H 0.12 3.25 8.06 -2.91 -0.02 3.23 16 37 H 0.13 2.64 8.06 -2.91 -0.02 2.62 16 38 H 0.11 2.04 8.14 -2.39 -0.02 2.02 16 39 H 0.07 1.78 7.30 -2.38 -0.02 1.77 16 40 H 0.07 2.55 8.12 -2.39 -0.02 2.53 16 41 H 0.07 2.26 7.63 -2.39 -0.02 2.24 16 Total: -1.00 -92.93 350.07 -4.33 -97.27 By element: Atomic # 1 Polarization: 68.63 SS G_CDS: -2.37 Total: 66.26 kcal Atomic # 6 Polarization: 29.28 SS G_CDS: 3.23 Total: 32.51 kcal Atomic # 7 Polarization: -21.11 SS G_CDS: -1.42 Total: -22.53 kcal Atomic # 8 Polarization: -169.74 SS G_CDS: -3.77 Total: -173.51 kcal Total: -92.93 -4.33 -97.27 kcal The number of atoms in the molecule is 41 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. REAL300009850685.mol2 42 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 66.251 kcal (2) G-P(sol) polarization free energy of solvation -92.933 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -26.682 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.334 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -97.267 kcal (6) G-S(sol) free energy of system = (1) + (5) -31.015 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.00 seconds