Wall clock time and date at job start Mon Jan 13 2020 21:40:44 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 1.21917 * 1 3 3 O 1.21925 * 120.00068 * 2 1 4 4 C 1.50697 * 120.00173 * 180.02562 * 2 1 3 5 5 C 1.50704 * 109.21860 * 359.97438 * 4 2 1 6 6 O 1.21286 * 119.99541 * 246.01040 * 5 4 2 7 7 N 1.34773 * 120.00401 * 66.01737 * 5 4 2 8 8 C 1.46920 * 120.63509 * 173.47178 * 7 5 4 9 9 C 1.53189 * 108.77603 * 126.41049 * 8 7 5 10 10 C 1.53043 * 109.31135 * 54.64058 * 9 8 7 11 Xx 1.57002 * 109.46077 * 178.61364 * 10 9 8 12 11 O 1.41995 * 119.99953 * 149.99532 * 11 10 9 13 12 O 1.41995 * 119.99960 * 329.99821 * 11 10 9 14 13 C 1.53040 * 109.53560 * 298.63310 * 10 9 8 15 14 C 1.46929 * 120.62668 * 353.49580 * 7 5 4 16 15 C 1.52586 * 109.22920 * 119.39959 * 4 2 1 17 16 C 1.53015 * 109.99558 * 191.00378 * 16 4 2 18 17 S 1.81749 * 108.81740 * 296.93966 * 17 16 4 19 18 C 1.81746 * 102.21893 * 53.26950 * 18 17 16 20 19 C 1.52584 * 109.22680 * 240.59628 * 4 2 1 21 20 H 1.09007 * 109.58463 * 6.62421 * 8 7 5 22 21 H 1.09000 * 109.70563 * 246.27296 * 8 7 5 23 22 H 1.08993 * 109.49799 * 294.68597 * 9 8 7 24 23 H 1.09003 * 109.49424 * 174.58664 * 9 8 7 25 24 H 1.09000 * 109.46419 * 58.64750 * 10 9 8 26 25 H 0.96699 * 113.99838 * 179.97438 * 12 11 10 27 26 H 0.96698 * 114.00397 * 180.02562 * 13 11 10 28 27 H 1.09000 * 109.49896 * 181.31972 * 14 10 9 29 28 H 1.09001 * 109.49735 * 301.41323 * 14 10 9 30 29 H 1.08998 * 109.58625 * 353.37038 * 15 7 5 31 30 H 1.08998 * 109.58830 * 113.79984 * 15 7 5 32 31 H 1.08993 * 109.38562 * 311.10849 * 16 4 2 33 32 H 1.08997 * 109.38786 * 70.80874 * 16 4 2 34 33 H 1.09001 * 109.58775 * 177.13878 * 17 16 4 35 34 H 1.09006 * 109.69740 * 56.80427 * 17 16 4 36 35 H 1.09003 * 109.57327 * 186.92901 * 19 18 17 37 36 H 1.08994 * 109.68368 * 66.60730 * 19 18 17 38 37 H 1.08993 * 109.39421 * 289.18975 * 20 4 2 39 38 H 1.09000 * 109.38911 * 48.89990 * 20 4 2 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 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 6 0.9884 -2.4462 -0.0005 6 8 0.9161 -3.1845 0.9591 7 7 0.1885 -2.6465 -1.0666 8 6 -0.6732 -3.8339 -1.1434 9 6 -2.1139 -3.3817 -1.4016 10 6 -2.1507 -2.4967 -2.6496 11 8 -3.8941 -0.8156 -3.5689 12 8 -4.7066 -2.9099 -2.5675 13 6 -1.2878 -1.2535 -2.4210 14 6 0.1622 -1.6816 -2.1743 15 6 2.8365 -1.3861 -1.2558 16 6 3.3944 -2.8018 -1.4166 17 16 4.4751 -3.1701 -0.0025 18 6 3.3951 -2.8037 1.4127 19 6 2.8365 -1.3871 1.2545 20 1 -0.6252 -4.3818 -0.2023 21 1 -0.3406 -4.4773 -1.9580 22 1 -2.4769 -2.8161 -0.5435 23 1 -2.7471 -4.2553 -1.5563 24 1 -1.7642 -3.0550 -3.5023 25 1 -4.8342 -0.6345 -3.7046 26 1 -5.5800 -2.5566 -2.7855 27 1 -1.3332 -0.6123 -3.3012 28 1 -1.6587 -0.7078 -1.5533 29 1 0.7614 -0.8092 -1.9133 30 1 0.5638 -2.1473 -3.0742 31 1 2.2323 -1.1351 -2.1275 32 1 3.6617 -0.6787 -1.1734 33 1 3.9682 -2.8656 -2.3411 34 1 2.5739 -3.5189 -1.4458 35 1 3.9695 -2.8687 2.3368 36 1 2.5734 -3.5191 1.4423 37 1 3.6617 -0.6797 1.1728 38 1 2.2323 -1.1370 2.1266 There are 54 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 54 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 REAL300009850665.mol2 39 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 21:40:44 Heat of formation + Delta-G solvation = -109.090123 kcal Electronic energy + Delta-G solvation = -25556.518787 eV Core-core repulsion = 21758.285289 eV Total energy + Delta-G solvation = -3798.233498 eV No. of doubly occupied orbitals = 54 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 289.121 amu Computer time = 0.69 seconds Orbital eigenvalues (eV) -42.55065 -39.73106 -38.98503 -36.67553 -35.07219 -34.25632 -32.82740 -32.72470 -32.26531 -32.15121 -29.26613 -26.47014 -25.05184 -23.95853 -23.31401 -22.12677 -21.13242 -19.97957 -18.13382 -17.95173 -17.40943 -16.80419 -16.26437 -15.94287 -15.76570 -15.67248 -15.49211 -15.37542 -15.17859 -14.92100 -14.74367 -14.51835 -14.40386 -13.94288 -13.89147 -13.73003 -13.56773 -13.32627 -13.14544 -12.61438 -12.50142 -12.30434 -12.14171 -11.39494 -11.15092 -10.92378 -10.83860 -10.53828 -10.34900 -10.26070 -10.11271 -9.81564 -9.60128 -8.61826 -6.31692 -2.04792 0.83940 1.30758 1.55079 1.70602 2.72353 2.75842 2.85495 3.15381 3.18388 3.34451 3.51040 3.60231 3.77177 3.86370 3.92371 3.96563 4.12188 4.18121 4.24291 4.37181 4.37915 4.44211 4.48900 4.55365 4.57605 4.71371 4.75549 4.78579 4.92591 4.98291 4.99671 5.13629 5.32413 5.93483 6.64363 6.81899 6.89687 7.92182 8.22422 Molecular weight = 289.12amu Principal moments of inertia in cm(-1) A = 0.022501 B = 0.006483 C = 0.005858 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1244.099547 B = 4317.906011 C = 4778.844515 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.705 6.705 2 C 0.498 3.502 3 O -0.717 6.717 4 C -0.154 4.154 5 C 0.562 3.438 6 O -0.552 6.552 7 N -0.610 5.610 8 C 0.134 3.866 9 C -0.174 4.174 10 C 0.398 3.602 11 O -0.777 6.777 12 O -0.772 6.772 13 C -0.176 4.176 14 C 0.132 3.868 15 C -0.105 4.105 16 C -0.071 4.071 17 S -0.284 6.284 18 C -0.093 4.093 19 C -0.078 4.078 20 H 0.121 0.879 21 H 0.154 0.846 22 H 0.070 0.930 23 H 0.143 0.857 24 H 0.216 0.784 25 H 0.319 0.681 26 H 0.321 0.679 27 H 0.122 0.878 28 H 0.072 0.928 29 H 0.102 0.898 30 H 0.154 0.846 31 H 0.100 0.900 32 H 0.076 0.924 33 H 0.142 0.858 34 H 0.093 0.907 35 H 0.107 0.893 36 H 0.121 0.879 37 H 0.071 0.929 38 H 0.042 0.958 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.772 -14.091 -7.412 17.302 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 -0.622 6.622 2 C 0.335 3.665 3 O -0.634 6.634 4 C -0.159 4.159 5 C 0.353 3.647 6 O -0.432 6.432 7 N -0.341 5.341 8 C 0.013 3.987 9 C -0.212 4.212 10 C 0.377 3.623 11 O -0.608 6.608 12 O -0.603 6.603 13 C -0.214 4.214 14 C 0.009 3.991 15 C -0.144 4.144 16 C -0.219 4.219 17 S -0.058 6.058 18 C -0.240 4.240 19 C -0.117 4.117 20 H 0.139 0.861 21 H 0.172 0.828 22 H 0.089 0.911 23 H 0.160 0.840 24 H 0.233 0.767 25 H 0.152 0.848 26 H 0.154 0.846 27 H 0.140 0.860 28 H 0.091 0.909 29 H 0.119 0.881 30 H 0.171 0.829 31 H 0.118 0.882 32 H 0.095 0.905 33 H 0.160 0.840 34 H 0.111 0.889 35 H 0.125 0.875 36 H 0.138 0.862 37 H 0.090 0.910 38 H 0.061 0.939 Dipole moment (debyes) X Y Z Total from point charges 9.118 -14.940 -6.580 18.698 hybrid contribution -3.415 1.928 0.511 3.955 sum 5.703 -13.012 -6.069 15.448 Atomic orbital electron populations 1.90697 1.18409 1.90722 1.62340 1.18274 0.85972 0.86536 0.75763 1.90672 1.74347 1.35577 1.62809 1.21968 0.97220 0.97217 0.99525 1.20187 0.80507 0.83198 0.80844 1.90419 1.69939 1.49211 1.33593 1.48249 1.41646 1.23928 1.20294 1.22271 0.81364 0.86920 1.08153 1.23283 0.99585 1.02135 0.96175 1.32571 0.34711 0.92507 1.02538 1.93504 1.21951 1.56267 1.89121 1.93454 1.27569 1.51647 1.87662 1.23150 0.92838 0.98805 1.06578 1.22579 0.90257 0.95141 0.91112 1.21844 0.99643 0.97453 0.95435 1.23558 1.01576 0.97641 0.99096 1.86479 1.26883 1.88728 1.03737 1.24018 1.02131 0.99581 0.98280 1.21183 0.98168 0.97058 0.95335 0.86139 0.82841 0.91135 0.83952 0.76735 0.84766 0.84587 0.85987 0.90910 0.88068 0.82908 0.88213 0.90528 0.84048 0.88879 0.87462 0.86171 0.91046 0.93885 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.70 -41.72 13.96 19.06 0.27 -41.45 16 2 C 0.50 27.20 5.00 71.23 0.36 27.55 16 3 O -0.72 -45.11 17.76 19.04 0.34 -44.77 16 4 C -0.15 -6.17 0.42 -53.95 -0.02 -6.19 16 5 C 0.56 19.94 3.86 87.66 0.34 20.27 16 6 O -0.55 -21.15 12.56 -3.05 -0.04 -21.18 16 7 N -0.61 -15.83 2.57 -818.91 -2.10 -17.93 16 8 C 0.13 2.21 6.44 86.36 0.56 2.76 16 9 C -0.17 -3.63 5.29 30.67 0.16 -3.47 16 10 C 0.40 8.95 5.89 30.62 0.18 9.13 16 11 O -0.78 -34.94 16.88 -127.47 -2.15 -37.09 16 12 O -0.77 -32.23 16.88 -127.47 -2.15 -34.38 16 13 C -0.18 -5.00 5.14 30.67 0.16 -4.84 16 14 C 0.13 3.15 3.77 86.36 0.33 3.47 16 15 C -0.11 -3.21 4.10 30.46 0.12 -3.09 16 16 C -0.07 -1.60 6.15 71.99 0.44 -1.16 16 17 S -0.28 -7.91 22.33 -56.49 -1.26 -9.17 16 18 C -0.09 -3.00 6.06 72.01 0.44 -2.56 16 19 C -0.08 -3.11 4.30 30.49 0.13 -2.98 16 20 H 0.12 2.29 7.00 -2.38 -0.02 2.27 16 21 H 0.15 0.65 8.14 -2.39 -0.02 0.63 16 22 H 0.07 2.13 8.14 -2.39 -0.02 2.12 16 23 H 0.14 2.47 7.88 -2.39 -0.02 2.45 16 24 H 0.22 1.72 8.14 -2.39 -0.02 1.70 16 25 H 0.32 13.28 8.90 -74.06 -0.66 12.62 16 26 H 0.32 12.61 8.90 -74.06 -0.66 11.95 16 27 H 0.12 3.39 7.88 -2.39 -0.02 3.37 16 28 H 0.07 3.03 6.91 -2.39 -0.02 3.01 16 29 H 0.10 3.40 2.97 -2.39 -0.01 3.40 16 30 H 0.15 1.47 8.11 -2.39 -0.02 1.45 16 31 H 0.10 2.64 4.81 -2.39 -0.01 2.62 16 32 H 0.08 2.61 8.06 -2.39 -0.02 2.59 16 33 H 0.14 2.25 8.14 -2.39 -0.02 2.23 16 34 H 0.09 1.87 6.63 -2.38 -0.02 1.85 16 35 H 0.11 3.13 8.14 -2.39 -0.02 3.11 16 36 H 0.12 4.12 4.79 -11.58 -0.06 4.06 16 37 H 0.07 2.94 8.06 -2.39 -0.02 2.92 16 38 H 0.04 1.92 8.09 -2.39 -0.02 1.90 16 Total: -1.00 -95.25 299.06 -5.57 -100.81 By element: Atomic # 1 Polarization: 67.91 SS G_CDS: -1.65 Total: 66.26 kcal Atomic # 6 Polarization: 35.71 SS G_CDS: 3.19 Total: 38.90 kcal Atomic # 7 Polarization: -15.83 SS G_CDS: -2.10 Total: -17.93 kcal Atomic # 8 Polarization: -175.14 SS G_CDS: -3.74 Total: -178.88 kcal Atomic # 16 Polarization: -7.91 SS G_CDS: -1.26 Total: -9.17 kcal Total: -95.25 -5.57 -100.81 kcal The number of atoms in the molecule is 38 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. REAL300009850665.mol2 39 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 -8.275 kcal (2) G-P(sol) polarization free energy of solvation -95.247 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -103.522 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.568 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -100.815 kcal (6) G-S(sol) free energy of system = (1) + (5) -109.090 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.70 seconds