Wall clock time and date at job start Mon Jan 13 2020 22:02:35 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 1.21927 * 1 3 3 O 1.21924 * 119.99825 * 2 1 4 4 C 1.50701 * 119.99746 * 180.02562 * 2 1 3 5 5 C 1.50704 * 109.22120 * 307.81284 * 4 2 1 6 6 O 1.21285 * 119.99534 * 116.96708 * 5 4 2 7 7 N 1.34771 * 120.00214 * 296.97628 * 5 4 2 8 8 C 1.47607 * 118.64530 * 357.89879 * 7 5 4 9 9 C 1.53973 * 112.12589 * 137.86215 * 8 7 5 10 10 C 1.50879 * 110.10883 * 319.45544 * 9 8 7 11 11 C 1.52576 * 109.35592 * 91.88031 * 10 9 8 12 Xx 1.56996 * 108.51282 * 153.73239 * 11 10 9 13 12 O 1.42000 * 119.99964 * 149.99704 * 12 11 10 14 13 O 1.42003 * 120.00010 * 330.00483 * 12 11 10 15 14 C 1.47092 * 114.32426 * 274.98751 * 11 10 9 16 15 C 1.44581 * 118.64428 * 177.92029 * 7 5 4 17 16 C 1.52574 * 109.19390 * 67.19827 * 4 2 1 18 17 C 1.53101 * 109.95579 * 190.97564 * 17 4 2 19 18 S 1.81748 * 108.84078 * 296.97394 * 18 17 4 20 19 C 1.81755 * 102.21939 * 53.26405 * 19 18 17 21 20 C 1.52585 * 109.22422 * 188.41512 * 4 2 1 22 21 H 1.08997 * 108.94316 * 258.55712 * 8 7 5 23 22 H 1.08998 * 108.94309 * 17.18115 * 8 7 5 24 23 H 1.09007 * 109.36491 * 199.26149 * 9 8 7 25 24 H 1.09000 * 109.35816 * 79.65188 * 9 8 7 26 25 H 1.09004 * 109.49307 * 331.91956 * 10 9 8 27 26 H 1.08993 * 109.49608 * 211.84746 * 10 9 8 28 27 H 1.08997 * 108.51014 * 36.08574 * 11 10 9 29 28 H 0.96703 * 114.00172 * 179.97438 * 13 12 11 30 29 H 0.96706 * 114.00124 * 180.02562 * 14 12 11 31 30 H 1.09004 * 109.32733 * 183.06471 * 15 11 10 32 31 H 1.09004 * 109.33252 * 302.71312 * 15 11 10 33 32 H 1.09002 * 109.44974 * 150.68023 * 16 7 5 34 33 H 1.09005 * 109.42418 * 30.74938 * 16 7 5 35 34 H 1.09003 * 109.39196 * 311.11906 * 17 4 2 36 35 H 1.09001 * 109.39258 * 70.82799 * 17 4 2 37 36 H 1.09004 * 109.57567 * 177.17071 * 18 17 4 38 37 H 1.08998 * 109.57702 * 56.78031 * 18 17 4 39 38 H 1.08994 * 109.57606 * 186.92343 * 20 19 18 40 39 H 1.09003 * 109.67616 * 66.60928 * 20 19 18 41 40 H 1.08995 * 109.38957 * 289.18866 * 21 4 2 42 41 H 1.08996 * 109.38745 * 48.89528 * 21 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 6 1.4652 -2.1715 1.1232 6 8 0.9286 -3.2310 0.8772 7 7 1.6074 -1.7689 2.4015 8 6 2.3065 -0.4967 2.6691 9 6 1.6024 0.3342 3.7575 10 6 0.1061 0.2639 3.5770 11 6 -0.4497 -0.8897 4.4067 12 8 -2.8738 -1.6300 4.9418 13 8 -2.3676 0.7767 4.9126 14 6 -0.3990 -2.1978 3.7361 15 6 1.0694 -2.6012 3.4542 16 6 1.7399 -2.0182 -1.3292 17 6 2.2644 -3.4544 -1.2504 18 16 4.0606 -3.4091 -0.9774 19 6 4.2007 -2.3383 0.4845 20 6 3.4582 -1.0278 0.2104 21 1 3.3246 -0.7136 2.9922 22 1 2.3456 0.0859 1.7488 23 1 1.9266 1.3724 3.6860 24 1 1.8669 -0.0584 4.7394 25 1 -0.1260 0.0997 2.5247 26 1 -0.3445 1.1996 3.9074 27 1 0.1206 -0.9558 5.3332 28 1 -3.7686 -1.3359 5.1606 29 1 -3.3040 0.8731 5.1338 30 1 -0.8632 -2.9491 4.3751 31 1 -0.9423 -2.1411 2.7928 32 1 1.6621 -2.4698 4.3595 33 1 1.1059 -3.6458 3.1449 34 1 0.6724 -2.0344 -1.5491 35 1 2.2633 -1.4848 -2.1228 36 1 2.0500 -3.9732 -2.1848 37 1 1.7821 -3.9744 -0.4227 38 1 5.2514 -2.1280 0.6839 39 1 3.7577 -2.8355 1.3475 40 1 3.8694 -0.5592 -0.6837 41 1 3.5839 -0.3562 1.0596 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300009850727.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 22:02:35 Heat of formation + Delta-G solvation = -110.742608 kcal Electronic energy + Delta-G solvation = -28094.312847 eV Core-core repulsion = 24140.470072 eV Total energy + Delta-G solvation = -3953.842774 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 303.137 amu Computer time = 1.31 seconds Orbital eigenvalues (eV) -42.67916 -39.89138 -39.12810 -36.71700 -35.41640 -34.95915 -34.03250 -32.83386 -32.33623 -32.25608 -29.53177 -28.02645 -26.61813 -24.20200 -23.99212 -22.49420 -21.83968 -21.18465 -19.82045 -18.05219 -18.03611 -17.55985 -17.15998 -16.53167 -16.03196 -16.01268 -15.71538 -15.54022 -15.42383 -15.28643 -14.94491 -14.88559 -14.77714 -14.21080 -14.05101 -13.95986 -13.74962 -13.62640 -13.54453 -13.30157 -12.94058 -12.82786 -12.60218 -12.38180 -12.28661 -11.87204 -11.29705 -11.11818 -10.96901 -10.88870 -10.45852 -10.35380 -10.25430 -10.02732 -9.85016 -9.62008 -8.62560 -6.37283 -2.00283 0.84681 1.31604 1.55974 1.76361 2.63990 2.76301 2.91461 3.04022 3.33483 3.46495 3.52977 3.64217 3.71995 3.75209 3.87853 3.96062 4.03936 4.06993 4.17367 4.21514 4.31052 4.34013 4.49290 4.51770 4.62540 4.64764 4.68678 4.71962 4.77313 4.84200 4.88652 4.95916 5.02340 5.05387 5.22046 5.48203 5.95622 6.60586 6.77936 6.93829 7.91501 8.24556 Molecular weight = 303.14amu Principal moments of inertia in cm(-1) A = 0.020003 B = 0.006235 C = 0.005867 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1399.448961 B = 4489.791939 C = 4771.361205 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.725 6.725 2 C 0.507 3.493 3 O -0.700 6.700 4 C -0.154 4.154 5 C 0.546 3.454 6 O -0.550 6.550 7 N -0.608 5.608 8 C 0.052 3.948 9 C -0.103 4.103 10 C -0.177 4.177 11 C 0.404 3.596 12 O -0.776 6.776 13 O -0.776 6.776 14 C -0.201 4.201 15 C 0.150 3.850 16 C -0.083 4.083 17 C -0.094 4.094 18 S -0.288 6.288 19 C -0.071 4.071 20 C -0.101 4.101 21 H 0.133 0.867 22 H 0.095 0.905 23 H 0.120 0.880 24 H 0.142 0.858 25 H 0.060 0.940 26 H 0.114 0.886 27 H 0.206 0.794 28 H 0.320 0.680 29 H 0.319 0.681 30 H 0.140 0.860 31 H 0.057 0.943 32 H 0.166 0.834 33 H 0.130 0.870 34 H 0.044 0.956 35 H 0.067 0.933 36 H 0.104 0.896 37 H 0.124 0.876 38 H 0.138 0.862 39 H 0.089 0.911 40 H 0.068 0.932 41 H 0.110 0.890 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 14.276 -7.472 9.879 18.901 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 -0.642 6.642 2 C 0.344 3.656 3 O -0.617 6.617 4 C -0.159 4.159 5 C 0.336 3.664 6 O -0.430 6.430 7 N -0.339 5.339 8 C -0.069 4.069 9 C -0.140 4.140 10 C -0.213 4.213 11 C 0.383 3.617 12 O -0.608 6.608 13 O -0.608 6.608 14 C -0.239 4.239 15 C 0.027 3.973 16 C -0.123 4.123 17 C -0.242 4.242 18 S -0.062 6.062 19 C -0.219 4.219 20 C -0.140 4.140 21 H 0.151 0.849 22 H 0.113 0.887 23 H 0.139 0.861 24 H 0.160 0.840 25 H 0.079 0.921 26 H 0.132 0.868 27 H 0.222 0.778 28 H 0.153 0.847 29 H 0.152 0.848 30 H 0.158 0.842 31 H 0.076 0.924 32 H 0.184 0.816 33 H 0.147 0.853 34 H 0.063 0.937 35 H 0.086 0.914 36 H 0.123 0.877 37 H 0.142 0.858 38 H 0.156 0.844 39 H 0.107 0.893 40 H 0.087 0.913 41 H 0.128 0.872 Dipole moment (debyes) X Y Z Total from point charges 16.153 -8.500 8.810 20.268 hybrid contribution -3.920 1.267 -0.012 4.119 sum 12.234 -7.232 8.798 16.714 Atomic orbital electron populations 1.90721 1.20004 1.90784 1.62689 1.18145 0.85553 0.86603 0.75347 1.90633 1.73759 1.34869 1.62434 1.21893 0.99694 0.99342 0.95019 1.20301 0.76715 0.84895 0.84442 1.90386 1.44194 1.25023 1.83358 1.47912 1.57349 1.23256 1.05420 1.23360 0.97421 0.83588 1.02515 1.21786 0.85909 1.04597 1.01718 1.22381 0.97919 1.00264 1.00781 1.31356 0.33776 0.93934 1.02605 1.93483 1.28865 1.42411 1.95995 1.93512 1.25247 1.46063 1.95936 1.22798 1.01450 0.96390 1.03300 1.21824 0.85037 0.96876 0.93524 1.21236 1.00499 0.95205 0.95324 1.24079 0.93147 0.98747 1.08177 1.86401 1.11126 1.66602 1.42073 1.23587 1.06023 0.95627 0.96615 1.21890 0.89828 0.97198 1.05069 0.84889 0.88668 0.86134 0.83978 0.92148 0.86781 0.77777 0.84717 0.84823 0.84194 0.92393 0.81609 0.85271 0.93693 0.91417 0.87724 0.85831 0.84361 0.89290 0.91298 0.87193 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 -0.72 -47.77 16.77 19.03 0.32 -47.45 16 2 C 0.51 28.16 4.96 71.24 0.35 28.52 16 3 O -0.70 -41.24 15.75 19.04 0.30 -40.94 16 4 C -0.15 -6.44 0.43 -53.95 -0.02 -6.46 16 5 C 0.55 20.14 4.17 87.66 0.37 20.51 16 6 O -0.55 -22.14 12.42 -3.05 -0.04 -22.17 16 7 N -0.61 -15.80 2.09 -818.12 -1.71 -17.51 16 8 C 0.05 1.16 4.14 86.50 0.36 1.51 16 9 C -0.10 -1.81 5.71 30.23 0.17 -1.63 16 10 C -0.18 -5.33 5.14 29.76 0.15 -5.18 16 11 C 0.40 10.38 5.34 28.62 0.15 10.53 16 12 O -0.78 -35.48 16.55 -127.47 -2.11 -37.59 16 13 O -0.78 -36.75 16.25 -127.47 -2.07 -38.82 16 14 C -0.20 -5.13 4.85 29.39 0.14 -4.98 16 15 C 0.15 2.56 5.40 87.37 0.47 3.03 16 16 C -0.08 -3.50 4.41 30.49 0.13 -3.37 16 17 C -0.09 -3.27 6.07 72.02 0.44 -2.83 16 18 S -0.29 -8.56 22.33 -56.49 -1.26 -9.82 16 19 C -0.07 -1.76 6.15 72.01 0.44 -1.31 16 20 C -0.10 -3.30 3.53 30.49 0.11 -3.19 16 21 H 0.13 1.56 7.84 -2.39 -0.02 1.54 16 22 H 0.10 3.25 2.21 -2.39 -0.01 3.25 16 23 H 0.12 2.07 8.14 -2.38 -0.02 2.05 16 24 H 0.14 0.60 7.32 -2.39 -0.02 0.58 16 25 H 0.06 2.64 6.58 -2.39 -0.02 2.62 16 26 H 0.11 3.99 6.83 -2.39 -0.02 3.97 16 27 H 0.21 2.14 7.35 -2.39 -0.02 2.12 16 28 H 0.32 13.71 8.90 -74.06 -0.66 13.05 16 29 H 0.32 14.03 8.90 -74.05 -0.66 13.37 16 30 H 0.14 3.25 7.60 -2.39 -0.02 3.23 16 31 H 0.06 2.23 8.14 -2.38 -0.02 2.21 16 32 H 0.17 0.50 8.06 -2.39 -0.02 0.48 16 33 H 0.13 2.25 7.27 -2.38 -0.02 2.23 16 34 H 0.04 2.17 7.96 -2.39 -0.02 2.15 16 35 H 0.07 2.83 8.06 -2.39 -0.02 2.81 16 36 H 0.10 3.30 8.14 -2.39 -0.02 3.28 16 37 H 0.12 4.59 4.67 -25.08 -0.12 4.47 16 38 H 0.14 2.51 8.14 -2.39 -0.02 2.49 16 39 H 0.09 2.03 6.73 -2.39 -0.02 2.01 16 40 H 0.07 2.47 8.06 -2.39 -0.02 2.46 16 41 H 0.11 3.23 4.35 -2.39 -0.01 3.21 16 Total: -1.00 -100.53 313.75 -5.05 -105.58 By element: Atomic # 1 Polarization: 75.33 SS G_CDS: -1.74 Total: 73.59 kcal Atomic # 6 Polarization: 31.87 SS G_CDS: 3.27 Total: 35.14 kcal Atomic # 7 Polarization: -15.80 SS G_CDS: -1.71 Total: -17.51 kcal Atomic # 8 Polarization: -183.37 SS G_CDS: -3.60 Total: -186.97 kcal Atomic # 16 Polarization: -8.56 SS G_CDS: -1.26 Total: -9.82 kcal Total: -100.53 -5.05 -105.58 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. REAL300009850727.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 -5.163 kcal (2) G-P(sol) polarization free energy of solvation -100.530 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -105.693 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.050 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -105.580 kcal (6) G-S(sol) free energy of system = (1) + (5) -110.743 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.31 seconds