Wall clock time and date at job start Wed Jan 15 2020 14:46:06 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 1.21513 * 1 3 3 N 1.34777 * 120.00315 * 2 1 4 4 C 1.46499 * 119.99665 * 359.72062 * 3 2 1 5 5 C 1.53004 * 109.47198 * 180.27868 * 4 3 2 6 6 C 1.53498 * 113.46940 * 172.94012 * 5 4 3 7 7 C 1.53492 * 83.34507 * 219.15378 * 6 5 4 8 8 N 1.47065 * 87.98739 * 26.06556 * 7 6 5 9 9 C 1.34781 * 136.05804 * 152.90867 * 8 7 6 10 10 O 1.21591 * 120.00017 * 179.97438 * 9 8 7 11 11 C 1.47505 * 120.00019 * 359.95828 * 9 8 7 12 12 N 1.31184 * 122.58137 * 359.70999 * 11 9 8 13 13 S 1.56190 * 108.93881 * 179.89121 * 12 11 9 14 14 N 1.69347 * 97.39897 * 0.31945 * 13 12 11 15 15 C 1.30922 * 106.29574 * 359.81327 * 14 13 12 16 16 O 1.35795 * 123.73611 * 179.97438 * 15 14 13 17 17 C 1.48102 * 120.00093 * 179.97438 * 2 1 3 18 18 C 1.39550 * 119.96868 * 179.72502 * 17 2 1 19 19 C 1.37937 * 119.91403 * 179.76445 * 18 17 2 20 20 C 1.39101 * 119.90320 * 0.50827 * 19 18 17 21 21 C 1.39433 * 120.34510 * 359.74738 * 20 19 18 22 22 C 1.37899 * 119.80076 * 359.97438 * 21 20 19 23 23 C 1.50540 * 107.92263 * 180.02562 * 21 20 19 24 24 O 1.42645 * 109.35286 * 359.97438 * 23 21 20 25 Xx 1.42081 * 108.78867 * 0.02562 * 24 23 21 26 25 O 1.42007 * 126.47922 * 180.02562 * 25 24 23 27 26 H 0.97001 * 120.00485 * 180.02562 * 3 2 1 28 27 H 1.09009 * 109.47454 * 300.27637 * 4 3 2 29 28 H 1.08998 * 109.47492 * 60.27932 * 4 3 2 30 29 H 1.08994 * 112.73607 * 303.76497 * 5 4 3 31 30 H 1.09003 * 114.20603 * 332.73962 * 6 5 4 32 31 H 1.08998 * 114.20323 * 105.56120 * 6 5 4 33 32 H 1.09001 * 113.46704 * 271.28829 * 7 6 5 34 33 H 1.09004 * 113.47010 * 140.84822 * 7 6 5 35 34 H 1.08004 * 120.03804 * 0.02562 * 18 17 2 36 35 H 1.07999 * 120.05134 * 180.25247 * 19 18 17 37 36 H 1.08001 * 120.01082 * 179.97438 * 22 21 20 38 37 H 1.09002 * 109.50724 * 119.98586 * 23 21 20 39 38 H 1.09004 * 109.50460 * 240.05447 * 23 21 20 40 39 H 0.96698 * 113.99778 * 0.02764 * 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 1.2151 0.0000 0.0000 3 7 1.8891 1.1672 0.0000 4 6 1.1566 2.4359 -0.0062 5 6 2.1509 3.5988 -0.0118 6 6 1.4860 4.9706 -0.1916 7 6 2.7129 5.2510 -1.0703 8 7 2.8054 3.8035 -1.3128 9 6 3.2812 3.0124 -2.2949 10 8 3.2060 1.8032 -2.1917 11 6 3.8929 3.6136 -3.4950 12 7 3.9949 4.9108 -3.6614 13 16 4.6905 5.1930 -5.0311 14 7 4.8979 3.5810 -5.5066 15 6 4.4022 2.8469 -4.5425 16 8 4.3852 1.4892 -4.5608 17 6 1.9557 -1.2826 0.0006 18 6 3.3512 -1.2818 -0.0052 19 6 4.0397 -2.4770 0.0002 20 6 3.3411 -3.6798 0.0008 21 6 1.9468 -3.6846 0.0012 22 6 1.2574 -2.4903 0.0015 23 6 1.4884 -5.1185 0.0024 24 8 2.6264 -5.9786 0.0022 25 8 5.1421 -5.6528 0.0005 26 1 2.8591 1.1672 -0.0004 27 1 0.5299 2.4894 -0.8965 28 1 0.5299 2.4980 0.8835 29 1 2.8492 3.5600 0.8241 30 1 0.5427 4.9421 -0.7370 31 1 1.4421 5.5686 0.7187 32 1 3.5609 5.6533 -0.5162 33 1 2.4825 5.8274 -1.9664 34 1 3.8913 -0.3465 -0.0097 35 1 5.1197 -2.4790 -0.0001 36 1 0.1773 -2.4901 0.0014 37 1 0.8887 -5.3082 0.8927 38 1 0.8888 -5.3097 -0.8876 39 1 5.2198 -6.6167 -0.0001 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 REAL300032617795.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 14:46:06 Heat of formation + Delta-G solvation = 62.577775 kcal Electronic energy + Delta-G solvation = -31588.851118 eV Core-core repulsion = 26859.738602 eV Total energy + Delta-G solvation = -4729.112517 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 = 3.75 seconds Orbital eigenvalues (eV) -41.97859 -41.53564 -40.35063 -39.82101 -38.35088 -36.78870 -35.81869 -34.76495 -32.97884 -32.65051 -32.28607 -31.76388 -30.89821 -29.37766 -27.10410 -27.02804 -25.26795 -23.69674 -23.49626 -23.32292 -21.43788 -21.14027 -20.02094 -19.62287 -19.10715 -17.97190 -17.75993 -17.19778 -16.81059 -16.66076 -16.47960 -16.37699 -16.25530 -15.99316 -15.57752 -15.39918 -15.25463 -14.93723 -14.80141 -14.67113 -14.56931 -14.43014 -14.04582 -13.69439 -13.39415 -13.30298 -13.01177 -12.89694 -12.55706 -12.37468 -12.30725 -11.81962 -11.61176 -11.23157 -11.18273 -10.96360 -10.81737 -10.80374 -10.54925 -10.13073 -10.10872 -9.84154 -9.67862 -9.43530 -8.54552 -6.73281 -3.04020 -1.11104 -0.56438 -0.37547 0.79476 1.21336 1.31649 1.59900 1.74675 1.96642 2.20652 2.54176 2.62857 2.68985 3.11721 3.14312 3.36112 3.45774 3.67554 3.75089 3.82260 4.04139 4.07029 4.08458 4.09875 4.12958 4.22979 4.29591 4.32900 4.45622 4.54651 4.56929 4.68122 4.77135 4.82074 4.83687 4.87286 5.06100 5.18823 5.30066 5.39818 6.28980 6.30722 6.64219 6.95221 7.11492 7.16654 7.27097 Molecular weight = 362.09amu Principal moments of inertia in cm(-1) A = 0.011403 B = 0.002924 C = 0.002466 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2454.978147 B = 9575.187504 C =11352.741285 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.557 6.557 2 C 0.565 3.435 3 N -0.698 5.698 4 C 0.117 3.883 5 C 0.119 3.881 6 C -0.116 4.116 7 C 0.100 3.900 8 N -0.641 5.641 9 C 0.625 3.375 10 O -0.537 6.537 11 C -0.076 4.076 12 N -0.462 5.462 13 S 0.488 5.512 14 N -0.649 5.649 15 C 0.355 3.645 16 O -0.728 6.728 17 C -0.121 4.121 18 C -0.007 4.007 19 C -0.127 4.127 20 C 0.299 3.701 21 C -0.115 4.115 22 C 0.024 3.976 23 C 0.086 3.914 24 O -0.402 6.402 25 O -0.991 6.991 26 H 0.407 0.593 27 H 0.048 0.952 28 H 0.115 0.885 29 H 0.131 0.869 30 H 0.096 0.904 31 H 0.139 0.861 32 H 0.102 0.898 33 H 0.073 0.927 34 H 0.180 0.820 35 H 0.174 0.826 36 H 0.220 0.780 37 H 0.246 0.754 38 H 0.236 0.764 39 H 0.281 0.719 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -16.148 10.492 18.013 26.369 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 -0.437 6.437 2 C 0.351 3.649 3 N -0.348 5.348 4 C -0.007 4.007 5 C 0.017 3.983 6 C -0.154 4.154 7 C -0.022 4.022 8 N -0.379 5.379 9 C 0.410 3.590 10 O -0.412 6.412 11 C -0.266 4.266 12 N -0.311 5.311 13 S 0.528 5.472 14 N -0.522 5.522 15 C 0.138 3.862 16 O -0.641 6.641 17 C -0.124 4.124 18 C -0.026 4.026 19 C -0.145 4.145 20 C 0.287 3.713 21 C -0.116 4.116 22 C 0.006 3.994 23 C 0.004 3.996 24 O -0.344 6.344 25 O -0.807 6.807 26 H 0.245 0.755 27 H 0.066 0.934 28 H 0.133 0.867 29 H 0.149 0.851 30 H 0.115 0.885 31 H 0.157 0.843 32 H 0.120 0.880 33 H 0.091 0.909 34 H 0.197 0.803 35 H 0.192 0.808 36 H 0.237 0.763 37 H 0.259 0.741 38 H 0.249 0.751 39 H 0.109 0.891 Dipole moment (debyes) X Y Z Total from point charges -16.177 11.403 16.940 26.051 hybrid contribution 1.665 -2.951 -0.156 3.392 sum -14.512 8.452 16.784 23.744 Atomic orbital electron populations 1.90770 1.13530 1.87652 1.51753 1.17842 0.86716 0.83611 0.76702 1.45861 1.11267 1.05586 1.72117 1.21788 0.94566 0.81158 1.03186 1.23440 0.93623 0.95818 0.85448 1.23437 0.96930 0.93093 1.01951 1.23199 0.98670 0.80671 0.99653 1.49722 1.59539 1.10446 1.18186 1.16329 0.76968 0.84954 0.80718 1.90694 1.57317 1.14171 1.79065 1.22697 1.13432 0.88173 1.02252 1.72140 1.17243 1.19129 1.22538 1.81081 1.46910 1.13673 1.05551 1.77108 1.41218 1.02426 1.31442 1.21224 0.85709 0.93090 0.86129 1.93848 1.76594 1.05046 1.88590 1.20446 0.93450 0.95427 1.03092 1.21613 0.92910 0.95221 0.92841 1.21761 1.05607 0.86272 1.00818 1.29852 0.82137 0.53736 1.05593 1.22440 0.85624 1.00728 1.02784 1.21196 1.02911 0.84410 0.90917 1.23015 0.93640 0.82425 1.00507 1.95360 1.45646 1.64847 1.28550 1.93467 1.69985 1.17326 1.99879 0.75533 0.93360 0.86729 0.85133 0.88536 0.84303 0.87960 0.90881 0.80313 0.80831 0.76316 0.74086 0.75105 0.89089 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 39. 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 -0.56 -14.44 16.33 -3.76 -0.06 -14.50 16 2 C 0.57 12.64 7.78 86.86 0.68 13.32 16 3 N -0.70 -15.09 4.12 -465.72 -1.92 -17.01 16 4 C 0.12 2.14 5.36 86.38 0.46 2.61 16 5 C 0.12 1.82 4.07 41.79 0.17 1.99 16 6 C -0.12 -1.13 8.03 30.93 0.25 -0.88 16 7 C 0.10 1.83 7.61 83.18 0.63 2.46 16 8 N -0.64 -17.58 3.57 -837.52 -2.99 -20.57 16 9 C 0.63 26.46 7.96 86.69 0.69 27.15 16 10 O -0.54 -25.33 13.61 13.49 0.18 -25.15 16 11 C -0.08 -3.73 6.69 41.98 0.28 -3.45 16 12 N -0.46 -18.74 9.45 -77.87 -0.74 -19.48 16 13 S 0.49 19.63 24.20 -56.49 -1.37 18.26 16 14 N -0.65 -36.42 12.18 -177.22 -2.16 -38.58 16 15 C 0.36 21.69 8.19 85.12 0.70 22.39 16 16 O -0.73 -52.94 17.64 -73.77 -1.30 -54.24 16 17 C -0.12 -2.21 5.88 -20.04 -0.12 -2.33 16 18 C -0.01 -0.15 9.53 22.52 0.21 0.07 16 19 C -0.13 -3.04 10.08 22.41 0.23 -2.81 16 20 C 0.30 8.03 10.27 22.77 0.23 8.27 16 21 C -0.11 -1.66 6.30 -19.71 -0.12 -1.79 16 22 C 0.02 0.28 9.58 22.50 0.22 0.50 16 23 C 0.09 0.90 7.74 71.19 0.55 1.46 16 24 O -0.40 -12.66 15.05 -128.57 -1.94 -14.60 16 25 O -0.99 -58.92 18.54 -128.57 -2.38 -61.30 16 26 H 0.41 8.82 5.37 -92.71 -0.50 8.32 16 27 H 0.05 1.20 8.14 -2.38 -0.02 1.18 16 28 H 0.11 1.42 8.14 -2.39 -0.02 1.40 16 29 H 0.13 1.26 8.14 -2.39 -0.02 1.24 16 30 H 0.10 1.04 8.12 -2.39 -0.02 1.02 16 31 H 0.14 0.22 8.14 -2.39 -0.02 0.20 16 32 H 0.10 1.47 8.14 -2.39 -0.02 1.45 16 33 H 0.07 1.60 7.29 -2.38 -0.02 1.59 16 34 H 0.18 3.19 6.39 -2.91 -0.02 3.17 16 35 H 0.17 4.38 8.06 -2.91 -0.02 4.36 16 36 H 0.22 1.13 7.64 -2.91 -0.02 1.10 16 37 H 0.25 -0.20 8.14 -2.39 -0.02 -0.22 16 38 H 0.24 0.39 8.14 -2.38 -0.02 0.37 16 39 H 0.28 16.11 9.30 -74.06 -0.69 15.42 16 Total: -1.00 -126.57 358.91 -11.03 -137.61 By element: Atomic # 1 Polarization: 42.03 SS G_CDS: -1.42 Total: 40.60 kcal Atomic # 6 Polarization: 63.90 SS G_CDS: 5.06 Total: 68.95 kcal Atomic # 7 Polarization: -87.84 SS G_CDS: -7.80 Total: -95.64 kcal Atomic # 8 Polarization: -164.28 SS G_CDS: -5.50 Total: -169.78 kcal Atomic # 16 Polarization: 19.63 SS G_CDS: -1.37 Total: 18.26 kcal Total: -126.57 -11.03 -137.61 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. REAL300032617795.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 200.185 kcal (2) G-P(sol) polarization free energy of solvation -126.575 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 73.610 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.032 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -137.607 kcal (6) G-S(sol) free energy of system = (1) + (5) 62.578 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.75 seconds