Wall clock time and date at job start Mon Jan 13 2020 22:21:12 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 1.22283 * 1 3 3 O 1.22295 * 120.00224 * 2 1 4 4 C 1.47555 * 120.00031 * 180.02562 * 2 1 3 5 5 C 1.39804 * 120.08691 * 180.02562 * 4 2 1 6 6 C 1.38068 * 120.12897 * 179.97438 * 5 4 2 7 7 C 1.38078 * 120.31081 * 359.71585 * 6 5 4 8 8 C 1.39736 * 120.16915 * 0.56017 * 7 6 5 9 9 C 1.47859 * 120.06209 * 179.71638 * 8 7 6 10 10 O 1.21550 * 120.00197 * 140.42706 * 9 8 7 11 11 N 1.34779 * 120.00387 * 320.42121 * 9 8 7 12 12 C 1.46887 * 120.47636 * 174.32715 * 11 9 8 13 13 C 1.53325 * 108.76274 * 124.54559 * 12 11 9 14 14 C 1.52757 * 109.09997 * 52.54337 * 13 12 11 15 15 C 1.53407 * 113.48262 * 73.23284 * 14 13 12 16 16 C 1.53844 * 86.97404 * 89.37692 * 15 14 13 17 17 C 1.52999 * 113.60627 * 139.72313 * 16 15 14 18 Xx 1.57000 * 109.46964 * 175.00271 * 17 16 15 19 18 O 1.41999 * 119.99706 * 239.99814 * 18 17 16 20 19 O 1.42005 * 120.00225 * 59.99861 * 18 17 16 21 20 C 1.53395 * 113.53013 * 171.07392 * 14 13 12 22 21 C 1.52764 * 113.00302 * 302.21210 * 14 13 12 23 22 C 1.46884 * 120.47160 * 354.36366 * 11 9 8 24 23 C 1.39254 * 119.86875 * 359.44571 * 8 7 6 25 24 H 1.07999 * 119.93933 * 359.97438 * 5 4 2 26 25 H 1.08003 * 119.84368 * 179.97438 * 6 5 4 27 26 H 1.07998 * 119.91878 * 180.30046 * 7 6 5 28 27 H 1.09003 * 109.58936 * 4.76490 * 12 11 9 29 28 H 1.08997 * 109.71160 * 244.39781 * 12 11 9 30 29 H 1.08999 * 109.53566 * 292.65157 * 13 12 11 31 30 H 1.09007 * 109.53426 * 172.42507 * 13 12 11 32 31 H 1.09003 * 113.63162 * 334.85529 * 15 14 13 33 32 H 1.09003 * 113.63727 * 203.89566 * 15 14 13 34 33 H 1.09004 * 113.60444 * 270.51564 * 16 15 14 35 34 H 1.08997 * 109.47369 * 55.00172 * 17 16 15 36 35 H 1.09003 * 109.46946 * 294.99859 * 17 16 15 37 36 H 0.96705 * 114.00380 * 180.02562 * 19 18 17 38 37 H 0.96696 * 113.99517 * 359.97438 * 20 18 17 39 38 H 1.08995 * 113.63706 * 156.14041 * 21 14 13 40 39 H 1.09006 * 113.62881 * 25.18790 * 21 14 13 41 40 H 1.08995 * 109.53253 * 177.66411 * 22 14 13 42 41 H 1.09000 * 109.53545 * 297.89519 * 22 14 13 43 42 H 1.08998 * 109.58921 * 355.23300 * 23 11 9 44 43 H 1.08994 * 109.58797 * 115.52199 * 23 11 9 45 44 H 1.07995 * 120.15273 * 180.30070 * 24 8 7 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 1.2228 0.0000 0.0000 3 8 1.8343 1.0591 0.0000 4 6 1.9606 -1.2779 -0.0006 5 6 3.3586 -1.2800 0.0000 6 6 4.0499 -2.4752 0.0000 7 6 3.3669 -3.6752 0.0053 8 6 1.9696 -3.6880 -0.0010 9 6 1.2406 -4.9744 -0.0015 10 8 0.2320 -5.1017 0.6648 11 7 1.6944 -6.0059 -0.7409 12 6 1.0521 -7.3240 -0.6542 13 6 0.6242 -7.7576 -2.0613 14 6 1.8237 -7.6568 -3.0018 15 6 2.8685 -8.7580 -2.7802 16 6 2.0795 -9.5984 -3.7990 17 6 2.9688 -10.3908 -4.7593 18 8 2.2465 -12.7158 -5.6443 19 8 1.0895 -10.7258 -6.5106 20 6 1.5706 -8.2700 -4.3849 21 6 2.4222 -6.2524 -3.0576 22 6 2.8389 -5.8281 -1.6443 23 6 1.2651 -2.4868 -0.0011 24 1 3.8991 -0.3449 0.0004 25 1 5.1299 -2.4714 0.0000 26 1 3.9140 -4.6063 0.0102 27 1 0.1760 -7.2619 -0.0088 28 1 1.7557 -8.0497 -0.2465 29 1 -0.1735 -7.1054 -2.4168 30 1 0.2689 -8.7877 -2.0330 31 1 2.8596 -9.1722 -1.7720 32 1 3.8683 -8.4864 -3.1188 33 1 1.2953 -10.2072 -3.3488 34 1 3.6595 -11.0103 -4.1874 35 1 3.5335 -9.6998 -5.3853 36 1 1.6506 -13.1951 -6.2362 37 1 1.0455 -9.7613 -6.4572 38 1 2.2116 -7.8634 -5.1671 39 1 0.5180 -8.2917 -4.6673 40 1 3.2954 -6.2541 -3.7099 41 1 1.6791 -5.5545 -3.4434 42 1 3.1398 -4.7805 -1.6511 43 1 3.6710 -6.4451 -1.3056 44 1 0.1851 -2.4914 -0.0010 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 REAL300009850783.mol2 45 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 22:21:12 Heat of formation + Delta-G solvation = -77.765713 kcal Electronic energy + Delta-G solvation = -28927.464136 eV Core-core repulsion = 24656.758298 eV Total energy + Delta-G solvation = -4270.705838 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 319.165 amu Computer time = 1.70 seconds Orbital eigenvalues (eV) -42.11222 -41.01688 -40.02190 -38.53809 -37.22062 -35.11191 -33.40621 -32.81731 -32.58588 -32.34927 -31.96270 -31.42155 -28.76311 -26.90842 -25.55585 -25.04710 -24.36007 -23.37621 -21.89721 -21.20393 -20.30235 -18.98185 -18.08255 -17.69368 -17.08394 -16.74347 -16.52873 -16.29542 -16.08009 -15.78112 -15.72153 -15.52820 -15.41109 -15.07798 -15.00557 -14.79619 -14.64046 -14.50563 -14.26120 -13.98747 -13.50322 -13.40551 -13.17859 -12.96530 -12.69516 -12.45563 -12.33889 -12.26154 -12.13326 -11.43035 -11.36469 -11.19033 -11.17206 -10.89829 -10.85011 -10.55064 -10.44070 -10.03273 -9.93427 -9.87204 -9.80966 -9.58928 -6.57369 -1.78180 -0.13700 0.18705 1.58587 1.92847 2.53073 2.92107 3.15709 3.24809 3.41059 3.45651 3.48625 3.60731 3.77562 3.81980 3.91426 3.94593 3.99677 4.09995 4.16327 4.28152 4.36684 4.43785 4.45630 4.46575 4.60632 4.66421 4.74272 4.77515 4.80536 4.88690 4.89137 4.95677 5.00908 5.09083 5.16484 5.17399 5.22379 5.32958 5.39511 5.43439 5.60467 5.61850 5.90275 6.27727 6.39800 6.90097 7.04597 7.75507 8.12705 Molecular weight = 319.16amu Principal moments of inertia in cm(-1) A = 0.024111 B = 0.002728 C = 0.002707 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1161.004731 B =10259.791531 C =10342.959205 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.732 6.732 2 C 0.498 3.502 3 O -0.722 6.722 4 C -0.184 4.184 5 C -0.065 4.065 6 C -0.115 4.115 7 C -0.058 4.058 8 C -0.151 4.151 9 C 0.561 3.439 10 O -0.588 6.588 11 N -0.595 5.595 12 C 0.109 3.891 13 C -0.112 4.112 14 C -0.077 4.077 15 C -0.073 4.073 16 C -0.173 4.173 17 C 0.355 3.645 18 O -0.715 6.715 19 O -0.784 6.784 20 C -0.134 4.134 21 C -0.117 4.117 22 C 0.082 3.918 23 C -0.051 4.051 24 H 0.123 0.877 25 H 0.186 0.814 26 H 0.188 0.812 27 H 0.060 0.940 28 H 0.110 0.890 29 H 0.042 0.958 30 H 0.094 0.906 31 H 0.112 0.888 32 H 0.145 0.855 33 H 0.124 0.876 34 H 0.179 0.821 35 H 0.186 0.814 36 H 0.334 0.666 37 H 0.309 0.691 38 H 0.123 0.877 39 H 0.060 0.940 40 H 0.123 0.877 41 H 0.042 0.958 42 H 0.090 0.910 43 H 0.123 0.877 44 H 0.088 0.912 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 18.862 -25.789 -6.002 32.510 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 -0.651 6.651 2 C 0.338 3.662 3 O -0.641 6.641 4 C -0.187 4.187 5 C -0.084 4.084 6 C -0.132 4.132 7 C -0.075 4.075 8 C -0.154 4.154 9 C 0.350 3.650 10 O -0.469 6.469 11 N -0.327 5.327 12 C -0.012 4.012 13 C -0.150 4.150 14 C -0.077 4.077 15 C -0.109 4.109 16 C -0.191 4.191 17 C 0.315 3.685 18 O -0.548 6.548 19 O -0.612 6.612 20 C -0.171 4.171 21 C -0.155 4.155 22 C -0.039 4.039 23 C -0.070 4.070 24 H 0.141 0.859 25 H 0.203 0.797 26 H 0.205 0.795 27 H 0.078 0.922 28 H 0.128 0.872 29 H 0.060 0.940 30 H 0.113 0.887 31 H 0.130 0.870 32 H 0.163 0.837 33 H 0.142 0.858 34 H 0.197 0.803 35 H 0.203 0.797 36 H 0.168 0.832 37 H 0.141 0.859 38 H 0.141 0.859 39 H 0.079 0.921 40 H 0.141 0.859 41 H 0.061 0.939 42 H 0.109 0.891 43 H 0.141 0.859 44 H 0.107 0.893 Dipole moment (debyes) X Y Z Total from point charges 18.651 -25.907 -5.228 32.347 hybrid contribution -2.326 0.756 -0.560 2.509 sum 16.325 -25.151 -5.789 30.538 Atomic orbital electron populations 1.90665 1.19806 1.91523 1.63118 1.17569 0.85822 0.87207 0.75616 1.90638 1.74168 1.36209 1.63041 1.21803 0.96833 0.96090 1.03934 1.21739 0.91873 1.00551 0.94227 1.21547 1.02160 0.89797 0.99698 1.21886 0.90514 1.00420 0.94726 1.19843 0.95790 0.91494 1.08311 1.18476 0.83148 0.84086 0.79286 1.90750 1.26940 1.83609 1.45609 1.47998 1.33673 1.09464 1.41527 1.21762 0.98858 0.82813 0.97800 1.21712 0.97185 1.02325 0.93782 1.21369 0.95709 0.94965 0.95654 1.23365 0.99303 0.90388 0.97851 1.24057 1.02574 0.95328 0.97149 1.33041 0.76317 0.79716 0.79388 1.93248 1.60285 1.35089 1.66150 1.94115 1.71264 1.20361 1.75421 1.23417 1.03420 0.93185 0.97104 1.21937 1.02314 0.94813 0.96467 1.22603 0.87842 1.04390 0.89052 1.21141 0.99015 0.91601 0.95259 0.85878 0.79680 0.79514 0.92156 0.87239 0.93956 0.88734 0.87013 0.83688 0.85813 0.80327 0.79654 0.83161 0.85935 0.85877 0.92076 0.85881 0.93938 0.89145 0.85909 0.89337 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 23. 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 -0.73 -56.57 17.24 17.84 0.31 -56.26 16 2 C 0.50 34.92 8.01 70.28 0.56 35.49 16 3 O -0.72 -53.41 17.24 17.79 0.31 -53.11 16 4 C -0.18 -9.85 5.87 -20.14 -0.12 -9.97 16 5 C -0.07 -2.63 9.59 22.61 0.22 -2.41 16 6 C -0.11 -2.83 10.02 22.19 0.22 -2.61 16 7 C -0.06 -1.28 7.34 22.59 0.17 -1.11 16 8 C -0.15 -5.12 5.16 -20.12 -0.10 -5.23 16 9 C 0.56 17.64 7.32 86.79 0.64 18.27 16 10 O -0.59 -24.60 16.31 -3.87 -0.06 -24.66 16 11 N -0.59 -10.49 2.94 -821.99 -2.42 -12.91 16 12 C 0.11 1.44 6.29 86.41 0.54 1.99 16 13 C -0.11 -1.03 5.20 30.62 0.16 -0.88 16 14 C -0.08 -0.11 0.75 -52.07 -0.04 -0.15 16 15 C -0.07 0.59 6.42 31.02 0.20 0.79 16 16 C -0.17 0.50 3.81 -10.22 -0.04 0.46 16 17 C 0.36 -1.12 8.89 71.98 0.64 -0.48 16 18 O -0.72 -21.36 17.78 -127.47 -2.27 -23.62 16 19 O -0.78 -23.94 17.73 -127.47 -2.26 -26.20 16 20 C -0.13 -0.11 5.54 31.01 0.17 0.06 16 21 C -0.12 -0.48 5.25 30.63 0.16 -0.32 16 22 C 0.08 0.60 4.77 86.42 0.41 1.01 16 23 C -0.05 -2.45 9.18 22.81 0.21 -2.24 16 24 H 0.12 5.10 7.64 -2.91 -0.02 5.07 16 25 H 0.19 2.47 8.06 -2.91 -0.02 2.44 16 26 H 0.19 1.86 6.49 -2.91 -0.02 1.84 16 27 H 0.06 1.28 6.97 -2.39 -0.02 1.27 16 28 H 0.11 0.58 7.41 -2.39 -0.02 0.56 16 29 H 0.04 0.70 8.14 -2.39 -0.02 0.68 16 30 H 0.09 0.59 7.31 -2.38 -0.02 0.57 16 31 H 0.11 -1.02 7.32 -2.39 -0.02 -1.04 16 32 H 0.15 -2.31 8.03 -2.39 -0.02 -2.33 16 33 H 0.12 0.21 7.61 -2.39 -0.02 0.19 16 34 H 0.18 -1.85 8.14 -2.39 -0.02 -1.87 16 35 H 0.19 -2.38 7.84 -2.39 -0.02 -2.40 16 36 H 0.33 10.26 9.20 -74.05 -0.68 9.58 16 37 H 0.31 6.60 7.65 -74.06 -0.57 6.03 16 38 H 0.12 -0.48 7.85 -2.39 -0.02 -0.50 16 39 H 0.06 0.47 8.09 -2.38 -0.02 0.45 16 40 H 0.12 -0.45 8.12 -2.39 -0.02 -0.47 16 41 H 0.04 0.51 8.14 -2.39 -0.02 0.49 16 42 H 0.09 0.99 4.55 -2.39 -0.01 0.98 16 43 H 0.12 -0.26 8.05 -2.39 -0.02 -0.28 16 44 H 0.09 4.96 7.64 -2.91 -0.02 4.94 16 Total: -1.00 -133.86 358.90 -4.00 -137.86 By element: Atomic # 1 Polarization: 27.82 SS G_CDS: -1.61 Total: 26.22 kcal Atomic # 6 Polarization: 28.68 SS G_CDS: 4.00 Total: 32.68 kcal Atomic # 7 Polarization: -10.49 SS G_CDS: -2.42 Total: -12.91 kcal Atomic # 8 Polarization: -179.88 SS G_CDS: -3.98 Total: -183.85 kcal Total: -133.86 -4.00 -137.86 kcal The number of atoms in the molecule is 44 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. REAL300009850783.mol2 45 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 60.096 kcal (2) G-P(sol) polarization free energy of solvation -133.861 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -73.765 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.001 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -137.862 kcal (6) G-S(sol) free energy of system = (1) + (5) -77.766 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.70 seconds