Wall clock time and date at job start Fri Jan 17 2020 00:05:40 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= 0 * 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 C 2 2 C 1.53000 * 1 3 3 N 1.46904 * 109.46842 * 2 1 4 4 H 1.00904 * 109.46475 * 174.71015 * 3 2 1 5 5 H 1.00899 * 109.47105 * 54.70880 * 3 2 1 6 6 C 1.46898 * 109.47425 * 294.70556 * 3 2 1 7 7 C 1.50697 * 109.47402 * 179.97438 * 6 3 2 8 8 C 1.37948 * 120.06252 * 257.64821 * 7 6 3 9 9 C 1.38397 * 120.11959 * 180.02562 * 8 7 6 10 10 C 1.38344 * 120.24453 * 359.70425 * 9 8 7 11 11 C 1.37999 * 120.12199 * 0.55113 * 10 9 8 12 12 C 1.39369 * 119.87460 * 359.47071 * 11 10 9 13 Xx 1.57001 * 120.11964 * 180.23025 * 12 11 10 14 13 O 1.42001 * 120.00046 * 47.22368 * 13 12 11 15 14 O 1.41998 * 119.99948 * 227.22724 * 13 12 11 16 15 C 1.53001 * 109.47380 * 119.99958 * 2 1 3 17 16 C 1.50689 * 109.54390 * 296.11967 * 16 2 1 18 17 O 1.21919 * 120.00280 * 94.12387 * 17 16 2 19 18 O 1.21932 * 120.00199 * 274.12177 * 17 16 2 20 19 C 1.53178 * 109.54405 * 175.94025 * 16 2 1 21 20 C 1.53097 * 109.15858 * 183.24241 * 20 16 2 22 21 O 1.42906 * 109.48600 * 57.47752 * 21 20 16 23 22 C 1.42903 * 114.09509 * 298.88591 * 22 21 20 24 23 C 1.53096 * 109.41563 * 61.16052 * 23 22 21 25 24 H 1.09002 * 109.46928 * 299.99547 * 1 2 3 26 25 H 1.08993 * 109.47032 * 59.99952 * 1 2 3 27 26 H 1.09000 * 109.47107 * 180.02562 * 1 2 3 28 27 H 1.09002 * 109.46928 * 240.00453 * 2 1 3 29 28 H 1.09003 * 109.46607 * 60.00077 * 6 3 2 30 29 H 1.08997 * 109.47415 * 300.00399 * 6 3 2 31 30 H 1.07999 * 119.94335 * 0.02562 * 8 7 6 32 31 H 1.07997 * 119.87471 * 179.97438 * 9 8 7 33 32 H 1.07999 * 119.94137 * 180.30095 * 10 9 8 34 33 H 1.08001 * 120.06176 * 179.74890 * 11 10 9 35 34 H 0.96706 * 113.99923 * 0.02562 * 14 13 12 36 35 H 0.96697 * 114.00146 * 5.62580 * 15 13 12 37 36 H 1.09000 * 109.52390 * 303.06289 * 20 16 2 38 37 H 1.09000 * 109.52167 * 63.24631 * 20 16 2 39 38 H 1.08994 * 109.40980 * 297.49305 * 21 20 16 40 39 H 1.09004 * 109.49373 * 177.50801 * 21 20 16 41 40 H 1.08996 * 109.48494 * 301.17950 * 23 22 21 42 41 H 1.09001 * 109.48717 * 181.14479 * 23 22 21 43 42 H 1.08991 * 109.52298 * 182.48224 * 24 23 22 44 43 H 1.09002 * 109.57091 * 62.32625 * 24 23 22 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 7 2.0196 1.3851 0.0000 4 1 3.0248 1.3863 0.0877 5 1 1.6135 1.8853 0.7765 6 6 1.6371 2.0397 -1.2582 7 6 2.1388 3.4607 -1.2579 8 6 1.2691 4.5006 -1.0025 9 6 1.7285 5.8061 -1.0025 10 6 3.0622 6.0755 -1.2522 11 6 3.9400 5.0433 -1.5141 12 6 3.4828 3.7268 -1.5158 13 8 5.7334 2.4982 -1.1470 14 8 4.1213 1.5307 -2.7326 15 6 2.0401 -0.7212 1.2492 16 6 1.6187 0.0412 2.4788 17 8 0.5912 -0.2611 3.0613 18 8 2.3054 0.9604 2.8914 19 6 3.5684 -0.8113 1.2008 20 6 4.0637 -1.6045 2.4130 21 8 3.4585 -2.8992 2.4151 22 6 2.0327 -2.8765 2.5079 23 6 1.4557 -2.1363 1.2984 24 1 -0.3633 0.5138 0.8900 25 1 -0.3633 0.5138 -0.8899 26 1 -0.3633 -1.0277 0.0005 27 1 1.8933 -0.5138 -0.8900 28 1 0.5512 2.0382 -1.3529 29 1 2.0757 1.4993 -2.0970 30 1 0.2278 4.2956 -0.8022 31 1 1.0440 6.6172 -0.8025 32 1 3.4164 7.0957 -1.2462 33 1 4.9802 5.2550 -1.7130 34 1 5.8859 3.2327 -0.5366 35 1 3.2877 1.6939 -3.1948 36 1 3.8747 -1.3180 0.2856 37 1 3.9933 0.1923 1.2222 38 1 3.7936 -1.0756 3.3269 39 1 5.1473 -1.7100 2.3607 40 1 1.7360 -2.3642 3.4230 41 1 1.6531 -3.8982 2.5237 42 1 0.3711 -2.0795 1.3895 43 1 1.7170 -2.6703 0.3847 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018418461.mol2 44 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:05:40 Heat of formation + Delta-G solvation = 19.791546 kcal Electronic energy + Delta-G solvation = -28319.180137 eV Core-core repulsion = 24295.501241 eV Total energy + Delta-G solvation = -4023.678896 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 296.173 amu Computer time = 4.18 seconds Orbital eigenvalues (eV) -42.89497 -41.06097 -39.73893 -38.75172 -35.64561 -35.12596 -33.67603 -33.47729 -33.12785 -32.27766 -31.97347 -30.96861 -28.06733 -26.41915 -24.67057 -23.94093 -23.65138 -22.87692 -22.79992 -19.76224 -19.35486 -18.62285 -17.81110 -17.48843 -17.06536 -17.03790 -16.80039 -16.19768 -16.07123 -16.00230 -15.86262 -15.70940 -15.47310 -15.39055 -14.79082 -14.57899 -14.30566 -14.14667 -13.85230 -13.71901 -13.48054 -13.43109 -13.26821 -12.83774 -12.70184 -12.46027 -12.33079 -11.71703 -11.66737 -11.60846 -11.47406 -10.72043 -10.64833 -10.64404 -10.33694 -10.33487 -10.21684 -9.52658 -6.98155 -2.92803 -0.68064 -0.33910 0.94610 2.08545 2.35409 2.58968 2.79516 2.82879 2.95900 3.01807 3.21251 3.35035 3.44207 3.58177 3.71630 3.76725 3.79233 3.83936 3.89748 3.92683 3.98754 4.03010 4.12187 4.20133 4.25447 4.43203 4.46997 4.47842 4.61557 4.62767 4.66829 4.69114 4.76944 4.80598 4.90767 4.91212 5.00137 5.02401 5.06024 5.23775 5.26994 6.07828 6.09641 6.35089 7.99907 8.27520 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.179 4.179 2 C 0.065 3.935 3 N -0.501 5.501 4 H 0.424 0.576 5 H 0.428 0.572 6 C 0.027 3.973 7 C -0.134 4.134 8 C -0.040 4.040 9 C -0.096 4.096 10 C -0.048 4.048 11 C -0.122 4.122 12 C 0.210 3.790 13 O -0.627 6.627 14 O -0.622 6.622 15 C -0.145 4.145 16 C 0.487 3.513 17 O -0.706 6.706 18 O -0.720 6.720 19 C -0.133 4.133 20 C 0.057 3.943 21 O -0.398 6.398 22 C 0.052 3.948 23 C -0.118 4.118 24 H 0.058 0.942 25 H 0.127 0.873 26 H 0.095 0.905 27 H 0.168 0.832 28 H 0.194 0.806 29 H 0.157 0.843 30 H 0.210 0.790 31 H 0.190 0.810 32 H 0.192 0.808 33 H 0.173 0.827 34 H 0.331 0.669 35 H 0.329 0.671 36 H 0.093 0.907 37 H 0.076 0.924 38 H 0.021 0.979 39 H 0.104 0.896 40 H 0.021 0.979 41 H 0.110 0.890 42 H 0.089 0.911 43 H 0.097 0.903 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.560 15.239 -15.267 22.858 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 C -0.235 4.235 2 C -0.037 4.037 3 N 0.006 4.994 4 H 0.257 0.743 5 H 0.263 0.737 6 C -0.093 4.093 7 C -0.135 4.135 8 C -0.058 4.058 9 C -0.113 4.113 10 C -0.065 4.065 11 C -0.140 4.140 12 C 0.195 3.805 13 O -0.452 6.452 14 O -0.449 6.449 15 C -0.148 4.148 16 C 0.325 3.675 17 O -0.622 6.622 18 O -0.638 6.638 19 C -0.170 4.170 20 C -0.020 4.020 21 O -0.317 6.317 22 C -0.025 4.025 23 C -0.156 4.156 24 H 0.077 0.923 25 H 0.146 0.854 26 H 0.114 0.886 27 H 0.185 0.815 28 H 0.212 0.788 29 H 0.174 0.826 30 H 0.226 0.774 31 H 0.207 0.793 32 H 0.209 0.791 33 H 0.191 0.809 34 H 0.164 0.836 35 H 0.164 0.836 36 H 0.112 0.888 37 H 0.094 0.906 38 H 0.040 0.960 39 H 0.122 0.878 40 H 0.040 0.960 41 H 0.128 0.872 42 H 0.108 0.892 43 H 0.116 0.884 Dipole moment (debyes) X Y Z Total from point charges -7.159 14.326 -15.315 22.159 hybrid contribution 1.047 -0.069 0.846 1.348 sum -6.112 14.257 -14.469 21.212 Atomic orbital electron populations 1.22489 0.88833 1.07151 1.05067 1.23063 0.99902 0.79358 1.01422 1.44499 1.20841 1.16229 1.17825 0.74277 0.73732 1.23170 1.09706 0.89473 0.86991 1.20228 0.87458 0.97780 1.08034 1.22029 1.00754 0.89286 0.93733 1.22313 0.96372 0.98571 0.94054 1.22020 0.91857 0.98907 0.93759 1.22099 1.05267 0.86298 1.00302 1.30111 0.75665 0.70583 1.04097 1.94137 1.40130 1.45074 1.65867 1.94309 1.41256 1.44759 1.64562 1.22164 0.96087 0.98579 0.97938 1.18582 0.82817 0.81943 0.84202 1.90733 1.33124 1.74709 1.63625 1.90703 1.61347 1.39019 1.72756 1.22077 0.94218 1.01171 0.99582 1.22527 0.98460 0.83771 0.97203 1.87858 1.20608 1.28471 1.94792 1.22684 0.80216 1.01867 0.97715 1.21952 1.01703 0.92842 0.99076 0.92253 0.85438 0.88585 0.81506 0.78847 0.82599 0.77373 0.79293 0.79110 0.80938 0.83559 0.83551 0.88824 0.90591 0.96035 0.87755 0.96021 0.87240 0.89228 0.88433 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 68. 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 C -0.18 2.28 8.30 71.98 0.60 2.87 16 2 C 0.07 -0.71 1.84 44.91 0.08 -0.63 16 3 N -0.50 7.97 1.38 -495.57 -0.69 7.29 16 4 H 0.42 -4.87 6.76 -89.69 -0.61 -5.48 16 5 H 0.43 -5.69 6.97 -89.69 -0.63 -6.32 16 6 C 0.03 -0.69 4.99 85.56 0.43 -0.26 16 7 C -0.13 3.12 5.37 -19.65 -0.11 3.02 16 8 C -0.04 1.12 9.66 22.24 0.21 1.34 16 9 C -0.10 2.57 10.04 22.33 0.22 2.79 16 10 C -0.05 1.15 10.03 22.24 0.22 1.37 16 11 C -0.12 2.26 9.90 22.49 0.22 2.48 16 12 C 0.21 -3.25 8.86 22.82 0.20 -3.04 16 13 O -0.63 -5.76 17.89 -127.47 -2.28 -8.04 16 14 O -0.62 -1.36 16.72 -127.47 -2.13 -3.49 16 15 C -0.14 -0.74 0.35 -52.81 -0.02 -0.76 16 16 C 0.49 9.61 3.47 71.23 0.25 9.86 16 17 O -0.71 -20.84 15.50 19.06 0.30 -20.55 16 18 O -0.72 -18.16 15.84 19.02 0.30 -17.85 16 19 C -0.13 -0.90 4.30 30.69 0.13 -0.77 16 20 C 0.06 0.85 6.61 72.01 0.48 1.33 16 21 O -0.40 -6.66 10.77 -148.98 -1.60 -8.26 16 22 C 0.05 0.75 6.59 72.01 0.47 1.23 16 23 C -0.12 -0.75 4.03 30.69 0.12 -0.62 16 24 H 0.06 -0.27 6.91 -2.39 -0.02 -0.28 16 25 H 0.13 -3.13 6.41 -2.39 -0.02 -3.15 16 26 H 0.10 -0.94 6.44 -2.39 -0.02 -0.95 16 27 H 0.17 -2.88 8.08 -2.39 -0.02 -2.90 16 28 H 0.19 -6.71 6.13 -2.39 -0.01 -6.72 16 29 H 0.16 -3.96 4.80 -2.39 -0.01 -3.97 16 30 H 0.21 -7.22 8.02 -2.91 -0.02 -7.25 16 31 H 0.19 -5.88 8.06 -2.91 -0.02 -5.91 16 32 H 0.19 -5.38 8.06 -2.91 -0.02 -5.40 16 33 H 0.17 -3.13 8.06 -2.91 -0.02 -3.15 16 34 H 0.33 0.15 8.84 -74.05 -0.65 -0.51 16 35 H 0.33 -3.16 6.89 -74.06 -0.51 -3.67 16 36 H 0.09 0.23 8.14 -2.39 -0.02 0.22 16 37 H 0.08 0.46 6.38 -2.39 -0.02 0.45 16 38 H 0.02 0.49 7.09 -2.39 -0.02 0.47 16 39 H 0.10 1.19 8.14 -2.38 -0.02 1.17 16 40 H 0.02 0.50 6.79 -2.39 -0.02 0.48 16 41 H 0.11 1.09 8.14 -2.39 -0.02 1.07 16 42 H 0.09 0.58 6.19 -2.39 -0.01 0.57 16 43 H 0.10 0.00 8.14 -2.39 -0.02 -0.02 16 Total: 0.00 -76.66 331.87 -5.31 -81.97 By element: Atomic # 1 Polarization: -48.56 SS G_CDS: -2.72 Total: -51.28 kcal Atomic # 6 Polarization: 16.70 SS G_CDS: 3.52 Total: 20.22 kcal Atomic # 7 Polarization: 7.97 SS G_CDS: -0.69 Total: 7.29 kcal Atomic # 8 Polarization: -52.78 SS G_CDS: -5.42 Total: -58.20 kcal Total: -76.66 -5.31 -81.97 kcal The number of atoms in the molecule is 43 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. REAL300018418461.mol2 44 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 101.757 kcal (2) G-P(sol) polarization free energy of solvation -76.659 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 25.098 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.307 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -81.965 kcal (6) G-S(sol) free energy of system = (1) + (5) 19.792 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.18 seconds