Wall clock time and date at job start Fri Jan 17 2020 00:00:16 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 O 2 2 C 1.21922 * 1 3 3 O 1.21928 * 120.00194 * 2 1 4 4 C 1.50700 * 120.00256 * 180.02562 * 2 1 3 5 5 N 1.46903 * 109.46627 * 330.00133 * 4 2 1 6 6 H 1.00895 * 109.47480 * 55.00157 * 5 4 2 7 7 H 1.00902 * 109.47141 * 175.00495 * 5 4 2 8 8 C 1.46897 * 109.47265 * 294.99567 * 5 4 2 9 9 C 1.50699 * 109.47394 * 180.02562 * 8 5 4 10 10 C 1.37954 * 120.06048 * 255.17164 * 9 8 5 11 11 C 1.38395 * 120.11840 * 179.72149 * 10 9 8 12 12 C 1.38352 * 120.24322 * 0.55331 * 11 10 9 13 13 C 1.37997 * 120.12317 * 359.73099 * 12 11 10 14 14 C 1.39367 * 119.87274 * 359.97438 * 13 12 11 15 Xx 1.57005 * 120.11965 * 180.02562 * 14 13 12 16 15 O 1.41995 * 120.00417 * 226.71318 * 15 14 13 17 16 O 1.42002 * 119.99621 * 46.71020 * 15 14 13 18 17 C 1.50697 * 109.47267 * 89.99474 * 4 2 1 19 18 C 1.36085 * 120.17806 * 264.98574 * 18 4 2 20 19 C 1.39383 * 120.99328 * 180.02562 * 19 18 4 21 20 C 1.36085 * 120.99518 * 359.97438 * 20 19 18 22 21 C 1.40554 * 119.65368 * 0.02562 * 21 20 19 23 22 C 1.40498 * 121.29344 * 180.02562 * 22 21 20 24 23 C 1.36125 * 119.65349 * 179.97438 * 23 22 21 25 24 C 1.39334 * 120.99130 * 0.02562 * 24 23 22 26 25 C 1.36123 * 120.98645 * 359.97438 * 25 24 23 27 26 C 1.40509 * 119.65630 * 359.97438 * 26 25 24 28 27 H 1.08991 * 109.47473 * 210.00065 * 4 2 1 29 28 H 1.09003 * 109.47643 * 300.00652 * 8 5 4 30 29 H 1.09004 * 109.46944 * 60.00284 * 8 5 4 31 30 H 1.07995 * 119.94098 * 0.02562 * 10 9 8 32 31 H 1.08006 * 119.87896 * 180.28413 * 11 10 9 33 32 H 1.08001 * 119.93766 * 179.74316 * 12 11 10 34 33 H 1.07994 * 120.06079 * 179.97438 * 13 12 11 35 34 H 0.96706 * 113.99979 * 5.53697 * 16 15 14 36 35 H 0.96697 * 114.00212 * 359.97438 * 17 15 14 37 36 H 1.08001 * 119.50176 * 0.03748 * 19 18 4 38 37 H 1.07998 * 119.49930 * 180.02562 * 20 19 18 39 38 H 1.07995 * 120.17148 * 180.27816 * 21 20 19 40 39 H 1.08002 * 120.17467 * 359.95427 * 23 22 21 41 40 H 1.07999 * 119.50734 * 179.97438 * 24 23 22 42 41 H 1.07995 * 119.50847 * 179.97438 * 25 24 23 43 42 H 1.07995 * 120.17437 * 180.02562 * 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 7 1.1788 -2.3291 0.6915 6 1 0.2660 -2.3914 0.2661 7 1 1.6448 -3.2212 0.6200 8 6 1.0355 -1.9638 2.1071 9 6 0.2215 -3.0147 2.8171 10 6 -1.0911 -2.7597 3.1564 11 6 -1.8415 -3.7259 3.8034 12 6 -1.2771 -4.9478 4.1237 13 6 0.0368 -5.2114 3.7942 14 6 0.7952 -4.2442 3.1372 15 8 3.2955 -3.5741 3.0357 16 8 2.6376 -5.7684 2.1405 17 6 2.2239 -1.7395 -1.4215 18 6 1.3714 -2.6067 -2.0325 19 6 1.5877 -3.0203 -3.3459 20 6 2.6572 -2.5685 -4.0558 21 6 3.5597 -1.6717 -3.4584 22 6 4.6749 -1.1831 -4.1596 23 6 5.5273 -0.3153 -3.5487 24 6 5.3117 0.0973 -2.2354 25 6 4.2421 -0.3552 -1.5253 26 6 3.3397 -1.2512 -2.1227 27 1 2.9251 -1.1750 0.5133 28 1 2.0216 -1.8965 2.5667 29 1 0.5321 -1.0001 2.1844 30 1 -1.5354 -1.8061 2.9124 31 1 -2.8702 -3.5238 4.0632 32 1 -1.8659 -5.6968 4.6323 33 1 0.4765 -6.1654 4.0451 34 1 2.9789 -2.8072 3.5325 35 1 1.8871 -6.3600 1.9930 36 1 0.5144 -2.9800 -1.4916 37 1 0.8955 -3.7089 -3.8074 38 1 2.8094 -2.8941 -5.0741 39 1 4.8550 -1.4947 -5.1779 40 1 6.3840 0.0585 -4.0897 41 1 6.0036 0.7862 -1.7739 42 1 4.0875 -0.0265 -0.5083 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300018376505.mol2 43 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 00:00:16 Heat of formation + Delta-G solvation = 125.451890 kcal Electronic energy + Delta-G solvation = -29560.632722 eV Core-core repulsion = 25401.936190 eV Total energy + Delta-G solvation = -4158.696532 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 324.142 amu Computer time = 2.83 seconds Orbital eigenvalues (eV) -42.93624 -41.26401 -40.41668 -38.91929 -37.47901 -35.35818 -34.82557 -33.61966 -33.53449 -33.10519 -31.99546 -31.43777 -30.68809 -28.44054 -27.36455 -24.48302 -24.07925 -23.96534 -23.08228 -22.50498 -21.29104 -19.77940 -19.03006 -18.67887 -18.16224 -17.61016 -17.29203 -16.98284 -16.86220 -16.23243 -16.19647 -15.97844 -15.91164 -15.54774 -15.49631 -15.31462 -14.96372 -14.72772 -14.63432 -14.42901 -14.30374 -14.22469 -13.86113 -13.52098 -13.37854 -12.98678 -12.71258 -12.46766 -12.06108 -11.86247 -11.79437 -11.61260 -11.19081 -10.72717 -10.68301 -10.66834 -10.55115 -10.36480 -10.16004 -9.71702 -8.92303 -7.01382 -2.96217 -0.72955 -0.63174 -0.35597 -0.08765 0.72897 0.94683 1.88561 2.04800 2.23515 2.38197 2.73503 2.75295 2.94443 3.09069 3.10992 3.32525 3.47695 3.52811 3.63507 3.72381 3.76020 3.82225 3.84385 3.86866 3.95748 4.03103 4.09074 4.17094 4.22826 4.30835 4.34273 4.45988 4.48762 4.63070 4.67521 4.85519 4.92929 4.98377 5.02161 5.08399 5.16329 5.23705 5.26383 5.49416 5.51101 5.72328 5.93580 6.04419 6.32226 7.61041 7.83229 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.686 6.686 2 C 0.496 3.504 3 O -0.688 6.688 4 C 0.031 3.969 5 N -0.467 5.467 6 H 0.437 0.563 7 H 0.432 0.568 8 C 0.036 3.964 9 C -0.127 4.127 10 C -0.041 4.041 11 C -0.088 4.088 12 C -0.038 4.038 13 C -0.109 4.109 14 C 0.215 3.785 15 O -0.642 6.642 16 O -0.609 6.609 17 C -0.108 4.108 18 C -0.111 4.111 19 C -0.117 4.117 20 C -0.098 4.098 21 C -0.071 4.071 22 C -0.113 4.113 23 C -0.121 4.121 24 C -0.123 4.123 25 C -0.124 4.124 26 C -0.057 4.057 27 H 0.140 0.860 28 H 0.144 0.856 29 H 0.148 0.852 30 H 0.188 0.812 31 H 0.191 0.809 32 H 0.201 0.799 33 H 0.183 0.817 34 H 0.324 0.676 35 H 0.337 0.663 36 H 0.155 0.845 37 H 0.164 0.836 38 H 0.157 0.843 39 H 0.156 0.844 40 H 0.148 0.852 41 H 0.136 0.864 42 H 0.122 0.878 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -11.182 -13.464 6.126 18.543 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 -0.602 6.602 2 C 0.329 3.671 3 O -0.601 6.601 4 C -0.076 4.076 5 N 0.038 4.962 6 H 0.274 0.726 7 H 0.267 0.733 8 C -0.086 4.086 9 C -0.128 4.128 10 C -0.059 4.059 11 C -0.105 4.105 12 C -0.056 4.056 13 C -0.127 4.127 14 C 0.200 3.800 15 O -0.468 6.468 16 O -0.435 6.435 17 C -0.109 4.109 18 C -0.129 4.129 19 C -0.135 4.135 20 C -0.116 4.116 21 C -0.071 4.071 22 C -0.131 4.131 23 C -0.138 4.138 24 C -0.141 4.141 25 C -0.142 4.142 26 C -0.058 4.058 27 H 0.158 0.842 28 H 0.161 0.839 29 H 0.166 0.834 30 H 0.205 0.795 31 H 0.208 0.792 32 H 0.218 0.782 33 H 0.200 0.800 34 H 0.159 0.841 35 H 0.171 0.829 36 H 0.172 0.828 37 H 0.181 0.819 38 H 0.174 0.826 39 H 0.173 0.827 40 H 0.166 0.834 41 H 0.153 0.847 42 H 0.139 0.861 Dipole moment (debyes) X Y Z Total from point charges -10.317 -12.940 5.962 17.591 hybrid contribution 0.909 0.010 -0.119 0.916 sum -9.408 -12.930 5.843 17.025 Atomic orbital electron populations 1.90770 1.16985 1.89658 1.62793 1.18167 0.86228 0.85867 0.76837 1.90859 1.74037 1.34036 1.61192 1.23179 0.99536 0.91878 0.93056 1.43810 1.20161 1.17378 1.14897 0.72634 0.73327 1.22709 1.06675 1.01125 0.78083 1.19942 0.94634 0.91465 1.06793 1.21885 0.87076 1.02490 0.94481 1.22278 1.03154 0.91570 0.93525 1.22086 0.89335 0.98790 0.95378 1.22154 0.92324 1.01569 0.96650 1.30012 0.53781 0.94155 1.02031 1.94240 1.32956 1.41037 1.78599 1.94193 1.25006 1.37661 1.86639 1.19167 0.97245 1.00592 0.93863 1.20938 0.98038 0.97122 0.96806 1.21167 0.98167 1.00434 0.93691 1.21516 0.93757 0.95165 1.01151 1.18439 0.97190 0.98565 0.92935 1.21413 0.93480 0.97318 1.00862 1.21244 1.00413 0.97422 0.94769 1.21198 0.97738 0.99724 0.95420 1.21263 0.94905 0.97102 1.00891 1.17953 0.95128 0.98168 0.94529 0.84237 0.83865 0.83421 0.79537 0.79164 0.78168 0.79955 0.84146 0.82867 0.82782 0.81873 0.82583 0.82654 0.83390 0.84650 0.86054 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 37. 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 -0.69 -14.30 16.46 19.05 0.31 -13.99 16 2 C 0.50 9.23 6.09 71.24 0.43 9.66 16 3 O -0.69 -21.41 17.22 19.03 0.33 -21.08 16 4 C 0.03 0.10 1.93 43.42 0.08 0.19 16 5 N -0.47 4.98 1.06 -503.39 -0.53 4.45 16 6 H 0.44 -6.47 6.41 -89.70 -0.58 -7.04 16 7 H 0.43 -6.01 8.34 -89.69 -0.75 -6.76 16 8 C 0.04 -0.44 4.92 85.56 0.42 -0.02 16 9 C -0.13 2.28 5.38 -19.65 -0.11 2.17 16 10 C -0.04 0.91 9.66 22.24 0.21 1.13 16 11 C -0.09 2.24 10.04 22.33 0.22 2.46 16 12 C -0.04 0.98 10.03 22.24 0.22 1.20 16 13 C -0.11 2.22 9.88 22.48 0.22 2.45 16 14 C 0.22 -3.17 8.81 22.82 0.20 -2.97 16 15 O -0.64 -4.95 16.77 -127.47 -2.14 -7.09 16 16 O -0.61 -3.82 17.89 -127.47 -2.28 -6.10 16 17 C -0.11 -0.61 4.96 -19.80 -0.10 -0.71 16 18 C -0.11 0.13 9.09 22.04 0.20 0.33 16 19 C -0.12 0.16 9.95 22.04 0.22 0.38 16 20 C -0.10 -0.19 9.77 22.33 0.22 0.02 16 21 C -0.07 -0.57 5.74 -21.30 -0.12 -0.69 16 22 C -0.11 -0.64 9.77 22.33 0.22 -0.42 16 23 C -0.12 -0.80 9.95 22.04 0.22 -0.58 16 24 C -0.12 -1.25 9.95 22.04 0.22 -1.03 16 25 C -0.12 -1.65 9.17 22.33 0.20 -1.45 16 26 C -0.06 -0.64 5.74 -21.30 -0.12 -0.76 16 27 H 0.14 0.55 6.65 -2.39 -0.02 0.53 16 28 H 0.14 -1.53 4.87 -2.39 -0.01 -1.54 16 29 H 0.15 -1.38 6.54 -2.39 -0.02 -1.40 16 30 H 0.19 -4.35 8.00 -2.91 -0.02 -4.37 16 31 H 0.19 -5.66 8.06 -2.91 -0.02 -5.68 16 32 H 0.20 -6.16 8.06 -2.91 -0.02 -6.19 16 33 H 0.18 -3.92 8.06 -2.91 -0.02 -3.94 16 34 H 0.32 -0.30 6.80 -74.05 -0.50 -0.80 16 35 H 0.34 -1.72 8.83 -74.06 -0.65 -2.38 16 36 H 0.15 -1.68 6.34 -2.91 -0.02 -1.70 16 37 H 0.16 -1.34 8.06 -2.91 -0.02 -1.37 16 38 H 0.16 -0.56 8.06 -2.91 -0.02 -0.58 16 39 H 0.16 -0.09 8.06 -2.91 -0.02 -0.11 16 40 H 0.15 0.16 8.06 -2.91 -0.02 0.13 16 41 H 0.14 0.91 8.06 -2.91 -0.02 0.89 16 42 H 0.12 1.79 5.82 -2.91 -0.02 1.77 16 Total: 0.00 -68.99 353.29 -4.00 -72.99 By element: Atomic # 1 Polarization: -37.77 SS G_CDS: -2.77 Total: -40.54 kcal Atomic # 6 Polarization: 8.28 SS G_CDS: 3.07 Total: 11.36 kcal Atomic # 7 Polarization: 4.98 SS G_CDS: -0.53 Total: 4.45 kcal Atomic # 8 Polarization: -44.48 SS G_CDS: -3.78 Total: -48.26 kcal Total: -68.99 -4.00 -72.99 kcal The number of atoms in the molecule is 42 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. REAL300018376505.mol2 43 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 198.444 kcal (2) G-P(sol) polarization free energy of solvation -68.988 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 129.456 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.004 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -72.992 kcal (6) G-S(sol) free energy of system = (1) + (5) 125.452 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.83 seconds