Wall clock time and date at job start Mon Jan 13 2020 22:35:23 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 1.21926 * 1 3 3 O 1.21916 * 120.00515 * 2 1 4 4 C 1.50702 * 119.99513 * 179.97438 * 2 1 3 5 5 C 1.54416 * 129.01252 * 150.00172 * 4 2 1 6 6 C 1.54414 * 78.89093 * 180.64530 * 5 4 2 7 7 C 1.50706 * 129.00785 * 180.64427 * 6 5 4 8 8 O 1.21279 * 120.00072 * 359.97438 * 7 6 5 9 9 N 1.34777 * 119.99762 * 179.97438 * 7 6 5 10 10 C 1.46881 * 120.47118 * 359.72628 * 9 7 6 11 11 C 1.52887 * 109.00763 * 235.45111 * 10 9 7 12 12 C 1.52760 * 109.15856 * 307.68297 * 11 10 9 13 13 C 1.53390 * 113.52993 * 188.80316 * 12 11 10 14 14 C 1.53859 * 86.97811 * 89.33613 * 13 12 11 15 15 C 1.52999 * 113.59955 * 139.72397 * 14 13 12 16 Xx 1.56997 * 109.47210 * 87.44341 * 15 14 13 17 16 O 1.41993 * 119.99853 * 359.97438 * 16 15 14 18 17 O 1.42000 * 120.00112 * 180.02562 * 16 15 14 19 18 C 1.53422 * 113.48370 * 286.64751 * 12 11 10 20 19 C 1.52765 * 113.00229 * 57.65870 * 12 11 10 21 20 C 1.46874 * 120.47275 * 179.97438 * 9 7 6 22 21 C 1.54886 * 84.49582 * 43.15686 * 6 5 4 23 22 C 1.54888 * 129.95245 * 271.16784 * 4 2 1 24 23 H 1.08996 * 114.93043 * 68.15430 * 5 4 2 25 24 H 1.09002 * 114.92735 * 293.13269 * 5 4 2 26 25 H 1.09002 * 109.58624 * 355.27429 * 10 9 7 27 26 H 1.09003 * 109.59272 * 115.70279 * 10 9 7 28 27 H 1.08996 * 109.60199 * 187.72291 * 11 10 9 29 28 H 1.08995 * 109.40407 * 67.52930 * 11 10 9 30 29 H 1.09002 * 113.63278 * 203.85975 * 13 12 11 31 30 H 1.09003 * 113.62913 * 334.81862 * 13 12 11 32 31 H 1.08994 * 113.68250 * 270.58178 * 14 13 12 33 32 H 1.09001 * 109.46709 * 207.43948 * 15 14 13 34 33 H 1.09001 * 109.47702 * 327.43417 * 15 14 13 35 34 H 0.96708 * 114.00160 * 180.02562 * 17 16 15 36 35 H 0.96697 * 113.99979 * 179.97438 * 18 16 15 37 36 H 1.09000 * 113.63323 * 25.13474 * 19 12 11 38 37 H 1.08996 * 113.63565 * 156.09625 * 19 12 11 39 38 H 1.09001 * 109.53052 * 182.32678 * 20 12 11 40 39 H 1.09004 * 109.52890 * 62.10013 * 20 12 11 41 40 H 1.08996 * 109.59359 * 244.29504 * 21 9 7 42 41 H 1.08999 * 109.58911 * 4.72534 * 21 9 7 43 42 H 1.08993 * 114.98527 * 69.39129 * 22 6 5 44 43 H 1.09000 * 114.97551 * 204.57098 * 22 6 5 45 44 H 1.09005 * 116.12214 * 67.76300 * 23 4 2 46 45 H 1.08995 * 113.83885 * 292.60108 * 23 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 1.0558 0.0000 4 6 1.9727 -1.3052 0.0006 5 6 3.3585 -1.6278 -0.5992 6 6 2.9573 -3.0022 -0.0209 7 6 3.7278 -4.2974 -0.0316 8 8 4.8238 -4.3467 -0.5485 9 7 3.1988 -5.4008 0.5333 10 6 1.8749 -5.3513 1.1675 11 6 1.9954 -5.8416 2.6106 12 6 2.6940 -7.2001 2.6218 13 6 2.6785 -7.8854 3.9940 14 6 1.3428 -8.5210 3.5707 15 6 1.1982 -9.9834 3.9967 16 8 0.2852 -8.8509 6.1401 17 8 0.3707 -11.3077 6.0637 18 6 1.8095 -8.3467 2.1151 19 6 4.0765 -7.1657 1.9728 20 6 3.9404 -6.6686 0.5283 21 6 1.5690 -2.6867 -0.6309 22 6 2.4489 -2.1782 1.1881 23 1 4.1989 -1.1465 -0.0991 24 1 3.4098 -1.5843 -1.6871 25 1 1.5049 -4.3260 1.1613 26 1 1.1842 -5.9945 0.6223 27 1 1.0017 -5.9393 3.0477 28 1 2.5803 -5.1262 3.1885 29 1 3.4826 -8.6084 4.1305 30 1 2.5864 -7.1902 4.8285 31 1 0.4710 -7.9181 3.8248 32 1 0.5328 -10.4993 3.3045 33 1 2.1767 -10.4635 3.9860 34 1 -0.0782 -8.9922 7.0251 35 1 0.0003 -11.2471 6.9548 36 1 1.0186 -8.0224 1.4387 37 1 2.3734 -9.1972 1.7322 38 1 4.5048 -8.1680 1.9744 39 1 4.7246 -6.4903 2.5314 40 1 3.3984 -7.4067 -0.0628 41 1 4.9307 -6.5111 0.1012 42 1 1.5320 -2.6957 -1.7202 43 1 0.7311 -3.1980 -0.1571 44 1 1.6660 -2.6579 1.7754 45 1 3.2302 -1.7144 1.7902 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300009850823.mol2 46 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 22:35:23 Heat of formation + Delta-G solvation = -4.411574 kcal Electronic energy + Delta-G solvation = -28613.573663 eV Core-core repulsion = 24446.963362 eV Total energy + Delta-G solvation = -4166.610302 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.181 amu Computer time = 1.95 seconds Orbital eigenvalues (eV) -43.28914 -41.77566 -40.05138 -39.00549 -37.19136 -34.97328 -33.02818 -32.69658 -32.25191 -32.16378 -29.04791 -27.29985 -26.92837 -26.90560 -26.76855 -24.75329 -24.41538 -22.77735 -21.32211 -20.20107 -19.05785 -18.74999 -17.83616 -17.37702 -16.71903 -16.28662 -15.93596 -15.90493 -15.77085 -15.70977 -15.58759 -15.37393 -15.26132 -15.09914 -14.82666 -14.73720 -14.26153 -14.15780 -13.91762 -13.45001 -13.18018 -12.98663 -12.46073 -12.41098 -12.33601 -12.29320 -12.26607 -12.13631 -11.59728 -11.34289 -11.27207 -11.20619 -11.09845 -11.03474 -10.92993 -10.80420 -10.47826 -10.37829 -9.89755 -9.67192 -9.66147 -6.30645 -1.81759 1.28028 1.83607 2.63781 2.88228 2.99500 3.13425 3.21510 3.32746 3.36005 3.39616 3.45892 3.52453 3.55242 3.73205 3.85356 3.98779 3.98997 4.10304 4.23840 4.28550 4.40065 4.43169 4.46758 4.49384 4.52109 4.62884 4.67583 4.69341 4.75039 4.81018 4.83776 4.85745 4.86660 4.93271 5.02693 5.06799 5.13597 5.14437 5.23572 5.36658 5.39901 5.59602 6.22048 6.60968 6.80108 7.03384 7.87729 8.27744 Molecular weight = 309.18amu Principal moments of inertia in cm(-1) A = 0.018965 B = 0.003387 C = 0.003013 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1476.015851 B = 8265.300544 C = 9291.894612 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.722 6.722 2 C 0.525 3.475 3 O -0.730 6.730 4 C -0.208 4.208 5 C -0.087 4.087 6 C -0.139 4.139 7 C 0.582 3.418 8 O -0.572 6.572 9 N -0.594 5.594 10 C 0.092 3.908 11 C -0.116 4.116 12 C -0.076 4.076 13 C -0.126 4.126 14 C -0.170 4.170 15 C 0.400 3.600 16 O -0.747 6.747 17 O -0.804 6.804 18 C -0.074 4.074 19 C -0.109 4.109 20 C 0.105 3.895 21 C -0.071 4.071 22 C -0.071 4.071 23 H 0.063 0.937 24 H 0.069 0.931 25 H 0.079 0.921 26 H 0.104 0.896 27 H 0.091 0.909 28 H 0.055 0.945 29 H 0.118 0.882 30 H 0.054 0.946 31 H 0.124 0.876 32 H 0.183 0.817 33 H 0.182 0.818 34 H 0.324 0.676 35 H 0.322 0.678 36 H 0.111 0.889 37 H 0.143 0.857 38 H 0.117 0.883 39 H 0.051 0.949 40 H 0.103 0.897 41 H 0.073 0.927 42 H 0.074 0.926 43 H 0.101 0.899 44 H 0.102 0.898 45 H 0.068 0.932 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.545 -30.228 2.158 30.808 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 -0.640 6.640 2 C 0.363 3.637 3 O -0.648 6.648 4 C -0.210 4.210 5 C -0.125 4.125 6 C -0.142 4.142 7 C 0.369 3.631 8 O -0.451 6.451 9 N -0.325 5.325 10 C -0.029 4.029 11 C -0.154 4.154 12 C -0.076 4.076 13 C -0.163 4.163 14 C -0.188 4.188 15 C 0.362 3.638 16 O -0.579 6.579 17 O -0.636 6.636 18 C -0.110 4.110 19 C -0.147 4.147 20 C -0.016 4.016 21 C -0.109 4.109 22 C -0.108 4.108 23 H 0.082 0.918 24 H 0.088 0.912 25 H 0.097 0.903 26 H 0.122 0.878 27 H 0.110 0.890 28 H 0.074 0.926 29 H 0.136 0.864 30 H 0.073 0.927 31 H 0.142 0.858 32 H 0.201 0.799 33 H 0.199 0.801 34 H 0.157 0.843 35 H 0.155 0.845 36 H 0.130 0.870 37 H 0.161 0.839 38 H 0.136 0.864 39 H 0.069 0.931 40 H 0.121 0.879 41 H 0.091 0.909 42 H 0.093 0.907 43 H 0.119 0.881 44 H 0.120 0.880 45 H 0.087 0.913 Dipole moment (debyes) X Y Z Total from point charges 6.526 -29.866 0.419 30.574 hybrid contribution -0.654 1.012 1.958 2.300 sum 5.872 -28.854 2.377 29.541 Atomic orbital electron populations 1.90574 1.19229 1.91182 1.63017 1.17556 0.85305 0.85946 0.74845 1.90587 1.74685 1.36361 1.63217 1.25712 0.97941 0.96719 1.00618 1.23627 0.95910 0.93040 0.99939 1.23740 0.97664 0.92900 0.99863 1.18582 0.84086 0.83101 0.77299 1.90653 1.21887 1.85265 1.47344 1.47972 1.19759 1.09260 1.55525 1.22115 0.83185 1.03843 0.93795 1.21672 1.01969 0.96140 0.95586 1.21394 0.95679 0.93916 0.96630 1.23278 0.95974 1.00452 0.96582 1.24068 1.01877 0.94621 0.98251 1.33018 0.97681 0.99448 0.33666 1.93410 1.88722 1.41501 1.34290 1.93357 1.88512 1.48196 1.33511 1.23413 0.99890 0.99200 0.88545 1.21873 0.95526 1.03495 0.93808 1.21900 0.97598 0.83644 0.98436 1.24361 0.93761 0.92619 1.00118 1.23939 0.99394 0.93677 0.93803 0.91798 0.91242 0.90258 0.87782 0.89042 0.92630 0.86402 0.92674 0.85829 0.79934 0.80059 0.84272 0.84519 0.87047 0.83886 0.86433 0.93063 0.87882 0.90862 0.90737 0.88062 0.88026 0.91312 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 -51.94 18.00 19.03 0.34 -51.60 16 2 C 0.53 35.14 8.17 71.24 0.58 35.73 16 3 O -0.73 -54.14 18.00 19.07 0.34 -53.80 16 4 C -0.21 -10.23 3.58 -62.86 -0.22 -10.45 16 5 C -0.09 -3.77 7.78 30.61 0.24 -3.53 16 6 C -0.14 -4.72 2.45 -63.69 -0.16 -4.87 16 7 C 0.58 17.18 7.80 87.66 0.68 17.86 16 8 O -0.57 -20.68 16.49 -3.03 -0.05 -20.73 16 9 N -0.59 -11.00 2.95 -819.40 -2.42 -13.42 16 10 C 0.09 1.29 6.10 86.27 0.53 1.81 16 11 C -0.12 -1.23 5.18 30.48 0.16 -1.08 16 12 C -0.08 -0.29 0.76 -52.07 -0.04 -0.33 16 13 C -0.13 -0.55 6.78 31.01 0.21 -0.34 16 14 C -0.17 -0.19 2.96 -10.22 -0.03 -0.22 16 15 C 0.40 -0.07 9.53 71.98 0.69 0.62 16 16 O -0.75 -21.59 16.53 -127.47 -2.11 -23.70 16 17 O -0.80 -24.69 17.78 -127.47 -2.27 -26.96 16 18 C -0.07 0.35 6.41 31.02 0.20 0.55 16 19 C -0.11 -0.60 5.25 30.64 0.16 -0.44 16 20 C 0.11 1.17 6.30 86.43 0.54 1.71 16 21 C -0.07 -2.61 7.54 31.90 0.24 -2.37 16 22 C -0.07 -2.65 7.38 31.08 0.23 -2.42 16 23 H 0.06 2.81 7.94 -2.39 -0.02 2.79 16 24 H 0.07 2.94 7.91 -2.39 -0.02 2.92 16 25 H 0.08 1.55 2.78 -2.39 -0.01 1.54 16 26 H 0.10 0.82 7.41 -2.39 -0.02 0.80 16 27 H 0.09 0.86 7.31 -2.39 -0.02 0.84 16 28 H 0.05 0.87 8.14 -2.39 -0.02 0.85 16 29 H 0.12 -0.06 7.85 -2.39 -0.02 -0.08 16 30 H 0.05 0.67 8.09 -2.39 -0.02 0.65 16 31 H 0.12 0.92 7.19 -2.39 -0.02 0.90 16 32 H 0.18 -1.66 8.14 -2.39 -0.02 -1.67 16 33 H 0.18 -1.62 7.84 -2.39 -0.02 -1.64 16 34 H 0.32 9.15 8.90 -74.05 -0.66 8.49 16 35 H 0.32 9.45 8.90 -74.06 -0.66 8.79 16 36 H 0.11 -0.60 7.33 -2.39 -0.02 -0.62 16 37 H 0.14 -1.79 8.03 -2.39 -0.02 -1.81 16 38 H 0.12 -0.19 8.12 -2.39 -0.02 -0.21 16 39 H 0.05 0.58 8.14 -2.39 -0.02 0.56 16 40 H 0.10 0.48 8.05 -2.39 -0.02 0.46 16 41 H 0.07 1.22 6.98 -2.39 -0.02 1.20 16 42 H 0.07 2.68 7.91 -2.39 -0.02 2.66 16 43 H 0.10 3.16 6.78 -2.39 -0.02 3.14 16 44 H 0.10 3.23 6.49 -2.38 -0.02 3.21 16 45 H 0.07 2.60 7.93 -2.39 -0.02 2.58 16 Total: -1.00 -117.78 357.89 -3.84 -121.62 By element: Atomic # 1 Polarization: 38.06 SS G_CDS: -1.69 Total: 36.37 kcal Atomic # 6 Polarization: 28.21 SS G_CDS: 4.01 Total: 32.22 kcal Atomic # 7 Polarization: -11.00 SS G_CDS: -2.42 Total: -13.42 kcal Atomic # 8 Polarization: -173.05 SS G_CDS: -3.74 Total: -176.79 kcal Total: -117.78 -3.84 -121.62 kcal The number of atoms in the molecule is 45 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. REAL300009850823.mol2 46 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 117.206 kcal (2) G-P(sol) polarization free energy of solvation -117.781 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -0.574 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.837 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -121.618 kcal (6) G-S(sol) free energy of system = (1) + (5) -4.412 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.95 seconds