Wall clock time and date at job start Mon Jan 13 2020 18:00:27 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 1.21566 * 1 3 3 C 1.47715 * 119.99777 * 2 1 4 4 C 1.39289 * 120.10677 * 185.70304 * 3 2 1 5 5 C 1.39148 * 119.75488 * 180.02562 * 4 3 2 6 Xx 1.57004 * 120.01099 * 180.02562 * 5 4 3 7 6 O 1.42006 * 119.99698 * 0.02562 * 6 5 4 8 7 O 1.41997 * 119.99958 * 179.97438 * 6 5 4 9 8 C 1.39610 * 119.97356 * 359.97438 * 5 4 3 10 9 C 1.37896 * 120.22117 * 0.02562 * 9 5 4 11 10 C 1.38484 * 120.24017 * 359.71658 * 10 9 5 12 11 F 1.35100 * 119.98798 * 180.29972 * 11 10 9 13 12 N 1.34770 * 120.00125 * 179.97438 * 2 1 3 14 13 C 1.47432 * 125.64985 * 2.68811 * 13 2 1 15 14 C 1.54906 * 104.83105 * 155.91404 * 14 13 2 16 15 C 1.55155 * 101.58456 * 37.01228 * 15 14 13 17 16 C 1.47024 * 125.65153 * 182.74044 * 13 2 1 18 17 C 1.50702 * 109.88047 * 61.59627 * 17 13 2 19 18 N 1.32100 * 126.53496 * 29.38785 * 18 17 13 20 19 N 1.28946 * 107.63819 * 179.86951 * 19 18 17 21 20 N 1.28777 * 108.89288 * 0.40026 * 20 19 18 22 21 N 1.28942 * 108.89735 * 359.74744 * 21 20 19 23 22 H 1.08000 * 120.11869 * 359.97412 * 4 3 2 24 23 H 0.96700 * 113.99392 * 180.02562 * 7 6 5 25 24 H 0.96703 * 114.00040 * 180.02562 * 8 6 5 26 25 H 1.08000 * 119.89030 * 180.02562 * 9 5 4 27 26 H 1.08000 * 119.87845 * 180.02562 * 10 9 5 28 27 H 1.09008 * 110.36420 * 37.07767 * 14 13 2 29 28 H 1.08990 * 110.46120 * 274.80315 * 14 13 2 30 29 H 1.09002 * 111.00385 * 278.93217 * 15 14 13 31 30 H 1.08998 * 111.03446 * 155.10108 * 15 14 13 32 31 H 1.09000 * 110.72161 * 206.13308 * 16 15 14 33 32 H 1.08993 * 110.71944 * 82.86088 * 16 15 14 34 33 H 1.09006 * 110.00864 * 300.50565 * 17 13 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 1.2157 0.0000 0.0000 3 6 1.9542 1.2793 0.0000 4 6 3.3419 1.2849 -0.1197 5 6 4.0303 2.4942 -0.1184 6 8 6.3068 1.2854 -0.3779 7 8 6.2966 3.7418 -0.2527 8 6 3.3294 3.6956 0.0022 9 6 1.9556 3.6888 0.1207 10 6 1.2609 2.4908 0.1150 11 9 -0.0855 2.4904 0.2254 12 7 1.8895 -1.1671 0.0005 13 6 1.2828 -2.5097 -0.0551 14 6 2.3892 -3.4207 -0.6428 15 6 3.6640 -2.8230 0.0090 16 6 3.3514 -1.3125 0.0577 17 6 3.8754 -0.7218 1.3413 18 7 3.2321 -0.6468 2.4927 19 7 4.0179 -0.0793 3.3430 20 7 5.1276 0.2096 2.7570 21 7 5.0634 -0.1752 1.5280 22 1 3.8816 0.3541 -0.2125 23 1 7.2645 1.3946 -0.4551 24 1 7.2551 3.6491 -0.3410 25 1 3.8650 4.6334 0.0028 26 1 1.4189 4.6215 0.2133 27 1 0.4094 -2.5045 -0.7073 28 1 1.0069 -2.8448 0.9447 29 1 2.4291 -3.3359 -1.7288 30 1 2.2445 -4.4575 -0.3392 31 1 4.5403 -3.0158 -0.6099 32 1 3.8056 -3.2201 1.0141 33 1 3.8097 -0.8115 -0.7950 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300019672468.mol2 34 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 18:00:27 Heat of formation + Delta-G solvation = 133.997106 kcal Electronic energy + Delta-G solvation = -26785.272374 eV Core-core repulsion = 22612.805123 eV Total energy + Delta-G solvation = -4172.467251 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 293.106 amu Computer time = 1.03 seconds Orbital eigenvalues (eV) -50.43382 -43.60159 -41.83408 -40.02319 -38.75259 -34.36715 -33.18457 -33.01078 -32.64972 -32.46668 -32.00692 -31.57863 -29.30234 -26.53148 -24.43089 -24.31590 -22.97970 -22.46354 -22.08148 -20.63262 -18.94459 -18.66109 -18.08827 -17.69626 -17.14939 -16.73928 -16.65523 -15.96784 -15.67521 -15.56467 -15.33955 -15.30373 -15.00126 -14.81787 -14.28056 -14.23600 -14.13892 -14.02171 -13.61138 -13.09722 -12.51389 -12.28746 -12.18876 -11.70922 -11.41777 -11.36703 -11.18482 -11.07888 -10.97963 -10.68699 -10.55771 -10.52790 -10.05710 -9.98499 -9.78926 -6.36352 -3.04875 -1.14875 -0.79049 1.10950 1.49728 1.91134 2.17450 2.22953 2.38623 2.65383 2.80730 3.07964 3.09788 3.26783 3.56397 3.61899 3.67461 3.86311 4.07718 4.13018 4.16765 4.21999 4.43149 4.52353 4.71212 4.75757 4.80830 4.83360 4.97263 5.08185 5.21451 5.28290 5.67479 5.85069 6.09033 6.34900 6.41048 6.66949 6.71874 9.08823 Molecular weight = 293.11amu Principal moments of inertia in cm(-1) A = 0.012491 B = 0.010062 C = 0.007037 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2241.032569 B = 2782.185004 C = 3977.779102 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.543 6.543 2 C 0.586 3.414 3 C -0.146 4.146 4 C -0.098 4.098 5 C 0.283 3.717 6 O -0.591 6.591 7 O -0.777 6.777 8 C -0.042 4.042 9 C -0.089 4.089 10 C 0.169 3.831 11 F -0.094 7.094 12 N -0.589 5.589 13 C 0.100 3.900 14 C -0.109 4.109 15 C -0.115 4.115 16 C 0.221 3.779 17 C 0.028 3.972 18 N -0.385 5.385 19 N -0.225 5.225 20 N -0.215 5.215 21 N -0.351 5.351 22 H 0.216 0.784 23 H 0.337 0.663 24 H 0.323 0.677 25 H 0.206 0.794 26 H 0.244 0.756 27 H 0.099 0.901 28 H 0.062 0.938 29 H 0.106 0.894 30 H 0.117 0.883 31 H 0.109 0.891 32 H 0.058 0.942 33 H 0.104 0.896 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.479 -0.274 -11.715 14.464 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 -0.422 6.422 2 C 0.375 3.625 3 C -0.150 4.150 4 C -0.115 4.115 5 C 0.273 3.727 6 O -0.421 6.421 7 O -0.606 6.606 8 C -0.060 4.060 9 C -0.107 4.107 10 C 0.148 3.852 11 F -0.072 7.072 12 N -0.320 5.320 13 C -0.021 4.021 14 C -0.147 4.147 15 C -0.154 4.154 16 C 0.114 3.886 17 C -0.254 4.254 18 N -0.250 5.250 19 N -0.216 5.216 20 N -0.207 5.207 21 N -0.216 5.216 22 H 0.231 0.769 23 H 0.172 0.828 24 H 0.157 0.843 25 H 0.223 0.777 26 H 0.260 0.740 27 H 0.117 0.883 28 H 0.081 0.919 29 H 0.124 0.876 30 H 0.135 0.865 31 H 0.127 0.873 32 H 0.077 0.923 33 H 0.121 0.879 Dipole moment (debyes) X Y Z Total from point charges -10.347 0.174 -10.615 14.825 hybrid contribution 2.414 -0.324 -0.125 2.438 sum -7.934 -0.150 -10.741 13.354 Atomic orbital electron populations 1.90802 1.12577 1.86757 1.52112 1.17196 0.86090 0.82464 0.76753 1.19893 0.88879 0.95715 1.10533 1.23272 0.91132 1.03178 0.93900 1.28463 0.40072 0.94235 1.09946 1.93631 1.23735 1.25170 1.99523 1.93488 1.22500 1.45245 1.99330 1.21954 0.91069 0.98776 0.94171 1.21597 0.88096 0.99464 1.01497 1.18156 0.78699 0.92763 0.95535 1.91664 1.26730 1.97063 1.91704 1.48282 1.06857 1.06647 1.70194 1.22566 0.98171 0.79405 1.01915 1.22850 0.90350 0.99786 1.01710 1.22684 1.00997 0.89456 1.02292 1.20114 0.79706 0.98984 0.89799 1.26044 0.92951 1.08791 0.97656 1.74612 1.29731 1.20457 1.00190 1.77995 0.99516 1.17576 1.26532 1.78035 1.19071 1.22598 1.00959 1.74981 1.19499 1.15968 1.11166 0.76863 0.82808 0.84336 0.77702 0.73998 0.88289 0.91917 0.87572 0.86462 0.87283 0.92277 0.87869 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 22. 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 -0.54 -22.03 15.63 -3.92 -0.06 -22.09 16 2 C 0.59 22.36 7.63 86.75 0.66 23.02 16 3 C -0.15 -5.23 5.72 -20.08 -0.11 -5.35 16 4 C -0.10 -3.82 6.46 22.74 0.15 -3.67 16 5 C 0.28 10.87 9.79 22.82 0.22 11.10 16 6 O -0.59 -28.75 15.47 -127.47 -1.97 -30.72 16 7 O -0.78 -37.26 17.23 -127.47 -2.20 -39.46 16 8 C -0.04 -1.12 9.74 22.52 0.22 -0.90 16 9 C -0.09 -1.79 10.00 22.25 0.22 -1.57 16 10 C 0.17 4.86 7.29 22.77 0.17 5.02 16 11 F -0.09 -2.76 15.55 44.97 0.70 -2.06 16 12 N -0.59 -20.61 2.96 -804.77 -2.39 -23.00 16 13 C 0.10 2.69 6.90 86.85 0.60 3.29 16 14 C -0.11 -2.13 7.08 31.98 0.23 -1.90 16 15 C -0.12 -3.28 6.47 31.78 0.21 -3.08 16 16 C 0.22 8.12 2.67 44.59 0.12 8.24 16 17 C 0.03 1.38 4.09 138.59 0.57 1.94 16 18 N -0.39 -21.38 12.30 -51.29 -0.63 -22.01 16 19 N -0.22 -13.68 13.47 37.02 0.50 -13.18 16 20 N -0.21 -13.15 13.47 37.02 0.50 -12.65 16 21 N -0.35 -19.43 9.50 -51.29 -0.49 -19.92 16 22 H 0.22 9.11 1.48 -6.53 -0.01 9.10 16 23 H 0.34 14.46 8.90 -74.06 -0.66 13.80 16 24 H 0.32 14.04 8.90 -74.06 -0.66 13.38 16 25 H 0.21 4.61 7.76 -2.91 -0.02 4.59 16 26 H 0.24 1.95 8.06 -2.91 -0.02 1.93 16 27 H 0.10 2.33 8.07 -2.38 -0.02 2.31 16 28 H 0.06 1.85 8.14 -2.39 -0.02 1.83 16 29 H 0.11 1.55 8.14 -2.39 -0.02 1.53 16 30 H 0.12 1.67 8.14 -2.39 -0.02 1.65 16 31 H 0.11 2.63 8.14 -2.39 -0.02 2.61 16 32 H 0.06 1.98 7.84 -2.39 -0.02 1.96 16 33 H 0.10 3.67 6.05 -2.38 -0.01 3.65 16 Total: -1.00 -86.29 289.05 -4.30 -90.59 By element: Atomic # 1 Polarization: 59.85 SS G_CDS: -1.50 Total: 58.34 kcal Atomic # 6 Polarization: 32.91 SS G_CDS: 3.24 Total: 36.15 kcal Atomic # 7 Polarization: -88.25 SS G_CDS: -2.51 Total: -90.76 kcal Atomic # 8 Polarization: -88.03 SS G_CDS: -4.23 Total: -92.26 kcal Atomic # 9 Polarization: -2.76 SS G_CDS: 0.70 Total: -2.06 kcal Total: -86.29 -4.30 -90.59 kcal The number of atoms in the molecule is 33 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. REAL300019672468.mol2 34 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 224.584 kcal (2) G-P(sol) polarization free energy of solvation -86.287 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 138.296 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.299 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -90.587 kcal (6) G-S(sol) free energy of system = (1) + (5) 133.997 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.03 seconds