Wall clock time and date at job start Mon Jan 13 2020 21:46:07 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 1.21930 * 1 3 3 O 1.21924 * 120.00059 * 2 1 4 4 C 1.50704 * 119.99750 * 180.02562 * 2 1 3 5 5 C 1.50700 * 112.85205 * 9.66949 * 4 2 1 6 6 O 1.21280 * 119.99548 * 230.33496 * 5 4 2 7 7 N 1.34770 * 119.99895 * 50.32705 * 5 4 2 8 8 C 1.39671 * 119.99709 * 185.29069 * 7 5 4 9 9 C 1.37854 * 119.64925 * 213.72529 * 8 7 5 10 10 C 1.40278 * 119.56691 * 180.02562 * 9 8 7 11 11 C 1.40766 * 120.97249 * 180.02562 * 10 9 8 12 12 C 1.35731 * 119.99860 * 180.02562 * 11 10 9 13 13 C 1.40471 * 120.84111 * 359.97438 * 12 11 10 14 Xx 1.56995 * 119.71589 * 180.02562 * 13 12 11 15 14 O 1.42006 * 119.99751 * 179.97438 * 14 13 12 16 15 O 1.41995 * 120.00357 * 359.97438 * 14 13 12 17 16 C 1.38436 * 120.56183 * 0.02562 * 13 12 11 18 17 C 1.40176 * 119.50089 * 359.97438 * 17 13 12 19 18 C 1.40761 * 120.98571 * 179.72858 * 18 17 13 20 19 C 1.35871 * 119.89888 * 179.74535 * 19 18 17 21 20 C 1.53777 * 113.61000 * 140.86502 * 4 2 1 22 21 C 1.53949 * 87.02204 * 89.22602 * 21 4 2 23 22 C 1.53775 * 113.61026 * 238.46908 * 4 2 1 24 23 H 0.97001 * 120.00165 * 5.29838 * 7 5 4 25 24 H 1.08000 * 120.21488 * 0.02562 * 9 8 7 26 25 H 1.07997 * 120.00070 * 359.97438 * 11 10 9 27 26 H 1.07995 * 119.57769 * 179.97438 * 12 11 10 28 27 H 0.96697 * 113.99664 * 180.02562 * 15 14 13 29 28 H 0.96703 * 114.00460 * 180.02562 * 16 14 13 30 29 H 1.07996 * 120.24661 * 179.97438 * 17 13 12 31 30 H 1.07997 * 120.04818 * 0.02562 * 19 18 17 32 31 H 1.08001 * 119.55262 * 180.25132 * 20 19 18 33 32 H 1.08997 * 113.61429 * 203.74584 * 21 4 2 34 33 H 1.09000 * 113.62100 * 334.65069 * 21 4 2 35 34 H 1.08999 * 113.54030 * 270.80828 * 22 21 4 36 35 H 1.09001 * 113.67016 * 139.93034 * 22 21 4 37 36 H 1.08993 * 113.62025 * 25.35159 * 23 4 2 38 37 H 1.09006 * 113.61348 * 156.25335 * 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 1.0559 0.0000 4 6 1.9728 -1.3052 -0.0006 5 6 1.0798 -2.4964 -0.2344 6 8 1.1340 -3.4506 0.5122 7 7 0.2208 -2.5011 -1.2729 8 6 -0.6836 -3.5543 -1.4263 9 6 -1.0400 -3.9683 -2.6920 10 6 -1.9488 -5.0260 -2.8440 11 6 -2.3329 -5.4730 -4.1224 12 6 -3.2142 -6.4977 -4.2466 13 6 -3.7535 -7.1253 -3.1114 14 8 -5.3189 -8.9477 -2.1423 15 8 -5.1417 -8.7400 -4.5866 16 6 -3.3960 -6.7091 -1.8404 17 6 -2.4872 -5.6525 -1.6902 18 6 -2.1063 -5.2004 -0.4127 19 6 -1.2198 -4.1777 -0.2927 20 6 3.2272 -1.2917 -0.8899 21 6 3.9983 -0.7882 0.3437 22 6 2.9188 -1.4707 1.2003 23 1 0.2307 -1.7731 -1.9138 24 1 -0.6221 -3.4815 -3.5608 25 1 -1.9269 -5.0000 -5.0043 26 1 -3.5044 -6.8349 -5.2306 27 1 -5.9342 -9.6642 -2.3496 28 1 -5.7722 -9.4732 -4.5930 29 1 -3.8141 -7.1950 -0.9712 30 1 -2.5146 -5.6686 0.4706 31 1 -0.9283 -3.8380 0.6902 32 1 3.5364 -2.2822 -1.2237 33 1 3.1792 -0.5662 -1.7019 34 1 4.0082 0.2977 0.4376 35 1 4.9877 -1.2324 0.4527 36 1 2.6222 -0.8895 2.0734 37 1 3.1436 -2.5103 1.4391 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300009850682.mol2 38 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 21:46:07 Heat of formation + Delta-G solvation = -22.261589 kcal Electronic energy + Delta-G solvation = -25512.878181 eV Core-core repulsion = 21454.739759 eV Total energy + Delta-G solvation = -4058.138422 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 301.118 amu Computer time = 1.04 seconds Orbital eigenvalues (eV) -42.35238 -41.57442 -39.87337 -38.19232 -37.41545 -35.55162 -34.84098 -33.95265 -33.14013 -32.57285 -31.35624 -30.12834 -27.94039 -26.66777 -24.88768 -24.16087 -23.43516 -22.38954 -21.99919 -19.68503 -19.13632 -18.41868 -18.02438 -17.39299 -16.89992 -16.73961 -16.10154 -15.98769 -15.74678 -15.61504 -15.51048 -15.15259 -15.10041 -15.06856 -14.81016 -14.72050 -14.38590 -13.95826 -13.51705 -13.33194 -13.18137 -12.79761 -12.44351 -12.25959 -11.99161 -11.67288 -11.36733 -11.33175 -11.21032 -11.17111 -10.77247 -10.32232 -10.24864 -10.19149 -9.78019 -9.55616 -9.07542 -6.57552 -2.88116 -1.10625 -0.65949 0.49918 1.16964 1.63058 2.01051 2.62012 2.81192 2.87946 3.09693 3.27055 3.40893 3.53533 3.62823 3.66364 3.81621 3.84754 3.93962 4.00871 4.13237 4.23703 4.35469 4.45822 4.57352 4.62868 4.66344 4.72618 4.76583 4.83741 4.95802 4.99323 5.00417 5.10566 5.12754 5.19128 5.23130 5.56689 5.65070 6.23060 6.42736 6.61052 6.96975 7.94537 8.28541 Molecular weight = 301.12amu Principal moments of inertia in cm(-1) A = 0.032317 B = 0.003195 C = 0.003128 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 866.199891 B = 8761.882471 C = 8948.572737 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.717 6.717 2 C 0.506 3.494 3 O -0.708 6.708 4 C -0.188 4.188 5 C 0.557 3.443 6 O -0.552 6.552 7 N -0.654 5.654 8 C 0.171 3.829 9 C -0.127 4.127 10 C -0.028 4.028 11 C -0.013 4.013 12 C -0.113 4.113 13 C 0.320 3.680 14 O -0.753 6.753 15 O -0.732 6.732 16 C -0.071 4.071 17 C -0.038 4.038 18 C -0.066 4.066 19 C -0.116 4.116 20 C -0.094 4.094 21 C -0.120 4.120 22 C -0.102 4.102 23 H 0.421 0.579 24 H 0.181 0.819 25 H 0.225 0.775 26 H 0.186 0.814 27 H 0.331 0.669 28 H 0.334 0.666 29 H 0.180 0.820 30 H 0.165 0.835 31 H 0.121 0.879 32 H 0.106 0.894 33 H 0.069 0.931 34 H 0.071 0.929 35 H 0.101 0.899 36 H 0.044 0.956 37 H 0.103 0.897 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.179 -10.071 -9.014 13.567 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 -0.635 6.635 2 C 0.343 3.657 3 O -0.625 6.625 4 C -0.193 4.193 5 C 0.347 3.653 6 O -0.430 6.430 7 N -0.296 5.296 8 C 0.075 3.925 9 C -0.147 4.147 10 C -0.029 4.029 11 C -0.030 4.030 12 C -0.130 4.130 13 C 0.314 3.686 14 O -0.584 6.584 15 O -0.563 6.563 16 C -0.088 4.088 17 C -0.039 4.039 18 C -0.084 4.084 19 C -0.136 4.136 20 C -0.132 4.132 21 C -0.158 4.158 22 C -0.140 4.140 23 H 0.259 0.741 24 H 0.199 0.801 25 H 0.241 0.759 26 H 0.203 0.797 27 H 0.166 0.834 28 H 0.168 0.832 29 H 0.197 0.803 30 H 0.182 0.818 31 H 0.139 0.861 32 H 0.124 0.876 33 H 0.088 0.912 34 H 0.089 0.911 35 H 0.119 0.881 36 H 0.063 0.937 37 H 0.121 0.879 Dipole moment (debyes) X Y Z Total from point charges 2.074 -9.125 -8.264 12.484 hybrid contribution -1.938 -1.416 0.209 2.409 sum 0.137 -10.541 -8.055 13.267 Atomic orbital electron populations 1.90649 1.18902 1.90899 1.63018 1.18055 0.85704 0.86381 0.75602 1.90617 1.74138 1.35144 1.62573 1.23548 0.96524 0.95791 1.03438 1.20411 0.79184 0.86919 0.78797 1.90572 1.69589 1.36605 1.46223 1.43463 1.33728 1.23445 1.28924 1.18302 0.90167 0.89085 0.94919 1.21126 1.00078 0.97382 0.96158 1.18271 0.96098 0.95399 0.93104 1.21489 0.92123 0.91093 0.98297 1.21365 0.96947 0.94922 0.99783 1.28588 0.78480 0.66842 0.94720 1.93463 1.67767 1.56287 1.40899 1.93457 1.67221 1.55690 1.39944 1.21745 0.95464 0.94614 0.96966 1.17573 0.97061 0.94193 0.95044 1.21003 0.95594 0.95290 0.96543 1.21034 0.96232 0.97279 0.99025 1.22683 0.91514 1.02166 0.96822 1.22708 0.97724 1.00669 0.94655 1.22633 0.95060 1.01614 0.94660 0.74110 0.80123 0.75884 0.79660 0.83407 0.83153 0.80311 0.81767 0.86124 0.87559 0.91228 0.91078 0.88091 0.93737 0.87893 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -44.79 16.57 19.02 0.32 -44.48 16 2 C 0.51 28.93 7.00 71.24 0.50 29.43 16 3 O -0.71 -44.65 16.15 19.04 0.31 -44.34 16 4 C -0.19 -8.13 1.21 -53.15 -0.06 -8.19 16 5 C 0.56 22.23 6.23 87.66 0.55 22.78 16 6 O -0.55 -22.82 13.58 -3.03 -0.04 -22.86 16 7 N -0.65 -21.73 4.71 -303.58 -1.43 -23.16 16 8 C 0.17 4.60 6.25 38.24 0.24 4.84 16 9 C -0.13 -2.13 9.69 22.68 0.22 -1.91 16 10 C -0.03 -0.40 5.74 -21.26 -0.12 -0.53 16 11 C -0.01 -0.11 9.73 22.31 0.22 0.11 16 12 C -0.11 -1.52 9.65 22.23 0.21 -1.31 16 13 C 0.32 7.00 9.78 22.86 0.22 7.22 16 14 O -0.75 -28.64 17.19 -127.47 -2.19 -30.83 16 15 O -0.73 -26.34 17.20 -127.47 -2.19 -28.53 16 16 C -0.07 -1.34 9.49 22.79 0.22 -1.12 16 17 C -0.04 -0.68 5.74 -21.28 -0.12 -0.80 16 18 C -0.07 -1.36 9.74 22.34 0.22 -1.14 16 19 C -0.12 -3.24 8.55 22.16 0.19 -3.05 16 20 C -0.09 -3.23 7.07 31.18 0.22 -3.01 16 21 C -0.12 -4.16 7.64 31.18 0.24 -3.92 16 22 C -0.10 -3.99 6.97 31.12 0.22 -3.78 16 23 H 0.42 13.44 8.41 -92.71 -0.78 12.66 16 24 H 0.18 1.71 8.06 -2.91 -0.02 1.69 16 25 H 0.22 -0.34 8.06 -2.91 -0.02 -0.37 16 26 H 0.19 2.25 7.73 -2.91 -0.02 2.23 16 27 H 0.33 11.02 8.90 -74.06 -0.66 10.36 16 28 H 0.33 10.54 8.90 -74.05 -0.66 9.88 16 29 H 0.18 3.43 7.73 -2.91 -0.02 3.41 16 30 H 0.16 2.59 8.06 -2.91 -0.02 2.56 16 31 H 0.12 4.13 6.40 -2.91 -0.02 4.11 16 32 H 0.11 2.90 8.09 -2.39 -0.02 2.88 16 33 H 0.07 2.44 8.09 -2.39 -0.02 2.42 16 34 H 0.07 2.89 7.03 -2.39 -0.02 2.87 16 35 H 0.10 2.62 8.14 -2.39 -0.02 2.60 16 36 H 0.04 1.90 8.09 -2.39 -0.02 1.88 16 37 H 0.10 3.62 7.45 -2.38 -0.02 3.60 16 Total: -1.00 -91.35 325.06 -4.43 -95.78 By element: Atomic # 1 Polarization: 65.14 SS G_CDS: -2.34 Total: 62.80 kcal Atomic # 6 Polarization: 32.47 SS G_CDS: 3.15 Total: 35.62 kcal Atomic # 7 Polarization: -21.73 SS G_CDS: -1.43 Total: -23.16 kcal Atomic # 8 Polarization: -167.24 SS G_CDS: -3.80 Total: -171.04 kcal Total: -91.35 -4.43 -95.78 kcal The number of atoms in the molecule is 37 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. REAL300009850682.mol2 38 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 73.521 kcal (2) G-P(sol) polarization free energy of solvation -91.354 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -17.833 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.429 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -95.782 kcal (6) G-S(sol) free energy of system = (1) + (5) -22.262 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.04 seconds