Wall clock time and date at job start Mon Jan 13 2020 21:51:25 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 C 2 2 C 1.52997 * 1 3 3 C 1.53000 * 115.56196 * 2 1 4 4 C 1.53073 * 117.51145 * 214.30132 * 2 1 3 5 5 C 1.53005 * 117.49532 * 145.03286 * 4 2 1 6 6 C 1.52996 * 117.53592 * 359.97438 * 4 2 1 7 7 C 1.52998 * 117.50095 * 145.69125 * 2 1 3 8 8 C 1.50703 * 117.50193 * 214.99981 * 7 2 1 9 9 O 1.21916 * 120.00122 * 230.15039 * 8 7 2 10 10 O 1.21918 * 119.99535 * 50.15184 * 8 7 2 11 11 C 1.50704 * 117.49863 * 0.02562 * 7 2 1 12 12 O 1.21283 * 119.99964 * 101.25265 * 11 7 2 13 13 N 1.34777 * 119.99894 * 281.25600 * 11 7 2 14 14 C 1.39667 * 119.99764 * 182.72150 * 13 11 7 15 15 C 1.37844 * 119.64657 * 212.49966 * 14 13 11 16 16 C 1.40286 * 119.56963 * 180.02562 * 15 14 13 17 17 C 1.40764 * 120.97783 * 180.02562 * 16 15 14 18 18 C 1.35722 * 119.99819 * 179.97438 * 17 16 15 19 19 C 1.40474 * 120.84497 * 0.25641 * 18 17 16 20 Xx 1.56999 * 119.71943 * 179.72451 * 19 18 17 21 20 O 1.41999 * 119.99807 * 359.97438 * 20 19 18 22 21 O 1.42001 * 119.99905 * 180.02562 * 20 19 18 23 22 C 1.38433 * 120.55714 * 359.50324 * 19 18 17 24 23 C 1.40179 * 119.50372 * 0.46762 * 23 19 18 25 24 C 1.40756 * 120.98922 * 179.81255 * 24 23 19 26 25 C 1.35859 * 119.90207 * 179.97438 * 25 24 23 27 26 H 1.09003 * 109.47008 * 325.69670 * 1 2 3 28 27 H 1.08993 * 109.47373 * 85.69737 * 1 2 3 29 28 H 1.09004 * 109.47319 * 205.70187 * 1 2 3 30 29 H 1.09007 * 109.47346 * 197.76744 * 3 2 1 31 30 H 1.08994 * 109.47368 * 317.77362 * 3 2 1 32 31 H 1.09006 * 109.47000 * 77.77684 * 3 2 1 33 32 H 1.08997 * 109.47532 * 179.97438 * 5 4 2 34 33 H 1.09002 * 109.47387 * 299.99649 * 5 4 2 35 34 H 1.09004 * 109.46581 * 59.99028 * 5 4 2 36 35 H 1.09005 * 109.46533 * 348.01255 * 6 4 2 37 36 H 1.08996 * 109.47343 * 108.00669 * 6 4 2 38 37 H 1.09000 * 109.47690 * 228.01682 * 6 4 2 39 38 H 0.96998 * 119.99649 * 2.72488 * 13 11 7 40 39 H 1.08000 * 120.22122 * 0.04038 * 15 14 13 41 40 H 1.08004 * 119.99680 * 359.97438 * 17 16 15 42 41 H 1.08006 * 119.57843 * 179.97438 * 18 17 16 43 42 H 0.96708 * 113.99914 * 179.97438 * 21 20 19 44 43 H 0.96704 * 113.99616 * 179.97438 * 22 20 19 45 44 H 1.08000 * 120.24858 * 180.23546 * 23 19 18 46 45 H 1.08001 * 120.04515 * 359.94937 * 25 24 23 47 46 H 1.08002 * 119.55783 * 179.97438 * 26 25 24 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 6 2.1901 1.3802 0.0000 4 6 2.2371 -1.1215 -0.7651 5 6 3.5498 -0.7763 -1.4712 6 6 1.3605 -2.1578 -1.4713 7 6 2.2365 -1.1210 0.7649 8 6 3.5291 -0.7811 1.4612 9 8 4.5144 -1.4788 1.2920 10 8 3.5893 0.1917 2.1937 11 6 1.3720 -2.1410 1.4603 12 8 1.1925 -3.2290 0.9553 13 7 0.7984 -1.8442 2.6432 14 6 0.0441 -2.8086 3.3150 15 6 -1.0349 -2.4195 4.0796 16 6 -1.7912 -3.3896 4.7541 17 6 -2.8991 -3.0254 5.5424 18 6 -3.6172 -3.9805 6.1860 19 6 -3.2674 -5.3370 6.0822 20 8 -5.2252 -6.0250 7.6327 21 8 -3.7641 -7.7921 6.7429 22 6 -2.1864 -5.7280 5.3109 23 6 -1.4317 -4.7574 4.6376 24 6 -0.3241 -5.1197 3.8481 25 6 0.3916 -4.1608 3.2046 26 1 -0.3633 0.8489 0.5792 27 1 -0.3634 0.0771 -1.0247 28 1 -0.3634 -0.9260 0.4457 29 1 3.2298 1.2858 -0.3136 30 1 1.6605 2.0364 -0.6906 31 1 2.1506 1.8019 1.0044 32 1 3.9381 -1.6639 -1.9707 33 1 3.3711 0.0068 -2.2081 34 1 4.2757 -0.4258 -0.7374 35 1 0.3285 -2.0484 -1.1378 36 1 1.4124 -2.0036 -2.5490 37 1 1.7160 -3.1595 -1.2299 38 1 0.9096 -0.9607 3.0279 39 1 -1.2966 -1.3747 4.1586 40 1 -3.1777 -1.9860 5.6350 41 1 -4.4658 -3.6934 6.7894 42 1 -5.6833 -6.7606 8.0620 43 1 -4.3417 -8.3823 7.2459 44 1 -1.9242 -6.7727 5.2316 45 1 -0.0434 -6.1583 3.7543 46 1 1.2406 -4.4449 2.6006 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300009850696.mol2 47 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 21:51:25 Heat of formation + Delta-G solvation = -21.320901 kcal Electronic energy + Delta-G solvation = -32360.932268 eV Core-core repulsion = 27836.221780 eV Total energy + Delta-G solvation = -4524.710488 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 343.165 amu Computer time = 2.59 seconds Orbital eigenvalues (eV) -42.49918 -41.70576 -40.01054 -38.46040 -37.69694 -35.62121 -34.87788 -33.99553 -33.14718 -32.57853 -32.00452 -31.39745 -30.36817 -29.65186 -28.99021 -27.08363 -24.91241 -24.81296 -23.47451 -23.20557 -22.22328 -20.02483 -19.28909 -18.68737 -18.23200 -17.84213 -17.33033 -16.96817 -16.67947 -16.10866 -15.83912 -15.75392 -15.68240 -15.65147 -15.44041 -15.15902 -15.06802 -14.77096 -14.54400 -14.45637 -14.31629 -14.13796 -13.92913 -13.49822 -13.32790 -13.18347 -13.14873 -13.14099 -13.05547 -12.76235 -12.71239 -12.35754 -11.77551 -11.67404 -11.44283 -11.34416 -11.22076 -11.18245 -10.60370 -10.29814 -10.26517 -10.19461 -10.16318 -9.81194 -9.48575 -9.10429 -6.58238 -2.88806 -1.12569 -0.67887 0.47536 1.12149 1.57046 1.82274 2.54606 2.61304 2.86529 3.00383 3.08324 3.25480 3.39268 3.49969 3.61936 3.68919 3.77597 3.88184 3.99156 4.12106 4.15350 4.20071 4.28469 4.37777 4.44412 4.51535 4.55497 4.63495 4.71290 4.71936 4.76369 4.81282 4.89532 4.92128 4.94280 5.00454 5.01639 5.06200 5.07781 5.11499 5.12716 5.16049 5.22401 5.32810 5.45107 5.59968 5.62944 6.15969 6.41813 6.60193 6.92806 7.99934 8.39409 Molecular weight = 343.16amu Principal moments of inertia in cm(-1) A = 0.020716 B = 0.002663 C = 0.002615 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1351.294716 B =10512.675531 C =10703.480101 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.109 4.109 2 C -0.070 4.070 3 C -0.106 4.106 4 C -0.087 4.087 5 C -0.111 4.111 6 C -0.099 4.099 7 C -0.235 4.235 8 C 0.529 3.471 9 O -0.728 6.728 10 O -0.705 6.705 11 C 0.577 3.423 12 O -0.535 6.535 13 N -0.663 5.663 14 C 0.169 3.831 15 C -0.120 4.120 16 C -0.028 4.028 17 C -0.012 4.012 18 C -0.113 4.113 19 C 0.321 3.679 20 O -0.730 6.730 21 O -0.754 6.754 22 C -0.073 4.073 23 C -0.036 4.036 24 C -0.066 4.066 25 C -0.120 4.120 26 H 0.085 0.915 27 H 0.086 0.914 28 H 0.046 0.954 29 H 0.031 0.969 30 H 0.090 0.910 31 H 0.056 0.944 32 H 0.057 0.943 33 H 0.084 0.916 34 H 0.029 0.971 35 H 0.064 0.936 36 H 0.078 0.922 37 H 0.048 0.952 38 H 0.425 0.575 39 H 0.184 0.816 40 H 0.226 0.774 41 H 0.187 0.813 42 H 0.334 0.666 43 H 0.331 0.669 44 H 0.179 0.821 45 H 0.163 0.837 46 H 0.122 0.878 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -15.283 3.110 -0.305 15.599 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 -0.165 4.165 2 C -0.071 4.071 3 C -0.162 4.162 4 C -0.087 4.087 5 C -0.168 4.168 6 C -0.156 4.156 7 C -0.241 4.241 8 C 0.366 3.634 9 O -0.645 6.645 10 O -0.621 6.621 11 C 0.366 3.634 12 O -0.411 6.411 13 N -0.307 5.307 14 C 0.073 3.927 15 C -0.141 4.141 16 C -0.029 4.029 17 C -0.028 4.028 18 C -0.130 4.130 19 C 0.315 3.685 20 O -0.562 6.562 21 O -0.585 6.585 22 C -0.090 4.090 23 C -0.037 4.037 24 C -0.084 4.084 25 C -0.139 4.139 26 H 0.104 0.896 27 H 0.105 0.895 28 H 0.065 0.935 29 H 0.050 0.950 30 H 0.109 0.891 31 H 0.075 0.925 32 H 0.076 0.924 33 H 0.103 0.897 34 H 0.048 0.952 35 H 0.083 0.917 36 H 0.096 0.904 37 H 0.067 0.933 38 H 0.263 0.737 39 H 0.202 0.798 40 H 0.243 0.757 41 H 0.204 0.796 42 H 0.169 0.831 43 H 0.166 0.834 44 H 0.196 0.804 45 H 0.180 0.820 46 H 0.140 0.860 Dipole moment (debyes) X Y Z Total from point charges -14.137 3.544 -1.283 14.631 hybrid contribution -0.347 -2.068 1.500 2.578 sum -14.484 1.476 0.217 14.561 Atomic orbital electron populations 1.21420 0.89193 1.02163 1.03765 1.21937 0.95936 0.90511 0.98718 1.21268 0.99015 0.93748 1.02208 1.21829 0.98228 0.99563 0.89116 1.21305 0.94536 1.01514 0.99424 1.21293 0.98062 0.96511 0.99745 1.23129 1.01181 1.02356 0.97405 1.17499 0.84844 0.81953 0.79082 1.90632 1.41123 1.60000 1.72769 1.90592 1.88360 1.36082 1.47073 1.19434 0.76981 0.86874 0.80090 1.90586 1.60735 1.23966 1.65857 1.43619 1.50034 1.16534 1.20516 1.18243 0.91748 0.88968 0.93714 1.21130 0.92247 1.01662 0.99063 1.18269 0.96121 0.91497 0.96990 1.21507 0.90214 0.99817 0.91301 1.21382 1.04613 0.83819 1.03236 1.28600 0.83201 0.65203 0.91509 1.93453 1.58245 1.29415 1.75093 1.93462 1.55178 1.36705 1.73163 1.21751 0.90325 1.03948 0.92956 1.17579 0.96404 0.90367 0.99361 1.20994 0.92364 1.01141 0.93907 1.21094 1.00986 0.92200 0.99640 0.89608 0.89510 0.93492 0.95026 0.89147 0.92531 0.92374 0.89746 0.95205 0.91719 0.90352 0.93321 0.73680 0.79828 0.75745 0.79643 0.83121 0.83409 0.80437 0.81992 0.86016 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -0.11 -2.66 8.21 71.98 0.59 -2.07 16 2 C -0.07 -2.44 2.70 -52.16 -0.14 -2.58 16 3 C -0.11 -3.67 8.15 71.98 0.59 -3.08 16 4 C -0.09 -3.35 2.70 -52.16 -0.14 -3.49 16 5 C -0.11 -4.40 8.07 71.98 0.58 -3.81 16 6 C -0.10 -3.23 7.97 71.98 0.57 -2.66 16 7 C -0.24 -10.52 2.31 -53.67 -0.12 -10.64 16 8 C 0.53 31.36 5.18 71.24 0.37 31.73 16 9 O -0.73 -49.90 16.92 19.07 0.32 -49.58 16 10 O -0.70 -43.97 16.45 19.06 0.31 -43.66 16 11 C 0.58 22.84 4.68 87.66 0.41 23.25 16 12 O -0.53 -22.16 11.77 -3.04 -0.04 -22.20 16 13 N -0.66 -20.58 5.28 -303.57 -1.60 -22.18 16 14 C 0.17 4.15 6.29 38.24 0.24 4.39 16 15 C -0.12 -1.75 9.69 22.67 0.22 -1.53 16 16 C -0.03 -0.36 5.74 -21.25 -0.12 -0.48 16 17 C -0.01 -0.08 9.73 22.30 0.22 0.14 16 18 C -0.11 -1.40 9.65 22.23 0.21 -1.19 16 19 C 0.32 6.75 9.78 22.86 0.22 6.97 16 20 O -0.73 -25.84 17.20 -127.47 -2.19 -28.04 16 21 O -0.75 -28.38 17.19 -127.47 -2.19 -30.57 16 22 C -0.07 -1.31 9.49 22.79 0.22 -1.10 16 23 C -0.04 -0.60 5.74 -21.28 -0.12 -0.73 16 24 C -0.07 -1.28 9.74 22.33 0.22 -1.07 16 25 C -0.12 -3.16 8.56 22.16 0.19 -2.97 16 26 H 0.09 1.71 8.09 -2.39 -0.02 1.69 16 27 H 0.09 1.75 8.06 -2.39 -0.02 1.73 16 28 H 0.05 1.21 5.78 -2.38 -0.01 1.19 16 29 H 0.03 1.27 5.92 -2.38 -0.01 1.25 16 30 H 0.09 2.32 8.14 -2.39 -0.02 2.30 16 31 H 0.06 2.13 7.51 -2.38 -0.02 2.11 16 32 H 0.06 2.20 8.09 -2.39 -0.02 2.18 16 33 H 0.08 2.68 8.12 -2.39 -0.02 2.66 16 34 H 0.03 1.45 5.17 -2.39 -0.01 1.44 16 35 H 0.06 1.92 5.85 -2.38 -0.01 1.91 16 36 H 0.08 2.07 8.11 -2.39 -0.02 2.05 16 37 H 0.05 1.81 7.02 -2.39 -0.02 1.79 16 38 H 0.42 12.38 8.80 -92.71 -0.82 11.57 16 39 H 0.18 1.29 8.06 -2.91 -0.02 1.27 16 40 H 0.23 -0.71 8.06 -2.91 -0.02 -0.73 16 41 H 0.19 2.07 7.73 -2.91 -0.02 2.05 16 42 H 0.33 10.37 8.90 -74.05 -0.66 9.71 16 43 H 0.33 10.91 8.90 -74.05 -0.66 10.25 16 44 H 0.18 3.32 7.73 -2.91 -0.02 3.30 16 45 H 0.16 2.48 8.06 -2.91 -0.02 2.46 16 46 H 0.12 4.07 6.21 -2.91 -0.02 4.05 16 Total: -1.00 -97.25 377.50 -3.66 -100.91 By element: Atomic # 1 Polarization: 68.70 SS G_CDS: -2.47 Total: 66.23 kcal Atomic # 6 Polarization: 24.88 SS G_CDS: 4.20 Total: 29.08 kcal Atomic # 7 Polarization: -20.58 SS G_CDS: -1.60 Total: -22.18 kcal Atomic # 8 Polarization: -170.26 SS G_CDS: -3.78 Total: -174.04 kcal Total: -97.25 -3.66 -100.91 kcal The number of atoms in the molecule is 46 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. REAL300009850696.mol2 47 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 79.592 kcal (2) G-P(sol) polarization free energy of solvation -97.255 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -17.663 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.658 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -100.913 kcal (6) G-S(sol) free energy of system = (1) + (5) -21.321 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.59 seconds