Wall clock time and date at job start Mon Jan 13 2020 22:53:23 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 1.21930 * 1 3 3 O 1.21920 * 119.99586 * 2 1 4 4 C 1.50700 * 119.99827 * 180.02562 * 2 1 3 5 5 H 1.08996 * 109.46827 * 19.99944 * 4 2 1 6 6 C 1.52998 * 109.46901 * 259.99935 * 4 2 1 7 7 C 1.53004 * 109.46664 * 179.97438 * 6 4 2 8 8 C 1.52998 * 109.47132 * 60.00020 * 7 6 4 9 9 C 1.53001 * 109.47353 * 299.99934 * 8 7 6 10 10 H 1.09002 * 109.46735 * 299.99985 * 9 8 7 11 11 C 1.50700 * 109.47322 * 180.02562 * 9 8 7 12 12 O 1.21288 * 119.99573 * 273.99079 * 11 9 8 13 13 N 1.34773 * 120.00380 * 93.99116 * 11 9 8 14 14 C 1.47530 * 125.66024 * 174.95336 * 13 11 9 15 15 C 1.55136 * 104.99681 * 203.94914 * 14 13 11 16 16 C 1.53951 * 101.42463 * 324.25956 * 15 14 13 17 17 C 1.52508 * 115.78378 * 264.92236 * 16 15 14 18 18 C 1.54012 * 86.67537 * 217.22731 * 17 16 15 19 19 C 1.53000 * 113.57374 * 139.08307 * 18 17 16 20 Xx 1.57002 * 109.46971 * 176.39919 * 19 18 17 21 20 O 1.42002 * 119.99819 * 239.99535 * 20 19 18 22 21 O 1.41993 * 119.99958 * 60.00403 * 20 19 18 23 22 C 1.52654 * 115.85825 * 163.34407 * 16 15 14 24 23 C 1.47341 * 125.65433 * 354.98621 * 13 11 9 25 24 C 1.52996 * 109.46899 * 59.99751 * 9 8 7 26 25 H 1.08996 * 109.47387 * 299.99666 * 6 4 2 27 26 H 1.09000 * 109.47459 * 59.99966 * 6 4 2 28 27 H 1.09005 * 109.46758 * 179.97438 * 7 6 4 29 28 H 1.09002 * 109.47377 * 299.99778 * 7 6 4 30 29 H 1.08992 * 109.47354 * 179.97438 * 8 7 6 31 30 H 1.09002 * 109.47188 * 59.99641 * 8 7 6 32 31 H 1.08999 * 110.33337 * 322.83193 * 14 13 11 33 32 H 1.09001 * 110.33012 * 85.07080 * 14 13 11 34 33 H 1.08999 * 111.03843 * 206.21764 * 15 14 13 35 34 H 1.09006 * 111.03151 * 82.28887 * 15 14 13 36 35 H 1.08991 * 113.67815 * 102.77542 * 17 16 15 37 36 H 1.09004 * 113.67191 * 331.66973 * 17 16 15 38 37 H 1.09001 * 113.56977 * 269.77544 * 18 17 16 39 38 H 1.09004 * 109.47423 * 56.40236 * 19 18 17 40 39 H 1.08995 * 109.47281 * 296.39748 * 19 18 17 41 40 H 0.96700 * 113.99410 * 180.02562 * 21 20 19 42 41 H 0.96700 * 113.99976 * 179.97438 * 22 20 19 43 42 H 1.09001 * 113.68076 * 28.28684 * 23 16 15 44 43 H 1.09009 * 113.72635 * 257.13437 * 23 16 15 45 44 H 1.08994 * 109.97935 * 58.65953 * 24 13 11 46 45 H 1.09001 * 110.00489 * 297.39520 * 24 13 11 47 46 H 1.09002 * 109.47236 * 60.00541 * 25 9 8 48 47 H 1.09009 * 109.47108 * 180.02562 * 25 9 8 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 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 1 1.3181 -2.1024 -0.3524 6 6 2.4447 -1.6221 1.4199 7 6 3.2091 -2.9475 1.4193 8 6 4.4210 -2.8369 0.4920 9 6 3.9491 -2.5198 -0.9285 10 1 3.2940 -3.3170 -1.2801 11 6 5.1427 -2.4115 -1.8420 12 8 5.7329 -1.3570 -1.9461 13 7 5.5545 -3.4863 -2.5432 14 6 6.6353 -3.4956 -3.5473 15 6 6.3205 -4.7064 -4.4647 16 6 5.7445 -5.7138 -3.4531 17 6 6.7360 -6.7234 -2.8843 18 6 5.5874 -7.7480 -2.9401 19 6 6.0256 -9.1328 -3.4208 20 8 4.8781 -11.2818 -2.5399 21 8 3.6329 -9.8513 -4.1058 22 6 4.9610 -6.8810 -4.0483 23 6 4.9993 -4.8468 -2.4346 24 6 3.1847 -1.1945 -0.9279 25 1 3.0993 -0.8249 1.7717 26 1 1.5813 -1.7014 2.0804 27 1 3.5457 -3.1732 2.4312 28 1 2.5540 -3.7447 1.0677 29 1 4.9658 -3.7809 0.4919 30 1 5.0760 -2.0398 0.8436 31 1 6.6246 -2.5706 -4.1239 32 1 7.6020 -3.6293 -3.0619 33 1 7.2284 -5.0928 -4.9279 34 1 5.5796 -4.4431 -5.2196 35 1 7.0660 -6.4903 -1.8721 36 1 7.5612 -6.9538 -3.5583 37 1 4.9925 -7.7859 -2.0276 38 1 6.8280 -9.5021 -2.7821 39 1 6.3815 -9.0648 -4.4488 40 1 4.0804 -11.8279 -2.5632 41 1 2.9375 -10.5150 -4.0004 42 1 5.2814 -7.1562 -5.0531 43 1 3.8798 -6.7732 -3.9612 44 1 3.9341 -4.8339 -2.6650 45 1 5.1577 -5.2349 -1.4284 46 1 3.8397 -0.3974 -0.5763 47 1 2.8480 -0.9688 -1.9398 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 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 REAL300009850877.mol2 48 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 22:53:23 Heat of formation + Delta-G solvation = -129.387050 kcal Electronic energy + Delta-G solvation = -29042.214848 eV Core-core repulsion = 24842.873724 eV Total energy + Delta-G solvation = -4199.341123 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 311.196 amu Computer time = 2.13 seconds Orbital eigenvalues (eV) -42.06821 -40.96020 -39.89194 -37.99654 -37.05969 -34.96068 -32.95612 -32.71699 -32.12679 -31.81413 -31.60019 -30.26824 -27.45379 -26.96257 -25.44101 -24.53796 -23.45620 -21.76024 -21.24899 -20.37237 -19.91895 -19.52249 -18.09368 -17.26844 -16.97776 -16.47365 -16.32604 -15.85818 -15.73764 -15.60688 -15.46504 -15.38485 -15.22275 -15.12234 -14.71447 -14.52845 -14.39105 -14.22339 -13.90960 -13.55262 -13.42562 -13.29909 -13.15811 -12.93748 -12.72369 -12.34621 -12.17489 -12.09525 -11.91039 -11.72550 -11.67869 -11.39946 -11.36719 -11.27374 -10.91347 -10.76326 -10.70262 -10.44357 -10.35020 -9.85630 -9.70845 -9.47877 -6.27619 -1.81077 1.49930 1.88662 2.82042 2.94815 3.10327 3.12665 3.33142 3.42020 3.51653 3.58131 3.60987 3.73411 3.80366 3.96412 4.07996 4.18632 4.20522 4.21322 4.32395 4.39777 4.40722 4.43023 4.46742 4.51555 4.62263 4.68650 4.72909 4.76800 4.79065 4.89410 4.93110 4.95925 4.98679 5.04284 5.09325 5.11395 5.14968 5.22186 5.23828 5.26063 5.32364 5.39085 5.48205 6.38035 6.62673 6.82590 7.08794 7.94710 8.27874 Molecular weight = 311.20amu Principal moments of inertia in cm(-1) A = 0.015347 B = 0.003385 C = 0.003058 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1824.046995 B = 8270.661030 C = 9153.703221 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.747 6.747 2 C 0.469 3.531 3 O -0.737 6.737 4 C -0.135 4.135 5 H 0.074 0.926 6 C -0.100 4.100 7 C -0.100 4.100 8 C -0.096 4.096 9 C -0.092 4.092 10 H 0.111 0.889 11 C 0.533 3.467 12 O -0.586 6.586 13 N -0.617 5.617 14 C 0.094 3.906 15 C -0.104 4.104 16 C -0.091 4.091 17 C -0.060 4.060 18 C -0.177 4.177 19 C 0.404 3.596 20 O -0.808 6.808 21 O -0.745 6.745 22 C -0.113 4.113 23 C 0.107 3.893 24 C -0.068 4.068 25 H 0.040 0.960 26 H 0.051 0.949 27 H 0.095 0.905 28 H 0.084 0.916 29 H 0.108 0.892 30 H 0.050 0.950 31 H 0.050 0.950 32 H 0.085 0.915 33 H 0.129 0.871 34 H 0.073 0.927 35 H 0.114 0.886 36 H 0.148 0.852 37 H 0.130 0.870 38 H 0.179 0.821 39 H 0.185 0.815 40 H 0.320 0.680 41 H 0.326 0.674 42 H 0.120 0.880 43 H 0.062 0.938 44 H 0.070 0.930 45 H 0.097 0.903 46 H 0.042 0.958 47 H 0.028 0.972 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 23.281 -25.298 -9.186 35.586 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 -0.667 6.667 2 C 0.309 3.691 3 O -0.655 6.655 4 C -0.156 4.156 5 H 0.093 0.907 6 C -0.138 4.138 7 C -0.137 4.137 8 C -0.133 4.133 9 C -0.113 4.113 10 H 0.129 0.871 11 C 0.323 3.677 12 O -0.465 6.465 13 N -0.351 5.351 14 C -0.028 4.028 15 C -0.142 4.142 16 C -0.092 4.092 17 C -0.097 4.097 18 C -0.195 4.195 19 C 0.366 3.634 20 O -0.640 6.640 21 O -0.577 6.577 22 C -0.150 4.150 23 C -0.014 4.014 24 C -0.106 4.106 25 H 0.059 0.941 26 H 0.070 0.930 27 H 0.114 0.886 28 H 0.103 0.897 29 H 0.126 0.874 30 H 0.069 0.931 31 H 0.068 0.932 32 H 0.103 0.897 33 H 0.147 0.853 34 H 0.091 0.909 35 H 0.132 0.868 36 H 0.166 0.834 37 H 0.148 0.852 38 H 0.196 0.804 39 H 0.203 0.797 40 H 0.153 0.847 41 H 0.160 0.840 42 H 0.138 0.862 43 H 0.081 0.919 44 H 0.088 0.912 45 H 0.115 0.885 46 H 0.060 0.940 47 H 0.047 0.953 Dipole moment (debyes) X Y Z Total from point charges 24.610 -23.322 -9.270 35.150 hybrid contribution -2.381 -0.146 0.052 2.386 sum 22.229 -23.468 -9.218 33.613 Atomic orbital electron populations 1.90553 1.20518 1.91836 1.63780 1.19408 0.85930 0.89085 0.74662 1.90557 1.74392 1.37612 1.62933 1.21889 0.97077 0.98325 0.98305 0.90730 1.21344 0.99501 0.99232 0.93740 1.21502 0.96135 0.95124 1.00945 1.21444 0.98139 1.02878 0.90875 1.21299 0.94301 0.98507 0.97166 0.87080 1.20511 0.84788 0.82273 0.80160 1.90691 1.58588 1.30317 1.66939 1.48624 1.36935 1.09060 1.40459 1.22516 0.90681 0.99887 0.89735 1.22669 1.03290 0.92347 0.95850 1.21835 0.97579 0.93826 0.95965 1.23181 0.94115 0.86295 1.06095 1.24211 1.02881 0.88916 1.03505 1.32975 0.52850 0.68236 1.09376 1.93356 1.36103 1.55241 1.79285 1.93357 1.41618 1.46568 1.76131 1.23076 1.00714 0.92383 0.98848 1.22039 0.98297 0.80098 1.01001 1.20955 0.95479 0.96876 0.97308 0.94078 0.92979 0.88641 0.89730 0.87406 0.93067 0.93176 0.89710 0.85330 0.90862 0.86811 0.83431 0.85225 0.80351 0.79716 0.84650 0.84018 0.86190 0.91912 0.91207 0.88522 0.93957 0.95334 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 O -0.75 -57.76 18.00 19.02 0.34 -57.42 16 2 C 0.47 33.13 6.99 71.24 0.50 33.63 16 3 O -0.74 -57.10 17.29 19.06 0.33 -56.77 16 4 C -0.14 -7.00 2.58 -11.54 -0.03 -7.03 16 5 H 0.07 3.60 8.14 -2.39 -0.02 3.58 16 6 C -0.10 -4.25 5.19 30.59 0.16 -4.09 16 7 C -0.10 -2.71 5.92 30.60 0.18 -2.53 16 8 C -0.10 -2.48 5.19 30.59 0.16 -2.32 16 9 C -0.09 -2.89 2.14 -11.54 -0.02 -2.91 16 10 H 0.11 2.88 6.92 -2.39 -0.02 2.86 16 11 C 0.53 16.62 6.85 87.66 0.60 17.22 16 12 O -0.59 -24.45 16.56 -3.06 -0.05 -24.50 16 13 N -0.62 -11.93 3.34 -812.62 -2.71 -14.64 16 14 C 0.09 1.27 6.90 86.91 0.60 1.87 16 15 C -0.10 -0.38 6.44 31.65 0.20 -0.18 16 16 C -0.09 -0.16 0.92 -52.12 -0.05 -0.21 16 17 C -0.06 0.43 6.89 30.77 0.21 0.65 16 18 C -0.18 0.32 4.11 -10.13 -0.04 0.28 16 19 C 0.40 -0.85 9.04 71.98 0.65 -0.20 16 20 O -0.81 -24.22 17.78 -127.47 -2.27 -26.48 16 21 O -0.74 -20.20 17.67 -127.47 -2.25 -22.45 16 22 C -0.11 -0.26 6.98 30.82 0.22 -0.05 16 23 C 0.11 1.09 5.60 86.26 0.48 1.57 16 24 C -0.07 -3.19 3.85 30.59 0.12 -3.07 16 25 H 0.04 1.88 8.14 -2.39 -0.02 1.86 16 26 H 0.05 2.23 8.14 -2.39 -0.02 2.21 16 27 H 0.10 2.05 8.14 -2.38 -0.02 2.03 16 28 H 0.08 1.97 8.14 -2.39 -0.02 1.95 16 29 H 0.11 1.76 8.14 -2.39 -0.02 1.74 16 30 H 0.05 1.55 8.14 -2.39 -0.02 1.53 16 31 H 0.05 0.99 8.09 -2.39 -0.02 0.97 16 32 H 0.08 0.88 8.14 -2.39 -0.02 0.86 16 33 H 0.13 -0.50 7.97 -2.39 -0.02 -0.52 16 34 H 0.07 0.51 8.14 -2.38 -0.02 0.49 16 35 H 0.11 -0.86 8.03 -2.39 -0.02 -0.87 16 36 H 0.15 -2.21 7.98 -2.38 -0.02 -2.23 16 37 H 0.13 0.27 8.14 -2.39 -0.02 0.25 16 38 H 0.18 -1.74 8.14 -2.38 -0.02 -1.76 16 39 H 0.19 -2.12 7.88 -2.39 -0.02 -2.14 16 40 H 0.32 9.26 8.90 -74.06 -0.66 8.60 16 41 H 0.33 8.73 8.90 -74.06 -0.66 8.07 16 42 H 0.12 -0.16 7.92 -2.39 -0.02 -0.18 16 43 H 0.06 0.61 8.01 -2.38 -0.02 0.59 16 44 H 0.07 0.90 7.44 -2.39 -0.02 0.88 16 45 H 0.10 0.61 7.89 -2.39 -0.02 0.59 16 46 H 0.04 2.29 7.59 -2.39 -0.02 2.27 16 47 H 0.03 1.41 8.14 -2.38 -0.02 1.39 16 Total: -1.00 -130.16 377.45 -4.43 -134.59 By element: Atomic # 1 Polarization: 36.81 SS G_CDS: -1.76 Total: 35.05 kcal Atomic # 6 Polarization: 28.69 SS G_CDS: 3.94 Total: 32.63 kcal Atomic # 7 Polarization: -11.93 SS G_CDS: -2.71 Total: -14.64 kcal Atomic # 8 Polarization: -183.72 SS G_CDS: -3.90 Total: -187.62 kcal Total: -130.16 -4.43 -134.59 kcal The number of atoms in the molecule is 47 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. REAL300009850877.mol2 48 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 5.201 kcal (2) G-P(sol) polarization free energy of solvation -130.156 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -124.955 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.432 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -134.588 kcal (6) G-S(sol) free energy of system = (1) + (5) -129.387 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.13 seconds