Wall clock time and date at job start Mon Jan 13 2020 19:39:34 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.21279 * 1 3 3 C 1.50705 * 119.99737 * 2 1 4 4 C 1.52995 * 109.46996 * 359.97438 * 3 2 1 5 5 C 1.50705 * 109.46996 * 180.02562 * 4 3 2 6 6 C 1.38064 * 120.14151 * 264.97760 * 5 4 3 7 7 C 1.38391 * 120.05622 * 180.02562 * 6 5 4 8 8 C 1.38372 * 120.37818 * 0.02562 * 7 6 5 9 9 C 1.38036 * 120.05020 * 359.92875 * 8 7 6 10 10 C 1.39082 * 120.14442 * 85.00230 * 5 4 3 11 Xx 1.57029 * 132.97367 * 359.95537 * 10 5 4 12 11 O 1.42000 * 126.47814 * 359.97438 * 11 10 5 13 12 O 1.42108 * 107.04370 * 180.02562 * 11 10 5 14 13 C 1.42660 * 108.78220 * 0.02562 * 13 11 10 15 14 N 1.34774 * 120.00199 * 180.02562 * 2 1 3 16 15 C 1.47150 * 120.98195 * 174.03575 * 15 2 1 17 16 C 1.53720 * 108.16198 * 129.42770 * 16 15 2 18 17 O 1.42962 * 109.14214 * 52.53889 * 17 16 15 19 18 C 1.42963 * 114.16836 * 297.28579 * 18 17 16 20 19 C 1.47148 * 120.98115 * 354.31357 * 15 2 1 21 20 C 1.50707 * 109.68405 * 350.27572 * 20 15 2 22 21 N 1.32096 * 126.53578 * 295.96594 * 21 20 15 23 22 N 1.28941 * 107.64581 * 179.87034 * 22 21 20 24 23 N 1.28792 * 108.88785 * 0.39403 * 23 22 21 25 24 N 1.28945 * 108.89251 * 359.75640 * 24 23 22 26 25 H 1.08995 * 109.46836 * 239.99961 * 3 2 1 27 26 H 1.08994 * 109.46982 * 119.99904 * 3 2 1 28 27 H 1.09001 * 109.47601 * 59.99941 * 4 3 2 29 28 H 1.09000 * 109.47464 * 300.00164 * 4 3 2 30 29 H 1.07998 * 119.97375 * 0.04752 * 6 5 4 31 30 H 1.08000 * 119.81755 * 180.02562 * 7 6 5 32 31 H 1.08007 * 119.96160 * 180.02562 * 8 7 6 33 32 H 0.96705 * 113.99795 * 180.02562 * 12 11 10 34 33 H 1.09006 * 109.50682 * 119.98280 * 14 13 11 35 34 H 1.09003 * 109.50293 * 240.05390 * 14 13 11 36 35 H 1.08994 * 109.68403 * 249.20932 * 16 15 2 37 36 H 1.08998 * 109.68509 * 9.76120 * 16 15 2 38 37 H 1.08992 * 109.65715 * 292.57425 * 17 16 15 39 38 H 1.08998 * 109.48305 * 172.39600 * 17 16 15 40 39 H 1.08999 * 109.51137 * 302.65923 * 19 18 17 41 40 H 1.08997 * 109.51113 * 182.50706 * 19 18 17 42 41 H 1.09004 * 109.68593 * 110.79118 * 20 15 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3052 0.0000 4 6 0.9720 2.4680 -0.0006 5 6 1.7254 3.7732 -0.0013 6 6 1.9815 4.4264 1.1878 7 6 2.6731 5.6252 1.1851 8 6 3.1117 6.1773 -0.0055 9 6 2.8621 5.5322 -1.2000 10 6 2.1654 4.3251 -1.1997 11 8 1.4202 2.6831 -3.1700 12 8 2.7012 4.8497 -3.4869 13 6 3.2032 5.8707 -2.6263 14 7 1.8867 -1.1672 -0.0005 15 6 3.3521 -1.1957 -0.1316 16 6 3.9171 -2.0731 0.9970 17 8 3.2541 -3.3396 0.9828 18 6 1.8487 -3.2674 1.2346 19 6 1.1783 -2.4509 0.1239 20 6 -0.2655 -2.2018 0.4770 21 7 -0.7192 -1.6460 1.5861 22 7 -2.0057 -1.6094 1.5069 23 7 -2.3696 -2.1321 0.3875 24 7 -1.3188 -2.5029 -0.2613 25 1 2.5929 1.3629 -0.8900 26 1 2.5929 1.3629 0.8899 27 1 0.3449 2.4105 0.8891 28 1 0.3456 2.4100 -0.8908 29 1 1.6421 4.0015 2.1208 30 1 2.8716 6.1327 2.1175 31 1 3.6512 7.1129 0.0003 32 1 1.4565 2.5760 -4.1304 33 1 4.2856 5.9394 -2.7359 34 1 2.7494 6.8257 -2.8914 35 1 3.6260 -1.6159 -1.0993 36 1 3.7482 -0.1839 -0.0449 37 1 3.7514 -1.5861 1.9579 38 1 4.9861 -2.2200 0.8428 39 1 1.6755 -2.7848 2.1965 40 1 1.4296 -4.2735 1.2505 41 1 1.2370 -2.9955 -0.8185 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300019849707.mol2 42 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 19:39:34 Heat of formation + Delta-G solvation = 142.515864 kcal Electronic energy + Delta-G solvation = -31025.341031 eV Core-core repulsion = 26564.713586 eV Total energy + Delta-G solvation = -4460.627445 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 331.146 amu Computer time = 2.15 seconds Orbital eigenvalues (eV) -40.91059 -40.37659 -39.63615 -37.92689 -35.54539 -34.39730 -34.08775 -32.24842 -32.18432 -31.04697 -30.19415 -30.07449 -28.65914 -27.15959 -25.88782 -25.08299 -23.82228 -22.21468 -21.78451 -21.03978 -20.22884 -19.92581 -18.31871 -17.07505 -16.57705 -16.43359 -16.12234 -15.46478 -15.35713 -15.10568 -15.01128 -14.92013 -14.78065 -14.51611 -14.08843 -13.91438 -13.62862 -13.51095 -13.39235 -13.19482 -12.92391 -12.86276 -12.21269 -12.01822 -11.95818 -11.66264 -11.36204 -11.15451 -11.05970 -10.68067 -10.60033 -9.97208 -9.94025 -9.82327 -9.78517 -9.36110 -9.17909 -8.90273 -8.57931 -8.14238 -7.99875 -7.87679 -7.04540 -5.67318 -2.06291 0.26807 0.34674 2.71086 3.19140 3.27092 3.71683 3.82081 3.98297 4.09915 4.26479 4.35998 4.60185 4.69875 4.88880 4.90807 4.93059 5.01053 5.03500 5.09734 5.17321 5.23999 5.30612 5.31160 5.38480 5.45919 5.49611 5.56179 5.56658 5.57782 5.72735 5.75830 5.79629 5.82777 5.98290 6.09840 6.14918 6.29139 6.38620 6.88556 7.22473 7.28795 7.75025 7.88546 8.38401 8.40791 8.83926 8.96904 11.69927 Molecular weight = 331.15amu Principal moments of inertia in cm(-1) A = 0.013707 B = 0.003773 C = 0.003544 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2042.308646 B = 7419.518804 C = 7899.587521 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.478 6.478 2 C 0.510 3.490 3 C -0.128 4.128 4 C -0.070 4.070 5 C -0.072 4.072 6 C -0.084 4.084 7 C -0.097 4.097 8 C -0.107 4.107 9 C -0.079 4.079 10 C 0.261 3.739 11 O -0.526 6.526 12 O -0.477 6.477 13 C 0.094 3.906 14 N -0.617 5.617 15 C 0.076 3.924 16 C 0.048 3.952 17 O -0.383 6.383 18 C 0.063 3.937 19 C 0.233 3.767 20 C 0.079 3.921 21 N -0.373 5.373 22 N -0.195 5.195 23 N -0.200 5.200 24 N -0.385 5.385 25 H 0.092 0.908 26 H 0.089 0.911 27 H 0.097 0.903 28 H 0.099 0.901 29 H 0.164 0.836 30 H 0.152 0.848 31 H 0.160 0.840 32 H 0.355 0.645 33 H 0.065 0.935 34 H 0.065 0.935 35 H 0.074 0.926 36 H 0.088 0.912 37 H 0.055 0.945 38 H 0.101 0.899 39 H 0.066 0.934 40 H 0.103 0.897 41 H 0.082 0.918 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 19.137 15.853 2.889 25.018 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 -0.347 6.347 2 C 0.296 3.704 3 C -0.169 4.169 4 C -0.107 4.107 5 C -0.073 4.073 6 C -0.102 4.102 7 C -0.114 4.114 8 C -0.125 4.125 9 C -0.080 4.080 10 C 0.246 3.754 11 O -0.359 6.359 12 O -0.417 6.417 13 C 0.013 3.987 14 N -0.355 5.355 15 C -0.047 4.047 16 C -0.030 4.030 17 O -0.301 6.301 18 C -0.015 4.015 19 C 0.127 3.873 20 C -0.203 4.203 21 N -0.239 5.239 22 N -0.187 5.187 23 N -0.192 5.192 24 N -0.250 5.250 25 H 0.110 0.890 26 H 0.108 0.892 27 H 0.115 0.885 28 H 0.118 0.882 29 H 0.182 0.818 30 H 0.170 0.830 31 H 0.177 0.823 32 H 0.192 0.808 33 H 0.083 0.917 34 H 0.083 0.917 35 H 0.093 0.907 36 H 0.106 0.894 37 H 0.073 0.927 38 H 0.119 0.881 39 H 0.084 0.916 40 H 0.121 0.879 41 H 0.100 0.900 Dipole moment (debyes) X Y Z Total from point charges 17.371 15.823 3.606 23.772 hybrid contribution 0.795 -0.025 -1.382 1.594 sum 18.165 15.798 2.224 24.176 Atomic orbital electron populations 1.90911 1.13189 1.85611 1.44995 1.20228 0.88288 0.84426 0.77460 1.21625 0.98834 0.92587 1.03805 1.20481 0.96802 0.86687 1.06753 1.20750 0.99158 1.00109 0.87262 1.21290 0.99077 0.94917 0.94888 1.21503 0.95884 0.95053 0.99008 1.21066 1.01313 1.00996 0.89131 1.23361 0.96387 0.89733 0.98497 1.30583 1.01200 0.85433 0.58218 1.93519 1.78689 1.37859 1.25870 1.94974 1.78425 1.38166 1.30155 1.20525 0.98569 0.94928 0.84721 1.48120 1.06113 1.06159 1.75127 1.22448 0.81001 1.01372 0.99924 1.23004 0.97007 0.85385 0.97606 1.87917 1.21180 1.28357 1.92690 1.22993 0.79513 1.01263 0.97720 1.19400 0.86539 0.83086 0.98316 1.24146 0.94399 1.07792 0.93945 1.74407 1.04844 1.20780 1.23897 1.77789 1.04439 1.20306 1.16189 1.77839 1.22178 1.16506 1.02648 1.74510 0.96054 1.25110 1.29350 0.88993 0.89249 0.88451 0.88232 0.81817 0.83028 0.82303 0.80828 0.91715 0.91714 0.90747 0.89364 0.92673 0.88134 0.91572 0.87882 0.90032 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 29. 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 -0.48 -12.92 12.04 5.56 0.07 -12.86 16 2 C 0.51 10.61 7.50 -10.98 -0.08 10.53 16 3 C -0.13 -1.89 4.05 -27.88 -0.11 -2.00 16 4 C -0.07 -1.03 4.62 -27.88 -0.13 -1.16 16 5 C -0.07 -0.79 5.16 -104.37 -0.54 -1.33 16 6 C -0.08 -0.60 9.69 -39.59 -0.38 -0.98 16 7 C -0.10 -0.46 10.04 -39.48 -0.40 -0.86 16 8 C -0.11 -0.59 10.04 -39.61 -0.40 -0.99 16 9 C -0.08 -0.75 6.31 -104.36 -0.66 -1.41 16 10 C 0.26 3.26 9.97 -38.85 -0.39 2.88 16 11 O -0.53 -9.81 17.75 -56.57 -1.00 -10.82 16 12 O -0.48 -8.20 15.05 -56.57 -0.85 -9.05 16 13 C 0.09 1.07 7.74 35.92 0.28 1.35 16 14 N -0.62 -11.80 3.01 -165.80 -0.50 -12.30 16 15 C 0.08 1.01 6.58 -3.31 -0.02 0.99 16 16 C 0.05 0.59 7.00 37.53 0.26 0.85 16 17 O -0.38 -6.17 10.74 -35.23 -0.38 -6.55 16 18 C 0.06 1.20 6.27 37.31 0.23 1.43 16 19 C 0.23 5.18 3.62 -68.57 -0.25 4.93 16 20 C 0.08 2.25 4.40 -156.73 -0.69 1.56 16 21 N -0.37 -11.38 10.80 32.44 0.35 -11.03 16 22 N -0.20 -6.47 13.47 60.35 0.81 -5.66 16 23 N -0.20 -6.75 13.47 60.35 0.81 -5.94 16 24 N -0.38 -12.35 12.41 32.44 0.40 -11.95 16 25 H 0.09 1.29 7.78 -51.93 -0.40 0.89 16 26 H 0.09 1.02 7.90 -51.93 -0.41 0.61 16 27 H 0.10 1.49 8.01 -51.93 -0.42 1.07 16 28 H 0.10 1.84 7.29 -51.93 -0.38 1.46 16 29 H 0.16 0.88 8.06 -52.49 -0.42 0.45 16 30 H 0.15 0.24 8.06 -52.49 -0.42 -0.18 16 31 H 0.16 0.37 8.06 -52.48 -0.42 -0.06 16 32 H 0.35 5.56 9.30 45.56 0.42 5.98 16 33 H 0.07 0.62 8.14 -51.93 -0.42 0.19 16 34 H 0.07 0.64 8.14 -51.93 -0.42 0.21 16 35 H 0.07 0.94 8.14 -51.93 -0.42 0.51 16 36 H 0.09 0.91 6.04 -51.93 -0.31 0.59 16 37 H 0.05 0.67 8.14 -51.93 -0.42 0.25 16 38 H 0.10 0.90 8.14 -51.93 -0.42 0.48 16 39 H 0.07 1.33 8.07 -51.93 -0.42 0.91 16 40 H 0.10 1.90 8.14 -51.93 -0.42 1.48 16 41 H 0.08 1.82 8.14 -51.93 -0.42 1.40 16 LS Contribution 347.28 15.07 5.23 5.23 Total: -1.00 -44.38 347.28 -4.47 -48.85 By element: Atomic # 1 Polarization: 22.41 SS G_CDS: -6.15 Total: 16.26 kcal Atomic # 6 Polarization: 19.07 SS G_CDS: -3.27 Total: 15.80 kcal Atomic # 7 Polarization: -48.75 SS G_CDS: 1.88 Total: -46.88 kcal Atomic # 8 Polarization: -37.10 SS G_CDS: -2.17 Total: -39.27 kcal Total LS contribution 5.23 Total: 5.23 kcal Total: -44.38 -4.47 -48.85 kcal The number of atoms in the molecule is 41 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. REAL300019849707.mol2 42 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 191.370 kcal (2) G-P(sol) polarization free energy of solvation -44.384 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 146.986 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.470 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.854 kcal (6) G-S(sol) free energy of system = (1) + (5) 142.516 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.15 seconds