Wall clock time and date at job start Mon Jan 13 2020 21:55:21 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 1.21929 * 1 3 3 O 1.21922 * 119.99473 * 2 1 4 4 C 1.50695 * 120.00099 * 179.97438 * 2 1 3 5 5 N 1.46500 * 109.47081 * 0.02562 * 4 2 1 6 6 C 1.34819 * 126.59544 * 125.34245 * 5 4 2 7 7 C 1.36619 * 106.83934 * 180.14430 * 6 5 4 8 8 C 1.47492 * 125.77610 * 179.83570 * 7 6 5 9 9 O 1.21598 * 119.99535 * 359.72031 * 8 7 6 10 10 N 1.34776 * 120.00031 * 179.71774 * 8 7 6 11 11 C 1.39596 * 119.99861 * 184.53590 * 10 8 7 12 12 C 1.37857 * 119.65053 * 144.78629 * 11 10 8 13 13 C 1.40280 * 119.56825 * 180.27851 * 12 11 10 14 14 C 1.40776 * 120.97214 * 179.71461 * 13 12 11 15 15 C 1.35718 * 119.99179 * 180.02562 * 14 13 12 16 16 C 1.40467 * 120.85076 * 359.97438 * 15 14 13 17 Xx 1.56996 * 119.72579 * 179.97438 * 16 15 14 18 17 O 1.42008 * 119.99645 * 0.02562 * 17 16 15 19 18 O 1.42001 * 120.00611 * 180.02562 * 17 16 15 20 19 C 1.38450 * 120.55729 * 359.46520 * 16 15 14 21 20 C 1.40176 * 119.49708 * 0.79376 * 20 16 15 22 21 C 1.40766 * 120.98814 * 179.16283 * 21 20 16 23 22 C 1.35854 * 119.91161 * 180.02562 * 22 21 20 24 23 N 1.34409 * 108.45050 * 359.57651 * 7 6 5 25 24 N 1.28758 * 109.52513 * 0.26071 * 24 7 6 26 25 H 1.08992 * 109.47426 * 240.00241 * 4 2 1 27 26 H 1.09005 * 109.47203 * 120.00021 * 4 2 1 28 27 H 1.07999 * 126.58602 * 0.02562 * 6 5 4 29 28 H 0.96996 * 119.99722 * 4.54450 * 10 8 7 30 29 H 1.08007 * 120.22076 * 359.97438 * 12 11 10 31 30 H 1.08000 * 120.00042 * 359.97438 * 14 13 12 32 31 H 1.08006 * 119.57489 * 180.02562 * 15 14 13 33 32 H 0.96695 * 113.99605 * 180.02562 * 18 17 16 34 33 H 0.96696 * 113.99820 * 179.97438 * 19 17 16 35 34 H 1.07997 * 120.24906 * 179.97438 * 20 16 15 36 35 H 1.08002 * 120.04141 * 0.04495 * 22 21 20 37 36 H 1.07995 * 119.56225 * 179.97438 * 23 22 21 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 -1.3050 0.0006 5 7 1.0208 -2.4186 0.0005 6 6 0.9748 -3.4366 -0.8823 7 6 -0.0660 -4.2384 -0.5077 8 6 -0.4918 -5.4741 -1.1912 9 8 0.0994 -5.8546 -2.1834 10 7 -1.5359 -6.1816 -0.7160 11 6 -1.8798 -7.3995 -1.3051 12 6 -2.3621 -8.4248 -0.5199 13 6 -2.7016 -9.6499 -1.1130 14 6 -3.1911 -10.7187 -0.3384 15 6 -3.5130 -11.8956 -0.9328 16 6 -3.3653 -12.0665 -2.3192 17 8 -4.2364 -14.5019 -2.1751 18 8 -3.5977 -13.6188 -4.3801 19 6 -2.8975 -11.0309 -3.1102 20 6 -2.5539 -9.8090 -2.5153 21 6 -2.0586 -8.7411 -3.2872 22 6 -1.7320 -7.5665 -2.6879 23 7 -0.6327 -3.7138 0.5924 24 7 -0.0137 -2.6340 0.9220 25 1 2.5994 -1.3624 0.8905 26 1 2.5995 -1.3632 -0.8894 27 1 1.6329 -3.5880 -1.7250 28 1 -2.0484 -5.8443 0.0353 29 1 -2.4732 -8.2875 0.5456 30 1 -3.3097 -10.6023 0.7287 31 1 -3.8884 -12.7110 -0.3322 32 1 -4.4424 -15.3067 -2.6699 33 1 -3.8563 -14.4963 -4.6935 34 1 -2.7854 -11.1679 -4.1755 35 1 -1.9387 -8.8554 -4.3544 36 1 -1.3521 -6.7511 -3.2854 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300009850706.mol2 37 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 21:55:21 Heat of formation + Delta-G solvation = 100.242499 kcal Electronic energy + Delta-G solvation = -27295.609033 eV Core-core repulsion = 22790.052772 eV Total energy + Delta-G solvation = -4505.556260 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 328.104 amu Computer time = 3.92 seconds Orbital eigenvalues (eV) -41.91422 -41.37122 -39.90518 -37.49515 -37.16831 -34.89906 -33.87412 -33.27687 -32.61651 -32.15403 -31.59306 -31.03383 -30.48397 -29.16878 -27.60998 -24.40762 -24.23212 -22.88255 -22.61049 -22.02964 -20.74503 -19.04394 -18.49724 -17.82421 -17.33772 -16.79057 -16.09468 -15.96698 -15.80495 -15.37802 -15.10846 -14.74114 -14.69349 -14.48533 -14.39469 -14.28391 -14.04192 -13.93533 -13.92375 -13.62183 -13.26342 -12.91328 -12.84527 -12.42776 -11.99919 -11.76325 -11.57280 -11.07713 -10.96750 -10.55290 -10.30290 -10.27367 -10.22394 -10.16706 -9.18013 -9.10114 -8.99894 -8.45534 -8.06808 -7.93871 -7.57493 -5.45924 -2.18295 -0.47051 -0.01296 1.08502 1.44150 1.87501 2.08237 2.42017 2.79998 3.12634 3.34807 3.60273 3.73173 3.91119 3.99475 4.19552 4.26119 4.45106 4.62494 4.66905 4.78436 4.87312 4.95079 4.96640 5.11716 5.14261 5.32184 5.35555 5.42619 5.54924 5.69732 5.72036 5.76684 5.85467 5.92928 5.94191 6.27418 6.31818 6.77354 6.96349 7.32706 7.50685 7.73578 8.37115 10.05447 10.40633 Molecular weight = 328.10amu Principal moments of inertia in cm(-1) A = 0.041427 B = 0.002029 C = 0.001968 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 675.726163 B =13798.252985 C =14225.047965 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.661 6.661 2 C 0.490 3.510 3 O -0.680 6.680 4 C 0.037 3.963 5 N -0.307 5.307 6 C 0.088 3.912 7 C -0.135 4.135 8 C 0.624 3.376 9 O -0.522 6.522 10 N -0.665 5.665 11 C 0.193 3.807 12 C -0.143 4.143 13 C -0.030 4.030 14 C -0.056 4.056 15 C -0.113 4.113 16 C 0.318 3.682 17 O -0.681 6.681 18 O -0.683 6.683 19 C -0.079 4.079 20 C -0.039 4.039 21 C -0.075 4.075 22 C -0.098 4.098 23 N -0.232 5.232 24 N -0.013 5.013 25 H 0.102 0.898 26 H 0.106 0.894 27 H 0.198 0.802 28 H 0.426 0.574 29 H 0.147 0.853 30 H 0.171 0.829 31 H 0.171 0.829 32 H 0.331 0.669 33 H 0.331 0.669 34 H 0.177 0.823 35 H 0.146 0.854 36 H 0.157 0.843 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.764 -22.249 -2.116 22.851 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 -0.574 6.574 2 C 0.322 3.678 3 O -0.595 6.595 4 C -0.086 4.086 5 N -0.089 5.089 6 C -0.072 4.072 7 C -0.274 4.274 8 C 0.412 3.588 9 O -0.396 6.396 10 N -0.310 5.310 11 C 0.097 3.903 12 C -0.164 4.164 13 C -0.030 4.030 14 C -0.073 4.073 15 C -0.131 4.131 16 C 0.308 3.692 17 O -0.510 6.510 18 O -0.512 6.512 19 C -0.097 4.097 20 C -0.040 4.040 21 C -0.094 4.094 22 C -0.117 4.117 23 N -0.107 5.107 24 N 0.005 4.995 25 H 0.120 0.880 26 H 0.124 0.876 27 H 0.215 0.785 28 H 0.264 0.736 29 H 0.165 0.835 30 H 0.188 0.812 31 H 0.189 0.811 32 H 0.165 0.835 33 H 0.166 0.834 34 H 0.194 0.806 35 H 0.164 0.836 36 H 0.175 0.825 Dipole moment (debyes) X Y Z Total from point charges -4.789 -20.117 -0.908 20.699 hybrid contribution 0.098 -2.425 -1.587 2.900 sum -4.691 -22.542 -2.495 23.160 Atomic orbital electron populations 1.90761 1.16814 1.89347 1.60475 1.18086 0.86854 0.85155 0.77741 1.90750 1.73914 1.31858 1.62969 1.23930 0.91618 0.88779 1.04265 1.50350 1.22908 1.17115 1.18549 1.23282 0.99251 0.88228 0.96487 1.20777 1.02903 1.02038 1.01706 1.16893 0.78370 0.81133 0.82381 1.90781 1.55128 1.69068 1.24656 1.43363 1.31883 1.19412 1.36302 1.17883 0.94943 0.85609 0.91899 1.20897 1.04997 0.90325 1.00228 1.18033 0.98287 0.94632 0.92097 1.20995 0.97518 0.88180 1.00642 1.21064 1.02326 0.99314 0.90366 1.28297 1.02984 0.54064 0.83842 1.93499 1.91318 1.33554 1.32625 1.93492 1.90881 1.31451 1.35354 1.21741 0.96977 0.86827 1.04112 1.17637 1.02787 0.90957 0.92574 1.20933 0.97026 0.90965 1.00475 1.21293 0.98033 0.99154 0.93245 1.74586 1.21317 1.04091 1.10678 1.82150 0.96743 1.09024 1.11627 0.88019 0.87614 0.78484 0.73553 0.83524 0.81220 0.81132 0.83454 0.83405 0.80635 0.83593 0.82539 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 49. 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 -0.66 -21.70 16.62 -20.23 -0.34 -22.04 16 2 C 0.49 14.40 8.09 36.00 0.29 14.70 16 3 O -0.68 -22.15 18.00 -20.23 -0.36 -22.52 16 4 C 0.04 0.78 7.10 -5.20 -0.04 0.74 16 5 N -0.31 -6.16 3.41 -62.24 -0.21 -6.37 16 6 C 0.09 1.41 11.27 -16.82 -0.19 1.23 16 7 C -0.14 -2.14 6.99 -83.55 -0.58 -2.73 16 8 C 0.62 8.17 7.65 -12.49 -0.10 8.08 16 9 O -0.52 -7.37 14.26 5.28 0.08 -7.30 16 10 N -0.67 -6.57 5.30 -10.84 -0.06 -6.63 16 11 C 0.19 1.62 6.28 -83.78 -0.53 1.09 16 12 C -0.14 -0.86 9.69 -38.95 -0.38 -1.24 16 13 C -0.03 -0.18 5.74 -106.77 -0.61 -0.79 16 14 C -0.06 -0.23 9.73 -39.52 -0.38 -0.62 16 15 C -0.11 -0.72 9.65 -39.64 -0.38 -1.10 16 16 C 0.32 2.98 9.78 -38.66 -0.38 2.60 16 17 O -0.68 -10.64 17.20 -57.73 -0.99 -11.63 16 18 O -0.68 -10.79 17.19 -57.73 -0.99 -11.78 16 19 C -0.08 -0.59 9.49 -38.78 -0.37 -0.96 16 20 C -0.04 -0.26 5.74 -106.81 -0.61 -0.87 16 21 C -0.08 -0.50 9.74 -39.48 -0.38 -0.88 16 22 C -0.10 -0.83 8.58 -39.75 -0.34 -1.17 16 23 N -0.23 -4.22 12.04 32.84 0.40 -3.82 16 24 N -0.01 -0.29 12.88 60.35 0.78 0.49 16 25 H 0.10 1.90 8.14 -51.93 -0.42 1.48 16 26 H 0.11 1.81 8.08 -51.93 -0.42 1.39 16 27 H 0.20 2.40 8.06 -52.49 -0.42 1.98 16 28 H 0.43 3.66 8.51 -40.82 -0.35 3.31 16 29 H 0.15 0.53 8.06 -52.48 -0.42 0.11 16 30 H 0.17 0.15 8.06 -52.49 -0.42 -0.27 16 31 H 0.17 1.03 7.73 -52.48 -0.41 0.62 16 32 H 0.33 4.28 8.90 45.56 0.41 4.68 16 33 H 0.33 4.33 8.90 45.56 0.41 4.73 16 34 H 0.18 1.26 7.73 -52.49 -0.41 0.85 16 35 H 0.15 0.65 8.06 -52.49 -0.42 0.23 16 36 H 0.16 1.52 6.18 -52.49 -0.32 1.19 16 LS Contribution 338.85 15.07 5.11 5.11 Total: -1.00 -43.33 338.85 -4.79 -48.12 By element: Atomic # 1 Polarization: 23.51 SS G_CDS: -3.21 Total: 20.30 kcal Atomic # 6 Polarization: 23.06 SS G_CDS: -4.98 Total: 18.07 kcal Atomic # 7 Polarization: -17.24 SS G_CDS: 0.90 Total: -16.34 kcal Atomic # 8 Polarization: -72.66 SS G_CDS: -2.61 Total: -75.27 kcal Total LS contribution 5.11 Total: 5.11 kcal Total: -43.33 -4.79 -48.12 kcal The number of atoms in the molecule is 36 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. REAL300009850706.mol2 37 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 148.364 kcal (2) G-P(sol) polarization free energy of solvation -43.330 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 105.034 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.791 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.121 kcal (6) G-S(sol) free energy of system = (1) + (5) 100.242 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.92 seconds