Wall clock time and date at job start Mon Jan 13 2020 18:41:25 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 * 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 1.21518 * 1 3 3 C 1.48098 * 120.00445 * 2 1 4 4 C 1.39531 * 120.02384 * 129.41805 * 3 2 1 5 5 C 1.37868 * 119.97838 * 179.97438 * 4 3 2 6 6 C 1.39342 * 120.02572 * 0.25847 * 5 4 3 7 Xx 1.56995 * 119.97941 * 179.72033 * 6 5 4 8 7 O 1.42003 * 120.00227 * 359.97438 * 7 6 5 9 8 O 1.42002 * 119.99943 * 179.97438 * 7 6 5 10 9 C 1.39340 * 120.04250 * 359.48990 * 6 5 4 11 10 C 1.37879 * 120.01920 * 0.50779 * 10 6 5 12 11 N 1.34776 * 120.00020 * 180.02562 * 2 1 3 13 12 C 1.46927 * 120.63582 * 183.50389 * 12 2 1 14 13 C 1.52757 * 109.00924 * 233.58484 * 13 12 2 15 14 C 1.53042 * 109.38532 * 305.58445 * 14 13 12 16 15 C 1.53037 * 109.53488 * 61.24223 * 15 14 13 17 16 C 1.50697 * 109.49899 * 178.68490 * 16 15 14 18 17 N 1.32102 * 126.53834 * 59.52247 * 17 16 15 19 18 N 1.28937 * 107.64800 * 179.87592 * 18 17 16 20 19 N 1.28791 * 108.88950 * 0.39656 * 19 18 17 21 20 N 1.28936 * 108.89147 * 359.75237 * 20 19 18 22 21 C 1.46935 * 120.62741 * 3.78473 * 12 2 1 23 22 H 1.08007 * 120.00708 * 0.02562 * 4 3 2 24 23 H 1.08008 * 119.99272 * 179.97438 * 5 4 3 25 24 H 0.96696 * 114.00150 * 179.97438 * 8 7 6 26 25 H 0.96695 * 113.99945 * 179.97438 * 9 7 6 27 26 H 1.07999 * 119.99088 * 180.23171 * 10 6 5 28 27 H 1.08002 * 120.01102 * 179.76987 * 11 10 6 29 28 H 1.08999 * 109.58499 * 353.42206 * 13 12 2 30 29 H 1.09001 * 109.58346 * 113.84074 * 13 12 2 31 30 H 1.09006 * 109.56204 * 185.55191 * 14 13 12 32 31 H 1.08997 * 109.39030 * 65.51504 * 14 13 12 33 32 H 1.08999 * 109.46097 * 301.22770 * 15 14 13 34 33 H 1.08998 * 109.46002 * 181.26187 * 15 14 13 35 34 H 1.09000 * 109.49782 * 58.58667 * 16 15 14 36 35 H 1.08996 * 109.58805 * 246.15418 * 22 12 2 37 36 H 1.08996 * 109.58589 * 6.58535 * 22 12 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 1.2152 0.0000 0.0000 3 6 1.9558 1.2825 0.0000 4 6 2.9692 1.5035 0.9333 5 6 3.6584 2.6976 0.9321 6 6 3.3396 3.6857 0.0028 7 8 5.1513 5.2723 0.9573 8 8 3.7965 6.0546 -0.9406 9 6 2.3313 3.4640 -0.9330 10 6 1.6409 2.2705 -0.9335 11 7 1.8891 -1.1672 -0.0005 12 6 3.3562 -1.1847 0.0767 13 6 3.9057 -2.0115 -1.0843 14 6 3.2588 -3.3984 -1.0712 15 6 1.7453 -3.2587 -1.2493 16 6 1.1127 -4.6264 -1.2687 17 7 1.1637 -5.5302 -0.3067 18 7 0.4996 -6.5616 -0.7036 19 7 0.0427 -6.3335 -1.8860 20 7 0.4064 -5.1523 -2.2534 21 6 1.1708 -2.4462 -0.0846 22 1 3.2142 0.7390 1.6558 23 1 4.4426 2.8690 1.6547 24 1 5.5743 6.1385 0.8814 25 1 4.3304 6.8568 -0.8600 26 1 2.0875 4.2290 -1.6553 27 1 0.8569 2.1003 -1.6566 28 1 3.7377 -0.1658 0.0108 29 1 3.6670 -1.6330 1.0204 30 1 4.9861 -2.1131 -0.9808 31 1 3.6758 -1.5116 -2.0252 32 1 3.4688 -3.8881 -0.1203 33 1 3.6666 -3.9970 -1.8857 34 1 1.5352 -2.7468 -2.1885 35 1 1.2998 -2.9996 0.8456 36 1 0.1109 -2.2594 -0.2570 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300019746810.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 18:41:25 Heat of formation + Delta-G solvation = 161.804693 kcal Electronic energy + Delta-G solvation = -24265.254587 eV Core-core repulsion = 20407.909521 eV Total energy + Delta-G solvation = -3857.345067 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 289.131 amu Computer time = 0.77 seconds Orbital eigenvalues (eV) -41.28535 -41.02550 -39.25119 -37.48621 -33.70750 -32.29655 -32.26692 -31.86280 -31.67381 -31.39990 -30.60475 -28.41030 -25.93419 -24.05779 -23.60541 -23.06923 -21.47605 -20.70415 -19.86971 -19.01193 -17.84809 -16.78357 -16.20526 -15.82188 -15.37286 -15.22025 -14.74865 -14.64367 -14.49198 -14.21318 -14.09513 -13.93709 -13.89291 -13.84059 -13.22239 -12.89077 -12.71232 -12.23102 -11.95782 -11.34316 -10.93013 -10.81177 -10.57374 -10.46169 -10.35745 -10.33043 -10.17387 -10.01655 -9.92090 -9.17224 -8.95356 -8.81373 -8.39806 -8.38238 -7.70111 -5.53281 -2.32089 -0.22227 0.12289 2.09701 2.47363 2.76924 3.51553 3.73487 3.79453 4.00954 4.08495 4.22845 4.50508 4.57300 4.64785 4.84917 4.87875 4.95997 5.04840 5.14823 5.23160 5.30049 5.33347 5.44408 5.47021 5.60166 5.74468 5.82653 5.93826 6.08205 6.12693 6.32419 6.50158 6.61294 7.11705 7.24241 7.42387 7.44980 7.78081 7.95621 8.03255 8.55500 11.31580 Molecular weight = 289.13amu Principal moments of inertia in cm(-1) A = 0.034221 B = 0.003537 C = 0.003415 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 818.002812 B = 7914.746561 C = 8197.885202 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.518 6.518 2 C 0.557 3.443 3 C -0.107 4.107 4 C -0.050 4.050 5 C -0.111 4.111 6 C 0.334 3.666 7 O -0.672 6.672 8 O -0.670 6.670 9 C -0.109 4.109 10 C -0.027 4.027 11 N -0.595 5.595 12 C 0.093 3.907 13 C -0.134 4.134 14 C -0.108 4.108 15 C 0.021 3.979 16 C 0.058 3.942 17 N -0.384 5.384 18 N -0.197 5.197 19 N -0.197 5.197 20 N -0.387 5.387 21 C 0.125 3.875 22 H 0.174 0.826 23 H 0.179 0.821 24 H 0.334 0.666 25 H 0.334 0.666 26 H 0.179 0.821 27 H 0.175 0.825 28 H 0.085 0.915 29 H 0.080 0.920 30 H 0.078 0.922 31 H 0.067 0.933 32 H 0.073 0.927 33 H 0.065 0.935 34 H 0.078 0.922 35 H 0.083 0.917 36 H 0.093 0.907 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.141 17.986 3.744 20.520 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 -0.395 6.395 2 C 0.343 3.657 3 C -0.110 4.110 4 C -0.068 4.068 5 C -0.129 4.129 6 C 0.324 3.676 7 O -0.501 6.501 8 O -0.499 6.499 9 C -0.126 4.126 10 C -0.045 4.045 11 N -0.326 5.326 12 C -0.030 4.030 13 C -0.172 4.172 14 C -0.147 4.147 15 C -0.002 4.002 16 C -0.225 4.225 17 N -0.249 5.249 18 N -0.188 5.188 19 N -0.188 5.188 20 N -0.251 5.251 21 C 0.003 3.997 22 H 0.192 0.808 23 H 0.196 0.804 24 H 0.168 0.832 25 H 0.169 0.831 26 H 0.196 0.804 27 H 0.193 0.807 28 H 0.104 0.896 29 H 0.098 0.902 30 H 0.097 0.903 31 H 0.086 0.914 32 H 0.091 0.909 33 H 0.084 0.916 34 H 0.096 0.904 35 H 0.101 0.899 36 H 0.111 0.889 Dipole moment (debyes) X Y Z Total from point charges 7.263 15.632 3.725 17.634 hybrid contribution 1.627 2.747 -0.046 3.193 sum 8.889 18.379 3.679 20.744 Atomic orbital electron populations 1.90873 1.12701 1.86547 1.49340 1.17935 0.87055 0.82831 0.77901 1.20551 0.96807 0.96523 0.97140 1.21509 0.92694 0.93653 0.98935 1.21580 1.03097 0.88188 0.99989 1.28727 0.84802 0.56585 0.97512 1.93490 1.61583 1.34581 1.60463 1.93495 1.60006 1.36075 1.60360 1.21628 0.93049 0.98172 0.99789 1.21294 0.97623 0.87354 0.98273 1.48168 1.07483 1.06082 1.70906 1.22079 0.79192 1.01405 1.00309 1.21876 1.00355 0.96735 0.98250 1.21521 0.94400 0.95467 1.03268 1.19197 0.93540 0.89521 0.97944 1.24881 1.06648 0.98527 0.92400 1.74562 1.21557 0.99852 1.28930 1.77951 1.12755 1.20185 1.07946 1.77966 1.22820 1.09389 1.08647 1.74640 1.16750 1.05109 1.28624 1.21821 0.97278 0.80863 0.99691 0.80844 0.80360 0.83152 0.83136 0.80359 0.80734 0.89648 0.90185 0.90335 0.91387 0.90867 0.91625 0.90392 0.89900 0.88875 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.52 -8.30 16.47 5.35 0.09 -8.21 16 2 C 0.56 6.57 7.24 -12.21 -0.09 6.48 16 3 C -0.11 -0.82 5.01 -104.89 -0.53 -1.35 16 4 C -0.05 -0.27 7.35 -39.24 -0.29 -0.55 16 5 C -0.11 -0.69 9.74 -39.31 -0.38 -1.07 16 6 C 0.33 2.94 9.79 -38.76 -0.38 2.56 16 7 O -0.67 -9.99 17.23 -57.73 -0.99 -10.98 16 8 O -0.67 -10.09 17.23 -57.73 -0.99 -11.08 16 9 C -0.11 -0.74 9.74 -39.30 -0.38 -1.13 16 10 C -0.03 -0.18 9.72 -39.23 -0.38 -0.56 16 11 N -0.59 -7.09 2.98 -174.05 -0.52 -7.61 16 12 C 0.09 0.77 5.34 -3.93 -0.02 0.75 16 13 C -0.13 -1.33 6.06 -26.83 -0.16 -1.49 16 14 C -0.11 -1.63 5.15 -26.69 -0.14 -1.77 16 15 C 0.02 0.39 2.81 -91.65 -0.26 0.13 16 16 C 0.06 1.50 6.88 -156.72 -1.08 0.42 16 17 N -0.38 -10.78 12.43 32.44 0.40 -10.38 16 18 N -0.20 -6.03 13.47 60.35 0.81 -5.22 16 19 N -0.20 -6.10 13.47 60.35 0.81 -5.29 16 20 N -0.39 -11.31 12.43 32.44 0.40 -10.91 16 21 C 0.13 2.08 5.69 -3.70 -0.02 2.05 16 22 H 0.17 0.55 7.07 -52.48 -0.37 0.18 16 23 H 0.18 0.99 7.75 -52.48 -0.41 0.58 16 24 H 0.33 4.05 8.90 45.56 0.41 4.46 16 25 H 0.33 4.09 8.90 45.56 0.41 4.50 16 26 H 0.18 1.14 7.75 -52.49 -0.41 0.73 16 27 H 0.18 0.94 8.06 -52.49 -0.42 0.52 16 28 H 0.09 0.47 4.56 -51.93 -0.24 0.23 16 29 H 0.08 0.58 8.14 -51.93 -0.42 0.15 16 30 H 0.08 0.61 8.14 -51.93 -0.42 0.19 16 31 H 0.07 0.67 8.14 -51.93 -0.42 0.25 16 32 H 0.07 1.16 8.14 -51.93 -0.42 0.74 16 33 H 0.06 1.07 8.14 -51.93 -0.42 0.65 16 34 H 0.08 1.46 8.14 -51.93 -0.42 1.04 16 35 H 0.08 1.43 8.14 -51.93 -0.42 1.01 16 36 H 0.09 1.76 7.02 -51.93 -0.36 1.40 16 LS Contribution 313.22 15.07 4.72 4.72 Total: -1.00 -40.11 313.22 -3.73 -43.84 By element: Atomic # 1 Polarization: 20.99 SS G_CDS: -4.36 Total: 16.64 kcal Atomic # 6 Polarization: 8.59 SS G_CDS: -4.11 Total: 4.49 kcal Atomic # 7 Polarization: -41.32 SS G_CDS: 1.91 Total: -39.41 kcal Atomic # 8 Polarization: -28.38 SS G_CDS: -1.90 Total: -30.28 kcal Total LS contribution 4.72 Total: 4.72 kcal Total: -40.11 -3.73 -43.84 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. REAL300019746810.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 205.649 kcal (2) G-P(sol) polarization free energy of solvation -40.114 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 165.535 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.730 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.845 kcal (6) G-S(sol) free energy of system = (1) + (5) 161.805 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.77 seconds