Wall clock time and date at job start Mon Jan 13 2020 19:34:12 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 1.21564 * 1 3 3 N 1.34774 * 119.99737 * 2 1 4 4 C 1.39877 * 119.99960 * 4.14701 * 3 2 1 5 5 C 1.38975 * 120.08923 * 144.87083 * 4 3 2 6 6 C 1.38259 * 120.48256 * 180.02562 * 5 4 3 7 7 C 1.38099 * 120.15223 * 359.96770 * 6 5 4 8 8 C 1.50457 * 120.25800 * 179.74311 * 7 6 5 9 9 C 1.52596 * 111.17775 * 157.00548 * 8 7 6 10 10 O 1.43317 * 110.32931 * 55.87431 * 9 8 7 11 Xx 1.43354 * 111.34779 * 294.33717 * 10 9 8 12 11 O 1.42000 * 122.03226 * 221.27185 * 11 10 9 13 12 C 1.39535 * 119.45388 * 359.92605 * 7 6 5 14 13 C 1.38727 * 120.65323 * 359.86795 * 13 7 6 15 14 C 1.47826 * 120.00003 * 180.02562 * 2 1 3 16 15 C 1.39604 * 120.10976 * 180.27156 * 15 2 1 17 16 C 1.38017 * 119.99612 * 180.27121 * 16 15 2 18 17 C 1.38207 * 120.23588 * 359.45818 * 17 16 15 19 18 C 1.39021 * 120.21600 * 0.27131 * 18 17 16 20 19 N 1.39847 * 119.99987 * 180.02562 * 19 18 17 21 20 C 1.38295 * 119.99508 * 146.17117 * 20 19 18 22 21 N 1.33235 * 126.72760 * 4.29116 * 21 20 19 23 22 N 1.28920 * 107.50214 * 179.89418 * 22 21 20 24 23 N 1.28703 * 109.22594 * 0.37325 * 23 22 21 25 24 N 1.28932 * 109.21495 * 359.76528 * 24 23 22 26 25 C 1.38626 * 119.99975 * 0.02562 * 19 18 17 27 26 H 0.97006 * 120.00161 * 184.13993 * 3 2 1 28 27 H 1.08001 * 119.76142 * 0.08543 * 5 4 3 29 28 H 1.08002 * 119.92470 * 179.97438 * 6 5 4 30 29 H 1.08993 * 109.13819 * 277.44673 * 8 7 6 31 30 H 1.09006 * 109.13593 * 36.62858 * 8 7 6 32 31 H 1.08994 * 109.32132 * 176.13563 * 9 8 7 33 32 H 1.09001 * 109.32777 * 295.60976 * 9 8 7 34 33 H 0.96699 * 113.99975 * 359.97438 * 12 11 10 35 34 H 1.08007 * 120.27976 * 180.13851 * 14 13 7 36 35 H 1.08001 * 119.99812 * 0.02562 * 16 15 2 37 36 H 1.08008 * 119.88654 * 179.72572 * 17 16 15 38 37 H 1.07995 * 119.89433 * 180.29484 * 18 17 16 39 38 H 0.96993 * 120.00156 * 326.17607 * 20 19 18 40 39 H 1.07997 * 120.11572 * 180.02562 * 26 19 18 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 1.2156 0.0000 0.0000 3 7 1.8895 1.1672 0.0000 4 6 1.1928 2.3770 0.0876 5 6 1.7396 3.4470 0.7858 6 6 1.0578 4.6462 0.8780 7 6 -0.1758 4.7910 0.2744 8 6 -0.9225 6.0931 0.3781 9 6 -1.9234 6.2470 -0.7633 10 8 -2.8211 5.1301 -0.7924 11 8 -2.6821 2.9470 -1.9947 12 6 -0.7256 3.7186 -0.4289 13 6 -0.0443 2.5142 -0.5285 14 6 1.9548 -1.2802 -0.0006 15 6 3.3508 -1.2829 0.0052 16 6 4.0385 -2.4795 -0.0011 17 6 3.3501 -3.6779 -0.0016 18 6 1.9599 -3.6861 -0.0017 19 7 1.2679 -4.9014 -0.0017 20 6 0.0611 -5.0098 0.6650 21 7 -0.6007 -4.0301 1.2792 22 7 -1.6773 -4.5394 1.7727 23 7 -1.7144 -5.7969 1.5010 24 7 -0.6646 -6.1159 0.8239 25 6 1.2597 -2.4897 -0.0017 26 1 2.8576 1.1684 -0.0606 27 1 2.7047 3.3413 1.2590 28 1 1.4910 5.4717 1.4232 29 1 -1.4561 6.1244 1.3280 30 1 -0.2101 6.9174 0.3412 31 1 -2.4940 7.1648 -0.6214 32 1 -1.3856 6.3023 -1.7098 33 1 -3.5500 3.1854 -2.3483 34 1 -0.4745 1.6888 -1.0763 35 1 3.8926 -0.3486 0.0104 36 1 5.1186 -2.4795 -0.0011 37 1 3.8938 -4.6110 -0.0017 38 1 1.6343 -5.6681 -0.4693 39 1 0.1797 -2.4940 -0.0013 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 REAL300019841812.mol2 40 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 19:34:12 Heat of formation + Delta-G solvation = 206.456615 kcal Electronic energy + Delta-G solvation = -29445.024016 eV Core-core repulsion = 25011.284730 eV Total energy + Delta-G solvation = -4433.739287 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 338.127 amu Computer time = 4.77 seconds Orbital eigenvalues (eV) -41.16048 -40.99147 -39.60481 -38.48199 -36.15052 -35.18591 -34.56395 -32.05394 -31.75047 -31.16630 -30.93909 -30.64349 -29.68903 -28.23442 -27.46730 -24.62157 -23.32218 -23.02820 -22.40057 -21.30364 -20.91551 -20.33994 -19.98297 -18.30969 -17.31781 -16.56422 -16.26095 -16.04026 -15.87029 -15.70660 -15.31660 -15.04973 -14.66786 -14.37716 -14.29429 -14.14219 -13.94595 -13.79216 -13.61552 -13.43573 -13.33358 -12.67544 -12.53254 -12.32714 -12.26055 -12.13181 -11.74580 -11.11226 -10.83640 -10.58076 -10.20968 -10.17811 -10.07328 -9.73711 -9.61754 -9.08512 -8.89360 -8.70827 -8.54550 -8.44512 -8.38834 -8.32074 -6.55731 -5.34284 -1.83253 0.34208 0.53506 1.00441 1.65121 2.53761 2.66646 3.01713 3.73426 3.96842 3.97835 4.01671 4.29760 4.33287 4.47928 4.49191 4.53003 4.60171 4.81103 4.88729 4.92932 5.09529 5.14637 5.16892 5.26783 5.39258 5.48422 5.55250 5.57958 5.65283 5.69127 5.73764 5.84221 6.03209 6.18981 6.33868 6.41662 6.46107 6.56524 6.68327 7.01206 7.04282 7.25650 7.60136 7.89977 7.93978 8.25336 8.35380 8.64373 11.31144 Molecular weight = 338.13amu Principal moments of inertia in cm(-1) A = 0.013479 B = 0.002915 C = 0.002521 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2076.847423 B = 9604.568184 C =11104.339812 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.490 6.490 2 C 0.560 3.440 3 N -0.669 5.669 4 C 0.195 3.805 5 C -0.140 4.140 6 C -0.061 4.061 7 C -0.105 4.105 8 C -0.102 4.102 9 C 0.047 3.953 10 O -0.438 6.438 11 O -0.592 6.592 12 C 0.256 3.744 13 C -0.119 4.119 14 C -0.117 4.117 15 C -0.135 4.135 16 C -0.100 4.100 17 C -0.147 4.147 18 C 0.203 3.797 19 N -0.635 5.635 20 C 0.287 3.713 21 N -0.401 5.401 22 N -0.180 5.180 23 N -0.183 5.183 24 N -0.411 5.411 25 C -0.070 4.070 26 H 0.419 0.581 27 H 0.154 0.846 28 H 0.163 0.837 29 H 0.091 0.909 30 H 0.090 0.910 31 H 0.107 0.893 32 H 0.054 0.946 33 H 0.342 0.658 34 H 0.183 0.817 35 H 0.118 0.882 36 H 0.126 0.874 37 H 0.126 0.874 38 H 0.412 0.588 39 H 0.160 0.840 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 18.118 23.159 -3.309 29.590 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 -0.363 6.363 2 C 0.350 3.650 3 N -0.317 5.317 4 C 0.098 3.902 5 C -0.160 4.160 6 C -0.080 4.080 7 C -0.106 4.106 8 C -0.139 4.139 9 C -0.037 4.037 10 O -0.378 6.378 11 O -0.422 6.422 12 C 0.241 3.759 13 C -0.139 4.139 14 C -0.121 4.121 15 C -0.156 4.156 16 C -0.118 4.118 17 C -0.170 4.170 18 C 0.101 3.899 19 N -0.266 5.266 20 C -0.082 4.082 21 N -0.269 5.269 22 N -0.173 5.173 23 N -0.175 5.175 24 N -0.278 5.278 25 C -0.092 4.092 26 H 0.258 0.742 27 H 0.172 0.828 28 H 0.180 0.820 29 H 0.110 0.890 30 H 0.109 0.891 31 H 0.123 0.877 32 H 0.072 0.928 33 H 0.177 0.823 34 H 0.200 0.800 35 H 0.135 0.865 36 H 0.144 0.856 37 H 0.144 0.856 38 H 0.249 0.751 39 H 0.178 0.822 Dipole moment (debyes) X Y Z Total from point charges 16.564 22.605 -2.412 28.128 hybrid contribution 0.330 -0.129 -1.113 1.169 sum 16.894 22.477 -3.525 28.338 Atomic orbital electron populations 1.90904 1.13246 1.86702 1.45412 1.18701 0.87487 0.83447 0.75336 1.43505 1.10968 1.03148 1.74087 1.17241 0.90977 0.87002 0.94962 1.21273 1.02621 0.92511 0.99628 1.20704 0.90031 0.98401 0.98840 1.20210 0.94698 0.97368 0.98348 1.21470 0.97589 0.92566 1.02269 1.22385 0.92351 0.93276 0.95655 1.95061 1.26107 1.21654 1.94970 1.93552 1.38388 1.39750 1.70502 1.29517 0.60803 0.92807 0.92728 1.21418 0.93125 0.98336 1.00983 1.19320 0.93250 0.91703 1.07825 1.20898 0.92346 0.98080 1.04278 1.20665 0.99389 0.91443 1.00334 1.21026 0.92219 0.98903 1.04815 1.17576 0.90311 0.85913 0.96077 1.40056 1.19394 1.10687 1.56463 1.22783 0.91816 0.90667 1.02961 1.75109 1.04968 1.28144 1.18678 1.77921 1.13852 1.03718 1.21787 1.77902 1.15437 1.09005 1.15175 1.75085 1.04503 1.25667 1.22586 1.21557 1.02887 0.89152 0.95637 0.74218 0.82840 0.82000 0.89041 0.89126 0.87662 0.92807 0.82290 0.80011 0.86458 0.85559 0.85631 0.75148 0.82220 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 63. 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 -0.49 -9.97 13.82 5.31 0.07 -9.89 16 2 C 0.56 8.63 7.61 -12.34 -0.09 8.53 16 3 N -0.67 -6.69 5.28 -10.70 -0.06 -6.75 16 4 C 0.19 1.97 6.29 -83.68 -0.53 1.45 16 5 C -0.14 -0.85 9.95 -39.30 -0.39 -1.24 16 6 C -0.06 -0.34 9.72 -39.62 -0.39 -0.72 16 7 C -0.10 -0.95 5.79 -104.31 -0.60 -1.55 16 8 C -0.10 -0.76 5.95 -28.21 -0.17 -0.93 16 9 C 0.05 0.49 7.08 36.95 0.26 0.75 16 10 O -0.44 -7.43 14.34 -57.22 -0.82 -8.25 16 11 O -0.59 -11.99 17.84 -57.22 -1.02 -13.01 16 12 C 0.26 3.48 9.43 -38.92 -0.37 3.11 16 13 C -0.12 -1.63 8.51 -39.16 -0.33 -1.97 16 14 C -0.12 -1.82 5.87 -104.99 -0.62 -2.44 16 15 C -0.14 -1.51 9.54 -39.15 -0.37 -1.88 16 16 C -0.10 -1.11 10.02 -39.67 -0.40 -1.51 16 17 C -0.15 -2.05 9.96 -39.30 -0.39 -2.44 16 18 C 0.20 3.81 6.38 -83.77 -0.53 3.28 16 19 N -0.64 -13.67 5.48 -11.39 -0.06 -13.73 16 20 C 0.29 8.01 8.81 -321.05 -2.83 5.18 16 21 N -0.40 -12.12 9.76 30.00 0.29 -11.83 16 22 N -0.18 -5.81 13.45 60.35 0.81 -5.00 16 23 N -0.18 -5.85 13.45 60.35 0.81 -5.04 16 24 N -0.41 -12.38 12.48 30.00 0.37 -12.01 16 25 C -0.07 -1.40 8.38 -38.97 -0.33 -1.72 16 26 H 0.42 2.42 6.86 -40.82 -0.28 2.14 16 27 H 0.15 0.40 8.06 -52.49 -0.42 -0.02 16 28 H 0.16 0.27 8.06 -52.49 -0.42 -0.16 16 29 H 0.09 0.67 8.14 -51.93 -0.42 0.25 16 30 H 0.09 0.34 8.12 -51.93 -0.42 -0.08 16 31 H 0.11 0.86 8.14 -51.93 -0.42 0.43 16 32 H 0.05 0.54 8.14 -51.93 -0.42 0.12 16 33 H 0.34 5.89 9.26 45.56 0.42 6.31 16 34 H 0.18 3.14 6.23 -52.48 -0.33 2.81 16 35 H 0.12 0.77 6.41 -52.49 -0.34 0.43 16 36 H 0.13 0.96 8.06 -52.48 -0.42 0.54 16 37 H 0.13 1.46 8.06 -52.49 -0.42 1.04 16 38 H 0.41 7.54 8.94 -40.82 -0.36 7.17 16 39 H 0.16 3.97 5.76 -52.49 -0.30 3.67 16 LS Contribution 343.42 15.07 5.18 5.18 Total: -1.00 -42.70 343.42 -7.07 -49.77 By element: Atomic # 1 Polarization: 29.22 SS G_CDS: -4.57 Total: 24.65 kcal Atomic # 6 Polarization: 13.98 SS G_CDS: -8.07 Total: 5.91 kcal Atomic # 7 Polarization: -56.52 SS G_CDS: 2.17 Total: -54.35 kcal Atomic # 8 Polarization: -29.38 SS G_CDS: -1.77 Total: -31.15 kcal Total LS contribution 5.18 Total: 5.18 kcal Total: -42.70 -7.07 -49.77 kcal The number of atoms in the molecule is 39 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. REAL300019841812.mol2 40 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 256.226 kcal (2) G-P(sol) polarization free energy of solvation -42.703 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 213.523 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.066 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.769 kcal (6) G-S(sol) free energy of system = (1) + (5) 206.457 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.77 seconds