Wall clock time and date at job start Mon Jan 13 2020 17:56:09 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 1.21290 * 1 3 3 C 1.50697 * 120.00456 * 2 1 4 4 C 1.53006 * 109.46954 * 0.02562 * 3 2 1 5 5 C 1.50705 * 109.47164 * 179.97438 * 4 3 2 6 6 C 1.38062 * 120.14109 * 265.00371 * 5 4 3 7 7 C 1.38394 * 120.05186 * 179.97438 * 6 5 4 8 8 C 1.38363 * 120.38508 * 359.97438 * 7 6 5 9 9 C 1.37978 * 120.07165 * 359.97438 * 8 7 6 10 10 C 1.39082 * 120.14013 * 84.72828 * 5 4 3 11 Xx 1.57025 * 132.97595 * 0.58837 * 10 5 4 12 11 O 1.42005 * 126.47651 * 359.40490 * 11 10 5 13 12 O 1.42113 * 107.04375 * 179.60119 * 11 10 5 14 13 C 1.42659 * 108.78206 * 359.80971 * 13 11 10 15 14 N 1.34778 * 119.99488 * 180.02562 * 2 1 3 16 15 C 1.39833 * 120.00362 * 354.72398 * 15 2 1 17 16 C 1.38963 * 119.95698 * 326.42713 * 16 15 2 18 17 C 1.37883 * 120.04985 * 179.72639 * 17 16 15 19 18 C 1.39353 * 119.95238 * 0.53944 * 18 17 16 20 19 C 1.48440 * 120.04813 * 179.74907 * 19 18 17 21 20 N 1.32857 * 126.66441 * 179.66900 * 20 19 18 22 21 N 1.28927 * 107.55194 * 179.83795 * 21 20 19 23 22 N 1.28737 * 109.11393 * 0.43076 * 22 21 20 24 23 N 1.28930 * 109.10441 * 359.72935 * 23 22 21 25 24 C 1.39347 * 119.90430 * 359.73351 * 19 18 17 26 25 C 1.37877 * 119.95771 * 359.97438 * 25 19 18 27 26 H 1.09002 * 109.47285 * 240.00568 * 3 2 1 28 27 H 1.08998 * 109.47377 * 119.99788 * 3 2 1 29 28 H 1.09001 * 109.47603 * 300.00389 * 4 3 2 30 29 H 1.09002 * 109.46778 * 60.00114 * 4 3 2 31 30 H 1.07999 * 119.97726 * 359.97438 * 6 5 4 32 31 H 1.08005 * 119.80915 * 180.02562 * 7 6 5 33 32 H 1.07996 * 119.96923 * 180.02562 * 8 7 6 34 33 H 0.96705 * 113.99740 * 180.20104 * 12 11 10 35 34 H 1.08999 * 109.50133 * 240.01521 * 14 13 11 36 35 H 1.08999 * 109.46624 * 119.96873 * 14 13 11 37 36 H 0.97003 * 119.99445 * 174.72168 * 15 2 1 38 37 H 1.08007 * 119.97536 * 359.97215 * 17 16 15 39 38 H 1.08002 * 120.02268 * 180.29154 * 18 17 16 40 39 H 1.08003 * 120.01870 * 179.97438 * 25 19 18 41 40 H 1.08005 * 119.97804 * 179.97438 * 26 25 19 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 1.2129 0.0000 0.0000 3 6 1.9665 1.3050 0.0000 4 6 0.9723 2.4680 0.0006 5 6 1.7259 3.7731 0.0013 6 6 1.9825 4.4249 1.1910 7 6 2.6752 5.6230 1.1895 8 6 3.1152 6.1755 -0.0003 9 6 2.8653 5.5326 -1.1953 10 6 2.1707 4.3233 -1.1962 11 8 1.4188 2.6870 -3.1687 12 8 2.7021 4.8527 -3.4833 13 6 3.2045 5.8727 -2.6217 14 7 1.8867 -1.1673 -0.0005 15 6 1.1919 -2.3757 0.1103 16 6 0.0333 -2.4425 0.8746 17 6 -0.6564 -3.6317 0.9806 18 6 -0.1846 -4.7700 0.3297 19 6 -0.9224 -6.0527 0.4470 20 7 -0.5968 -7.2098 -0.1191 21 7 -1.4855 -8.0765 0.2289 22 7 -2.3589 -7.5054 0.9828 23 7 -2.0397 -6.2654 1.1337 24 6 0.9806 -4.7023 -0.4316 25 6 1.6639 -3.5097 -0.5399 26 1 2.5931 1.3628 -0.8900 27 1 2.5931 1.3628 0.8900 28 1 0.3452 2.4106 -0.8891 29 1 0.3460 2.4101 0.8909 30 1 1.6425 3.9994 2.1236 31 1 2.8741 6.1293 2.1225 32 1 3.6554 7.1106 0.0064 33 1 1.4543 2.5813 -4.1293 34 1 2.7517 6.8282 -2.8863 35 1 4.2868 5.9403 -2.7314 36 1 2.8536 -1.1690 -0.0778 37 1 -0.3294 -1.5612 1.3828 38 1 -1.5594 -3.6819 1.5709 39 1 1.3481 -5.5835 -0.9365 40 1 2.5672 -3.4569 -1.1295 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 REAL300019666882.mol2 41 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 17:56:09 Heat of formation + Delta-G solvation = 182.266546 kcal Electronic energy + Delta-G solvation = -28526.726141 eV Core-core repulsion = 24157.363805 eV Total energy + Delta-G solvation = -4369.362336 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 337.131 amu Computer time = 12.01 seconds Orbital eigenvalues (eV) -41.04506 -40.76641 -40.25850 -38.15604 -35.86777 -34.79292 -34.41346 -32.47413 -31.43047 -31.13521 -30.84167 -30.31905 -30.20128 -27.79688 -26.15589 -25.43160 -22.93657 -22.50943 -22.27508 -21.30867 -20.58858 -20.01328 -19.66927 -17.69499 -17.29625 -16.81349 -16.70192 -15.85509 -15.60672 -15.40239 -15.30952 -14.91756 -14.63233 -14.30145 -14.13691 -14.07150 -13.91529 -13.71726 -13.51325 -13.43970 -13.12134 -12.80162 -12.57126 -12.33781 -12.31567 -11.98301 -11.56176 -11.45986 -10.93368 -10.90727 -10.29917 -10.25648 -10.18713 -10.05767 -9.78590 -9.45779 -9.16628 -8.98349 -8.51957 -8.43590 -8.42107 -8.40648 -7.00025 -5.93866 -2.33476 0.00590 0.07584 1.55230 1.92792 2.44195 2.54989 2.96354 3.46399 3.55429 3.82254 3.99374 3.99829 4.10185 4.30796 4.47293 4.49752 4.62796 4.69352 4.82569 4.91680 5.01838 5.06053 5.07739 5.12951 5.22862 5.29761 5.30937 5.39215 5.44511 5.50709 5.53486 5.69839 5.86613 5.90468 6.02132 6.10062 6.48814 6.61744 6.66467 6.84805 6.96686 6.97692 7.37572 7.45671 7.63282 7.91988 7.98448 8.07269 8.51682 11.28251 Molecular weight = 337.13amu Principal moments of inertia in cm(-1) A = 0.025986 B = 0.001992 C = 0.001921 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1077.234741 B =14054.896490 C =14575.027854 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.517 6.517 2 C 0.512 3.488 3 C -0.134 4.134 4 C -0.070 4.070 5 C -0.078 4.078 6 C -0.085 4.085 7 C -0.097 4.097 8 C -0.104 4.104 9 C -0.077 4.077 10 C 0.256 3.744 11 O -0.536 6.536 12 O -0.462 6.462 13 C 0.091 3.909 14 N -0.669 5.669 15 C 0.119 3.881 16 C -0.118 4.118 17 C -0.086 4.086 18 C 0.036 3.964 19 C 0.081 3.919 20 N -0.372 5.372 21 N -0.192 5.192 22 N -0.192 5.192 23 N -0.371 5.371 24 C -0.086 4.086 25 C -0.143 4.143 26 H 0.102 0.898 27 H 0.099 0.901 28 H 0.102 0.898 29 H 0.097 0.903 30 H 0.164 0.836 31 H 0.153 0.847 32 H 0.160 0.840 33 H 0.356 0.644 34 H 0.069 0.931 35 H 0.068 0.932 36 H 0.407 0.593 37 H 0.129 0.871 38 H 0.132 0.868 39 H 0.133 0.867 40 H 0.121 0.879 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 16.789 34.731 3.145 38.704 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 -0.391 6.391 2 C 0.300 3.700 3 C -0.174 4.174 4 C -0.108 4.108 5 C -0.078 4.078 6 C -0.102 4.102 7 C -0.114 4.114 8 C -0.122 4.122 9 C -0.078 4.078 10 C 0.241 3.759 11 O -0.369 6.369 12 O -0.402 6.402 13 C 0.009 3.991 14 N -0.314 5.314 15 C 0.025 3.975 16 C -0.138 4.138 17 C -0.107 4.107 18 C 0.032 3.968 19 C -0.197 4.197 20 N -0.237 5.237 21 N -0.183 5.183 22 N -0.183 5.183 23 N -0.236 5.236 24 C -0.107 4.107 25 C -0.164 4.164 26 H 0.120 0.880 27 H 0.117 0.883 28 H 0.121 0.879 29 H 0.115 0.885 30 H 0.182 0.818 31 H 0.170 0.830 32 H 0.178 0.822 33 H 0.193 0.807 34 H 0.087 0.913 35 H 0.086 0.914 36 H 0.242 0.758 37 H 0.147 0.853 38 H 0.150 0.850 39 H 0.151 0.849 40 H 0.139 0.861 Dipole moment (debyes) X Y Z Total from point charges 15.242 33.700 3.743 37.175 hybrid contribution 0.914 0.460 -1.273 1.633 sum 16.156 34.159 2.470 37.868 Atomic orbital electron populations 1.90767 1.13748 1.87266 1.47354 1.20563 0.88366 0.85126 0.75994 1.21637 0.99115 0.91447 1.05206 1.20469 0.96720 0.86822 1.06744 1.20638 0.99751 1.00095 0.87363 1.21267 0.99157 0.94999 0.94804 1.21513 0.95787 0.95075 0.99072 1.21091 1.00903 1.01026 0.89151 1.23329 0.96446 0.89704 0.98335 1.30724 1.00815 0.85591 0.58746 1.93481 1.78877 1.38494 1.26060 1.94972 1.78376 1.37789 1.29093 1.20581 0.98851 0.94921 0.84732 1.43400 1.10462 1.04518 1.73002 1.17623 0.95589 0.84950 0.99306 1.20884 0.95477 0.98150 0.99288 1.21087 0.99757 0.90892 0.98963 1.17667 0.93147 0.89791 0.96194 1.23737 0.97215 0.94412 1.04298 1.74839 1.24945 0.99083 1.24863 1.77919 1.01078 1.25390 1.13918 1.77927 1.23273 0.99954 1.17129 1.74854 1.13696 1.11532 1.23561 1.20982 0.94228 0.97305 0.98194 1.20674 1.01824 0.92328 1.01525 0.88008 0.88254 0.87918 0.88474 0.81848 0.82967 0.82220 0.80672 0.91348 0.91419 0.75767 0.85290 0.85031 0.84942 0.86064 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 145. 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 -8.45 13.68 5.55 0.08 -8.37 16 2 C 0.51 6.21 7.56 -10.99 -0.08 6.12 16 3 C -0.13 -1.02 5.68 -27.88 -0.16 -1.18 16 4 C -0.07 -0.55 4.62 -27.88 -0.13 -0.68 16 5 C -0.08 -0.47 5.16 -104.37 -0.54 -1.00 16 6 C -0.08 -0.22 9.68 -39.59 -0.38 -0.60 16 7 C -0.10 -0.13 10.04 -39.48 -0.40 -0.52 16 8 C -0.10 -0.25 10.04 -39.63 -0.40 -0.65 16 9 C -0.08 -0.47 6.31 -104.35 -0.66 -1.13 16 10 C 0.26 2.15 9.97 -38.81 -0.39 1.77 16 11 O -0.54 -7.64 17.75 -56.57 -1.00 -8.65 16 12 O -0.46 -6.47 15.05 -56.57 -0.85 -7.32 16 13 C 0.09 0.76 7.74 35.91 0.28 1.04 16 14 N -0.67 -7.86 5.33 -9.84 -0.05 -7.91 16 15 C 0.12 1.90 6.28 -83.67 -0.53 1.38 16 16 C -0.12 -2.14 8.64 -39.44 -0.34 -2.48 16 17 C -0.09 -1.83 9.69 -39.30 -0.38 -2.21 16 18 C 0.04 0.86 5.88 -104.87 -0.62 0.24 16 19 C 0.08 2.37 7.93 -156.43 -1.24 1.13 16 20 N -0.37 -11.47 12.15 32.13 0.39 -11.08 16 21 N -0.19 -6.20 13.45 60.35 0.81 -5.39 16 22 N -0.19 -6.21 13.46 60.35 0.81 -5.39 16 23 N -0.37 -11.52 12.15 32.13 0.39 -11.13 16 24 C -0.09 -1.75 9.69 -39.30 -0.38 -2.13 16 25 C -0.14 -2.33 9.95 -39.44 -0.39 -2.72 16 26 H 0.10 0.79 8.14 -51.93 -0.42 0.37 16 27 H 0.10 0.43 8.14 -51.93 -0.42 0.01 16 28 H 0.10 1.15 7.30 -51.93 -0.38 0.78 16 29 H 0.10 0.67 8.01 -51.93 -0.42 0.25 16 30 H 0.16 0.05 8.06 -52.49 -0.42 -0.38 16 31 H 0.15 -0.24 8.06 -52.48 -0.42 -0.66 16 32 H 0.16 -0.06 8.06 -52.49 -0.42 -0.49 16 33 H 0.36 4.21 9.30 45.56 0.42 4.64 16 34 H 0.07 0.47 8.14 -51.93 -0.42 0.05 16 35 H 0.07 0.46 8.14 -51.93 -0.42 0.04 16 36 H 0.41 3.21 8.82 -40.82 -0.36 2.85 16 37 H 0.13 2.23 6.42 -52.48 -0.34 1.89 16 38 H 0.13 2.85 7.88 -52.49 -0.41 2.43 16 39 H 0.13 2.69 7.88 -52.48 -0.41 2.28 16 40 H 0.12 1.55 8.06 -52.48 -0.42 1.12 16 LS Contribution 358.27 15.07 5.40 5.40 Total: -1.00 -42.25 358.27 -6.04 -48.28 By element: Atomic # 1 Polarization: 20.47 SS G_CDS: -5.28 Total: 15.19 kcal Atomic # 6 Polarization: 3.09 SS G_CDS: -6.73 Total: -3.64 kcal Atomic # 7 Polarization: -43.25 SS G_CDS: 2.35 Total: -40.90 kcal Atomic # 8 Polarization: -22.55 SS G_CDS: -1.78 Total: -24.33 kcal Total LS contribution 5.40 Total: 5.40 kcal Total: -42.25 -6.04 -48.28 kcal The number of atoms in the molecule is 40 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. REAL300019666882.mol2 41 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 230.551 kcal (2) G-P(sol) polarization free energy of solvation -42.248 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 188.303 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.036 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.285 kcal (6) G-S(sol) free energy of system = (1) + (5) 182.267 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.01 seconds