Wall clock time and date at job start Mon Jan 13 2020 22:16:37 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 C 2 2 C 1.52997 * 1 3 3 C 1.53003 * 115.56085 * 2 1 4 4 C 1.52995 * 117.50120 * 214.30803 * 2 1 3 5 5 C 1.53002 * 117.50086 * 145.02344 * 4 2 1 6 6 C 1.53002 * 117.51750 * 359.97438 * 4 2 1 7 7 C 1.53001 * 60.00171 * 252.51373 * 4 2 1 8 8 C 1.50705 * 117.49601 * 252.49009 * 7 4 2 9 9 O 1.21918 * 119.99636 * 307.35216 * 8 7 4 10 10 O 1.21927 * 120.00067 * 127.36067 * 8 7 4 11 11 C 1.50692 * 117.50185 * 107.48870 * 7 4 2 12 12 O 1.21284 * 120.00208 * 246.10267 * 11 7 4 13 13 N 1.34774 * 120.00475 * 66.10093 * 11 7 4 14 14 C 1.46932 * 120.62631 * 355.39883 * 13 11 7 15 15 C 1.53188 * 108.89243 * 126.29782 * 14 13 11 16 16 C 1.53357 * 109.15144 * 54.57657 * 15 14 13 17 17 C 1.52994 * 109.41711 * 178.67483 * 16 15 14 18 Xx 1.57002 * 109.47249 * 295.12762 * 17 16 15 19 18 O 1.42005 * 120.00172 * 150.00351 * 18 17 16 20 19 O 1.42005 * 119.99741 * 329.99999 * 18 17 16 21 20 C 1.53043 * 109.60490 * 298.71218 * 16 15 14 22 21 C 1.46925 * 120.63677 * 175.37634 * 13 11 7 23 22 H 1.09002 * 109.47170 * 325.70977 * 1 2 3 24 23 H 1.09005 * 109.46912 * 85.70025 * 1 2 3 25 24 H 1.08992 * 109.47436 * 205.70495 * 1 2 3 26 25 H 1.09004 * 109.47034 * 199.96262 * 3 2 1 27 26 H 1.08999 * 109.47127 * 319.96389 * 3 2 1 28 27 H 1.08999 * 109.47171 * 79.97005 * 3 2 1 29 28 H 1.09006 * 109.47076 * 180.02562 * 5 4 2 30 29 H 1.08996 * 109.46803 * 300.01550 * 5 4 2 31 30 H 1.08997 * 109.47132 * 60.01149 * 5 4 2 32 31 H 1.08998 * 109.47387 * 296.05702 * 6 4 2 33 32 H 1.09003 * 109.46686 * 56.05632 * 6 4 2 34 33 H 1.08998 * 109.47510 * 176.05003 * 6 4 2 35 34 H 1.09002 * 109.58516 * 246.15820 * 14 13 11 36 35 H 1.08998 * 109.58524 * 6.43677 * 14 13 11 37 36 H 1.09001 * 109.49544 * 174.65594 * 15 14 13 38 37 H 1.08997 * 109.50049 * 294.75300 * 15 14 13 39 38 H 1.09002 * 109.41856 * 58.74904 * 16 15 14 40 39 H 1.09000 * 109.47412 * 55.12794 * 17 16 15 41 40 H 1.08996 * 109.46973 * 175.13189 * 17 16 15 42 41 H 0.96695 * 113.99712 * 180.02562 * 19 18 17 43 42 H 0.96705 * 113.99467 * 180.02562 * 20 18 17 44 43 H 1.08995 * 109.49549 * 301.42024 * 21 16 15 45 44 H 1.09003 * 109.49166 * 181.32548 * 21 16 15 46 45 H 1.09000 * 109.58090 * 353.41638 * 22 13 11 47 46 H 1.08998 * 109.58936 * 113.69845 * 22 13 11 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.1901 1.3803 0.0000 4 6 2.2364 -1.1210 -0.7649 5 6 3.5490 -0.7760 -1.4713 6 6 1.3593 -2.1568 -1.4710 7 6 2.2364 -1.1210 0.7651 8 6 3.5293 -0.7815 1.4610 9 8 4.5515 -1.3810 1.1742 10 8 3.5531 0.0924 2.3108 11 6 1.3720 -2.1405 1.4609 12 8 0.4187 -1.7799 2.1183 13 7 1.6581 -3.4531 1.3528 14 6 2.7473 -3.9123 0.4800 15 6 3.7013 -4.7892 1.2970 16 6 2.9035 -5.9192 1.9592 17 6 3.8557 -6.8183 2.7502 18 8 6.1544 -7.8754 2.1938 19 8 4.4357 -7.8255 0.4350 20 6 1.8594 -5.3238 2.9066 21 6 0.8872 -4.4519 2.1056 22 1 -0.3633 0.8491 0.5790 23 1 -0.3633 0.0771 -1.0248 24 1 -0.3634 -0.9259 0.4457 25 1 3.2183 1.2913 -0.3509 26 1 1.6371 2.0475 -0.6611 27 1 2.1854 1.7853 1.0119 28 1 3.9366 -1.6635 -1.9717 29 1 3.3702 0.0073 -2.2079 30 1 4.2753 -0.4259 -0.7378 31 1 0.7815 -2.7093 -0.7301 32 1 0.6805 -1.6506 -2.1574 33 1 1.9909 -2.8483 -2.0286 34 1 2.3343 -4.4922 -0.3454 35 1 3.2882 -3.0515 0.0871 36 1 4.4601 -5.2124 0.6388 37 1 4.1822 -4.1850 2.0662 38 1 2.4026 -6.5078 1.1905 39 1 4.4211 -6.2138 3.4594 40 1 3.2806 -7.5699 3.2908 41 1 6.6909 -8.3083 1.5158 42 1 5.1133 -8.2633 -0.0982 43 1 2.3578 -4.7147 3.6606 44 1 1.3093 -6.1288 3.3938 45 1 0.2026 -3.9472 2.7872 46 1 0.3206 -5.0742 1.4129 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300009850769.mol2 47 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 22:16:37 Heat of formation + Delta-G solvation = -60.535345 kcal Electronic energy + Delta-G solvation = -29738.487499 eV Core-core repulsion = 25670.358150 eV Total energy + Delta-G solvation = -4068.129349 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 299.196 amu Computer time = 2.20 seconds Orbital eigenvalues (eV) -40.74957 -38.75381 -37.16870 -36.04807 -33.96360 -32.38578 -31.55320 -31.25482 -30.94401 -30.36704 -28.59509 -28.07229 -27.31249 -25.62295 -23.65705 -23.29134 -21.70750 -20.62961 -19.38626 -17.59879 -17.16840 -16.08879 -15.57107 -15.40184 -15.20884 -14.48518 -14.38116 -14.20914 -14.08780 -13.86468 -13.67147 -13.41875 -13.29419 -13.07709 -12.70294 -12.67359 -12.56137 -12.31333 -12.05834 -11.94959 -11.78454 -11.61681 -11.54097 -11.41522 -11.29330 -11.14199 -11.03832 -10.82318 -10.62330 -10.12113 -9.68001 -9.65161 -9.58553 -8.80198 -8.60009 -8.58579 -8.34999 -7.71341 -7.57370 -7.16961 -4.94919 -1.30754 3.10632 3.28511 3.63217 3.88020 4.07783 4.26947 4.29340 4.58996 4.79012 4.91219 5.09228 5.15396 5.23445 5.29564 5.33217 5.47962 5.54295 5.61267 5.68815 5.71330 5.73619 5.78389 5.97213 6.05169 6.06351 6.19944 6.26623 6.28280 6.34581 6.39734 6.45259 6.47719 6.50878 6.60241 6.66240 6.72385 6.73382 6.91200 6.96007 7.06934 7.24580 7.75472 7.87734 8.05208 8.71118 10.37954 10.84148 Molecular weight = 299.20amu Principal moments of inertia in cm(-1) A = 0.018248 B = 0.005639 C = 0.005325 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1534.056617 B = 4963.802162 C = 5257.388425 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.116 4.116 2 C -0.081 4.081 3 C -0.108 4.108 4 C -0.105 4.105 5 C -0.117 4.117 6 C -0.117 4.117 7 C -0.192 4.192 8 C 0.539 3.461 9 O -0.674 6.674 10 O -0.674 6.674 11 C 0.576 3.424 12 O -0.544 6.544 13 N -0.615 5.615 14 C 0.106 3.894 15 C -0.128 4.128 16 C -0.149 4.149 17 C 0.389 3.611 18 O -0.732 6.732 19 O -0.716 6.716 20 C -0.113 4.113 21 C 0.118 3.882 22 H 0.055 0.945 23 H 0.047 0.953 24 H 0.067 0.933 25 H 0.058 0.942 26 H 0.046 0.954 27 H 0.069 0.931 28 H 0.052 0.948 29 H 0.046 0.954 30 H 0.085 0.915 31 H 0.053 0.947 32 H 0.055 0.945 33 H 0.059 0.941 34 H 0.060 0.940 35 H 0.125 0.875 36 H 0.096 0.904 37 H 0.082 0.918 38 H 0.123 0.877 39 H 0.140 0.860 40 H 0.135 0.865 41 H 0.325 0.675 42 H 0.324 0.676 43 H 0.086 0.914 44 H 0.089 0.911 45 H 0.102 0.898 46 H 0.070 0.930 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.157 -8.504 -2.431 12.031 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 C -0.173 4.173 2 C -0.082 4.082 3 C -0.165 4.165 4 C -0.106 4.106 5 C -0.173 4.173 6 C -0.174 4.174 7 C -0.197 4.197 8 C 0.372 3.628 9 O -0.589 6.589 10 O -0.588 6.588 11 C 0.367 3.633 12 O -0.421 6.421 13 N -0.350 5.350 14 C -0.016 4.016 15 C -0.166 4.166 16 C -0.167 4.167 17 C 0.346 3.654 18 O -0.562 6.562 19 O -0.546 6.546 20 C -0.152 4.152 21 C -0.005 4.005 22 H 0.074 0.926 23 H 0.066 0.934 24 H 0.086 0.914 25 H 0.077 0.923 26 H 0.065 0.935 27 H 0.088 0.912 28 H 0.071 0.929 29 H 0.065 0.935 30 H 0.104 0.896 31 H 0.072 0.928 32 H 0.074 0.926 33 H 0.078 0.922 34 H 0.079 0.921 35 H 0.143 0.857 36 H 0.114 0.886 37 H 0.101 0.899 38 H 0.141 0.859 39 H 0.158 0.842 40 H 0.153 0.847 41 H 0.159 0.841 42 H 0.158 0.842 43 H 0.105 0.895 44 H 0.107 0.893 45 H 0.121 0.879 46 H 0.088 0.912 Dipole moment (debyes) X Y Z Total from point charges -9.285 -7.489 -0.906 11.963 hybrid contribution 0.882 -1.143 -1.200 1.877 sum -8.403 -8.632 -2.106 12.229 Atomic orbital electron populations 1.21420 0.92713 1.03141 1.00046 1.21488 0.93959 0.91352 1.01357 1.21272 0.99651 0.93393 1.02201 1.21686 0.97896 0.99350 0.91635 1.21450 0.95416 1.00380 1.00090 1.21514 0.98709 0.97424 0.99783 1.23728 1.03463 0.98280 0.94258 1.16966 0.83321 0.81850 0.80674 1.90641 1.34782 1.60987 1.72525 1.90673 1.88206 1.40202 1.39719 1.19630 0.82907 0.81523 0.79244 1.90562 1.29648 1.79824 1.42088 1.48139 1.34980 1.05623 1.46217 1.21963 0.87453 1.00740 0.91425 1.22077 0.98211 0.94623 1.01668 1.22610 0.95699 0.97252 1.01152 1.31947 0.74352 0.88478 0.70647 1.93449 1.42864 1.84181 1.35721 1.93452 1.36585 1.83971 1.40571 1.22071 0.95470 0.99857 0.97773 1.21410 0.93096 0.90209 0.95743 0.92555 0.93407 0.91373 0.92253 0.93534 0.91192 0.92887 0.93462 0.89624 0.92772 0.92587 0.92227 0.92143 0.85731 0.88585 0.89937 0.85870 0.84219 0.84667 0.84150 0.84187 0.89543 0.89289 0.87943 0.91153 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 C -0.12 -2.18 8.37 37.16 0.31 -1.87 16 2 C -0.08 -1.72 2.70 -154.51 -0.42 -2.14 16 3 C -0.11 -2.29 8.39 37.16 0.31 -1.97 16 4 C -0.11 -2.09 1.53 -154.51 -0.24 -2.33 16 5 C -0.12 -2.29 7.79 37.16 0.29 -2.00 16 6 C -0.12 -1.90 7.15 37.16 0.27 -1.63 16 7 C -0.19 -4.57 1.22 -156.81 -0.19 -4.76 16 8 C 0.54 16.02 5.32 36.01 0.19 16.21 16 9 O -0.67 -20.71 15.06 -20.22 -0.30 -21.01 16 10 O -0.67 -22.78 16.98 -20.23 -0.34 -23.13 16 11 C 0.58 12.64 4.69 -10.99 -0.05 12.59 16 12 O -0.54 -12.84 14.22 5.55 0.08 -12.76 16 13 N -0.62 -10.61 2.43 -172.77 -0.42 -11.03 16 14 C 0.11 1.78 4.50 -3.71 -0.02 1.76 16 15 C -0.13 -1.92 5.39 -26.45 -0.14 -2.06 16 16 C -0.15 -1.49 1.96 -90.42 -0.18 -1.67 16 17 C 0.39 3.32 8.82 37.15 0.33 3.65 16 18 O -0.73 -14.21 17.78 -57.73 -1.03 -15.24 16 19 O -0.72 -12.83 16.38 -57.73 -0.95 -13.78 16 20 C -0.11 -0.98 5.36 -26.61 -0.14 -1.12 16 21 C 0.12 1.46 6.42 -3.71 -0.02 1.44 16 22 H 0.06 1.03 8.09 -51.93 -0.42 0.61 16 23 H 0.05 0.76 7.87 -51.93 -0.41 0.35 16 24 H 0.07 1.36 5.21 -51.93 -0.27 1.09 16 25 H 0.06 1.30 5.94 -51.93 -0.31 0.99 16 26 H 0.05 0.81 8.13 -51.93 -0.42 0.38 16 27 H 0.07 1.64 7.60 -51.93 -0.39 1.25 16 28 H 0.05 0.94 7.89 -51.93 -0.41 0.53 16 29 H 0.05 0.81 8.09 -51.93 -0.42 0.39 16 30 H 0.09 2.03 4.90 -51.93 -0.25 1.78 16 31 H 0.05 0.90 5.50 -51.93 -0.29 0.61 16 32 H 0.06 0.82 7.82 -51.93 -0.41 0.41 16 33 H 0.06 0.87 7.76 -51.93 -0.40 0.47 16 34 H 0.06 0.88 7.90 -51.93 -0.41 0.47 16 35 H 0.12 2.55 3.80 -51.93 -0.20 2.35 16 36 H 0.10 1.58 7.72 -51.93 -0.40 1.18 16 37 H 0.08 1.43 8.14 -51.93 -0.42 1.01 16 38 H 0.12 1.27 7.73 -51.93 -0.40 0.87 16 39 H 0.14 0.94 8.14 -51.93 -0.42 0.52 16 40 H 0.14 0.46 8.14 -51.93 -0.42 0.03 16 41 H 0.32 5.64 8.90 45.56 0.41 6.04 16 42 H 0.32 5.35 8.90 45.56 0.41 5.76 16 43 H 0.09 0.83 8.14 -51.93 -0.42 0.40 16 44 H 0.09 0.39 8.14 -51.93 -0.42 -0.03 16 45 H 0.10 1.38 7.03 -51.93 -0.37 1.01 16 46 H 0.07 0.71 8.14 -51.93 -0.42 0.29 16 LS Contribution 348.13 15.07 5.25 5.25 Total: -1.00 -43.52 348.13 -5.32 -48.84 By element: Atomic # 1 Polarization: 36.67 SS G_CDS: -7.90 Total: 28.76 kcal Atomic # 6 Polarization: 13.80 SS G_CDS: 0.30 Total: 14.10 kcal Atomic # 7 Polarization: -10.61 SS G_CDS: -0.42 Total: -11.03 kcal Atomic # 8 Polarization: -83.38 SS G_CDS: -2.54 Total: -85.92 kcal Total LS contribution 5.25 Total: 5.25 kcal Total: -43.52 -5.32 -48.84 kcal The number of atoms in the molecule is 46 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. REAL300009850769.mol2 47 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 -11.694 kcal (2) G-P(sol) polarization free energy of solvation -43.520 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -55.213 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.322 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.842 kcal (6) G-S(sol) free energy of system = (1) + (5) -60.535 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.20 seconds