Wall clock time and date at job start Wed Jan 15 2020 14:38:55 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 1.52998 * 1 3 3 C 1.53002 * 109.46966 * 2 1 4 4 N 1.46505 * 109.47241 * 175.00140 * 3 2 1 5 5 C 1.46496 * 119.99754 * 269.99579 * 4 3 2 6 6 C 1.34775 * 119.99865 * 89.99843 * 4 3 2 7 7 O 1.21277 * 120.00341 * 359.97438 * 6 4 3 8 8 C 1.50701 * 119.99672 * 180.02562 * 6 4 3 9 9 C 1.53006 * 109.47124 * 180.02562 * 8 6 4 10 10 O 1.42659 * 109.49804 * 294.89371 * 9 8 6 11 Xx 1.42108 * 108.78294 * 240.01362 * 10 9 8 12 11 O 1.41996 * 126.48019 * 180.02562 * 11 10 9 13 12 C 1.57030 * 107.03931 * 0.02562 * 11 10 9 14 13 C 1.39095 * 132.97013 * 180.02562 * 13 11 10 15 14 C 1.38063 * 119.70817 * 179.97438 * 14 13 11 16 15 C 1.38392 * 120.06062 * 0.03769 * 15 14 13 17 16 C 1.38370 * 120.38001 * 359.93828 * 16 15 14 18 17 C 1.37975 * 120.07384 * 0.04615 * 17 16 15 19 18 N 1.46502 * 109.47523 * 119.99777 * 2 1 3 20 19 C 1.34777 * 119.99925 * 85.00069 * 19 2 1 21 20 O 1.21588 * 119.99927 * 0.02562 * 20 19 2 22 21 C 1.47509 * 119.99805 * 180.02562 * 20 19 2 23 22 N 1.31171 * 122.58060 * 359.70252 * 22 20 19 24 23 S 1.56195 * 108.93809 * 179.89598 * 23 22 20 25 24 N 1.69346 * 97.39905 * 0.32757 * 24 23 22 26 25 C 1.30931 * 106.29383 * 359.81184 * 25 24 23 27 26 O 1.35793 * 123.73478 * 179.97438 * 26 25 24 28 27 H 1.08992 * 109.47480 * 60.00155 * 1 2 3 29 28 H 1.09002 * 109.46568 * 180.02562 * 1 2 3 30 29 H 1.09004 * 109.47330 * 299.99901 * 1 2 3 31 30 H 1.08999 * 109.47409 * 239.99637 * 2 1 3 32 31 H 1.08996 * 109.47182 * 55.00205 * 3 2 1 33 32 H 1.09004 * 109.47154 * 294.99794 * 3 2 1 34 33 H 1.08995 * 109.47669 * 269.99915 * 5 4 3 35 34 H 1.09001 * 109.47113 * 29.99993 * 5 4 3 36 35 H 1.09006 * 109.46715 * 149.99853 * 5 4 3 37 36 H 1.08994 * 109.47496 * 59.99517 * 8 6 4 38 37 H 1.09007 * 109.46882 * 299.99644 * 8 6 4 39 38 H 1.09004 * 109.49611 * 54.92341 * 9 8 6 40 39 H 0.96696 * 114.00148 * 359.97044 * 12 11 10 41 40 H 1.07999 * 120.14562 * 359.71885 * 14 13 11 42 41 H 1.08006 * 119.97237 * 179.97438 * 15 14 13 43 42 H 1.08004 * 119.81352 * 179.97438 * 16 15 14 44 43 H 1.07997 * 119.96239 * 180.02562 * 17 16 15 45 44 H 0.97004 * 119.99713 * 265.00194 * 19 2 1 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 2.0399 1.4425 0.0000 4 7 3.5000 1.4444 0.1204 5 6 4.1258 1.4822 1.4444 6 6 4.2675 1.4113 -0.9871 7 8 3.7495 1.3795 -2.0832 8 6 5.7694 1.4125 -0.8632 9 6 6.3963 1.3720 -2.2584 10 8 6.0731 0.1342 -2.8898 11 8 7.3930 -1.8216 -3.8212 12 6 8.4622 0.3506 -2.6935 13 6 9.8450 0.2015 -2.7178 14 6 10.6494 1.1928 -2.1919 15 6 10.0805 2.3286 -1.6428 16 6 8.7054 2.4803 -1.6175 17 6 7.8915 1.4965 -2.1403 18 7 2.0184 -0.6906 1.1962 19 6 2.1472 -2.0322 1.1944 20 8 1.8584 -2.6693 0.1999 21 6 2.6384 -2.7275 2.3990 22 7 2.9696 -2.0903 3.4967 23 16 3.4407 -3.1294 4.5635 24 7 3.2409 -4.5194 3.6171 25 6 2.7923 -4.1122 2.4564 26 8 2.5087 -4.9460 1.4228 27 1 -0.3634 0.5138 -0.8899 28 1 -0.3632 -1.0277 0.0005 29 1 -0.3634 0.5138 0.8900 30 1 1.8934 -0.5139 -0.8899 31 1 1.6054 1.9815 0.8418 32 1 1.7516 1.9299 -0.9314 33 1 4.2822 2.5187 1.7429 34 1 3.4756 0.9900 2.1677 35 1 5.0851 0.9659 1.4077 36 1 6.0880 0.5382 -0.2958 37 1 6.0906 2.3174 -0.3471 38 1 6.0079 2.1969 -2.8558 39 1 6.5445 -2.2232 -4.0531 40 1 10.2873 -0.6876 -3.1424 41 1 11.7235 1.0813 -2.2082 42 1 10.7136 3.1014 -1.2322 43 1 8.2687 3.3696 -1.1876 44 1 2.2491 -0.1822 1.9895 There are 69 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 69 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300032574898.mol2 45 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 14:38:55 Heat of formation + Delta-G solvation = 76.880056 kcal Electronic energy + Delta-G solvation = -34720.972258 eV Core-core repulsion = 29809.630837 eV Total energy + Delta-G solvation = -4911.341421 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 378.123 amu Computer time = 8.84 seconds Orbital eigenvalues (eV) -40.33130 -39.86762 -39.36239 -37.85940 -36.30202 -35.39881 -34.28888 -32.95723 -31.71712 -31.49893 -31.14026 -30.70622 -30.20612 -29.79698 -27.37652 -26.05459 -25.56717 -24.16139 -22.68229 -21.90044 -20.99330 -20.25171 -19.25807 -18.95815 -17.88424 -17.48775 -16.86623 -16.62532 -16.33023 -16.06504 -15.66539 -15.26217 -15.17917 -14.86426 -14.58973 -14.25882 -14.01465 -13.90039 -13.55137 -13.50017 -13.32509 -13.16474 -13.08791 -12.90885 -12.84385 -12.72481 -12.62477 -12.08918 -11.93565 -11.86164 -11.77491 -11.62257 -11.42404 -10.93968 -10.63954 -10.61215 -10.00033 -9.89494 -9.73165 -9.63434 -9.51248 -9.18133 -9.11403 -8.81266 -8.70365 -8.53034 -8.45764 -7.84477 -6.36590 -5.50155 -1.72856 0.46307 0.49964 1.34165 2.43717 2.74855 2.87278 3.01181 3.05798 3.46964 3.65396 3.90908 4.04626 4.28127 4.39209 4.46583 4.50492 4.56833 4.83513 4.90963 4.96242 5.02959 5.08196 5.12885 5.20974 5.33295 5.34559 5.42495 5.47731 5.53376 5.59939 5.60600 5.63668 5.70458 5.77372 5.80261 5.89916 5.92080 5.93305 6.26755 6.29879 6.44928 6.55051 6.70683 6.92751 7.36853 7.79581 7.90593 8.21787 8.29543 8.89265 9.01580 Molecular weight = 378.12amu Principal moments of inertia in cm(-1) A = 0.008533 B = 0.002869 C = 0.002585 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3280.625455 B = 9756.276060 C =10827.165605 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.160 4.160 2 C 0.125 3.875 3 C 0.112 3.888 4 N -0.618 5.618 5 C 0.078 3.922 6 C 0.521 3.479 7 O -0.522 6.522 8 C -0.156 4.156 9 C 0.137 3.863 10 O -0.408 6.408 11 O -0.620 6.620 12 C 0.237 3.763 13 C -0.125 4.125 14 C -0.087 4.087 15 C -0.112 4.112 16 C -0.100 4.100 17 C -0.083 4.083 18 N -0.719 5.719 19 C 0.600 3.400 20 O -0.494 6.494 21 C -0.026 4.026 22 N -0.507 5.507 23 S 0.441 5.559 24 N -0.581 5.581 25 C 0.375 3.625 26 O -0.604 6.604 27 H 0.065 0.935 28 H 0.067 0.933 29 H 0.055 0.945 30 H 0.094 0.906 31 H 0.081 0.919 32 H 0.098 0.902 33 H 0.057 0.943 34 H 0.073 0.927 35 H 0.072 0.928 36 H 0.099 0.901 37 H 0.093 0.907 38 H 0.086 0.914 39 H 0.345 0.655 40 H 0.160 0.840 41 H 0.155 0.845 42 H 0.146 0.854 43 H 0.154 0.846 44 H 0.397 0.603 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.004 23.219 2.351 26.244 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 -0.219 4.219 2 C 0.019 3.981 3 C -0.011 4.011 4 N -0.352 5.352 5 C -0.065 4.065 6 C 0.309 3.691 7 O -0.397 6.397 8 C -0.196 4.196 9 C 0.072 3.928 10 O -0.345 6.345 11 O -0.448 6.448 12 C 0.219 3.781 13 C -0.143 4.143 14 C -0.105 4.105 15 C -0.130 4.130 16 C -0.118 4.118 17 C -0.084 4.084 18 N -0.376 5.376 19 C 0.381 3.619 20 O -0.365 6.365 21 C -0.216 4.216 22 N -0.352 5.352 23 S 0.477 5.523 24 N -0.460 5.460 25 C 0.158 3.842 26 O -0.512 6.512 27 H 0.084 0.916 28 H 0.086 0.914 29 H 0.074 0.926 30 H 0.112 0.888 31 H 0.099 0.901 32 H 0.116 0.884 33 H 0.075 0.925 34 H 0.092 0.908 35 H 0.091 0.909 36 H 0.117 0.883 37 H 0.111 0.889 38 H 0.103 0.897 39 H 0.180 0.820 40 H 0.177 0.823 41 H 0.173 0.827 42 H 0.163 0.837 43 H 0.171 0.829 44 H 0.234 0.766 Dipole moment (debyes) X Y Z Total from point charges 12.536 22.679 2.331 26.018 hybrid contribution -1.162 -0.429 -1.109 1.662 sum 11.374 22.250 1.222 25.019 Atomic orbital electron populations 1.22120 0.94822 1.03271 1.01667 1.21366 0.94148 0.92587 0.89996 1.21776 0.79613 0.95864 1.03861 1.47773 1.06278 1.74627 1.06530 1.21876 0.99400 1.01311 0.83935 1.20440 0.89229 0.75606 0.83831 1.90725 1.74883 1.48090 1.25988 1.22324 0.92941 1.04174 1.00141 1.19882 0.85735 0.94486 0.92657 1.95089 1.32250 1.27633 1.79488 1.93456 1.25783 1.40964 1.84636 1.31100 0.80200 0.73541 0.93295 1.21621 0.89191 1.02047 1.01469 1.21157 0.99806 0.91584 0.97954 1.21398 0.94580 0.98259 0.98750 1.21080 0.93032 0.98462 0.99194 1.23269 0.96801 0.90652 0.97651 1.45967 1.68862 1.06599 1.16191 1.16990 0.77841 0.81357 0.85735 1.90848 1.47603 1.65545 1.32535 1.23098 1.09642 0.95108 0.93723 1.72155 1.16755 1.39009 1.07317 1.81534 1.55130 0.90673 1.24982 1.77537 1.40115 1.18309 1.10025 1.20896 0.85482 0.88560 0.89272 1.93970 1.62554 1.59287 1.35345 0.91586 0.91435 0.92552 0.88772 0.90097 0.88407 0.92466 0.90823 0.90902 0.88300 0.88908 0.89713 0.81996 0.82274 0.82744 0.83654 0.82883 0.76594 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 94. 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 -0.16 -2.25 9.48 37.16 0.35 -1.90 16 2 C 0.13 2.03 2.88 -67.93 -0.20 1.83 16 3 C 0.11 1.42 5.05 -4.04 -0.02 1.39 16 4 N -0.62 -8.16 2.73 -181.57 -0.50 -8.66 16 5 C 0.08 0.78 9.86 59.84 0.59 1.37 16 6 C 0.52 8.31 7.55 -10.99 -0.08 8.23 16 7 O -0.52 -10.44 15.00 -8.81 -0.13 -10.57 16 8 C -0.16 -2.03 3.94 -27.88 -0.11 -2.14 16 9 C 0.14 2.05 3.12 -27.97 -0.09 1.96 16 10 O -0.41 -8.75 13.93 -63.50 -0.88 -9.64 16 11 O -0.62 -13.78 18.54 -56.57 -1.05 -14.83 16 12 C 0.24 3.18 10.28 -38.81 -0.40 2.78 16 13 C -0.13 -1.14 10.09 -39.33 -0.40 -1.54 16 14 C -0.09 -0.47 10.04 -39.59 -0.40 -0.87 16 15 C -0.11 -0.52 10.04 -39.48 -0.40 -0.92 16 16 C -0.10 -0.65 10.04 -39.63 -0.40 -1.04 16 17 C -0.08 -0.92 5.56 -104.36 -0.58 -1.50 16 18 N -0.72 -12.96 4.52 -54.86 -0.25 -13.21 16 19 C 0.60 14.51 7.77 -12.48 -0.10 14.41 16 20 O -0.49 -14.18 15.38 -13.00 -0.20 -14.38 16 21 C -0.03 -0.65 6.69 -83.92 -0.56 -1.21 16 22 N -0.51 -10.59 10.83 24.02 0.26 -10.33 16 23 S 0.44 8.84 24.20 -107.50 -2.60 6.24 16 24 N -0.58 -15.65 12.18 28.50 0.35 -15.30 16 25 C 0.38 11.19 8.19 -17.49 -0.14 11.04 16 26 O -0.60 -21.23 17.64 -37.38 -0.66 -21.89 16 27 H 0.07 0.80 8.14 -51.93 -0.42 0.37 16 28 H 0.07 1.14 8.14 -51.93 -0.42 0.72 16 29 H 0.06 0.67 8.14 -51.93 -0.42 0.24 16 30 H 0.09 1.94 7.58 -51.93 -0.39 1.55 16 31 H 0.08 0.76 8.07 -51.93 -0.42 0.34 16 32 H 0.10 1.26 7.42 -51.93 -0.39 0.87 16 33 H 0.06 0.40 8.14 -51.93 -0.42 -0.02 16 34 H 0.07 0.76 5.62 -51.93 -0.29 0.47 16 35 H 0.07 0.74 6.44 -51.93 -0.33 0.40 16 36 H 0.10 1.38 7.40 -51.93 -0.38 1.00 16 37 H 0.09 0.78 8.11 -51.93 -0.42 0.36 16 38 H 0.09 1.26 7.95 -51.93 -0.41 0.84 16 39 H 0.34 7.15 9.30 45.56 0.42 7.57 16 40 H 0.16 1.32 8.06 -52.49 -0.42 0.89 16 41 H 0.16 0.33 8.06 -52.48 -0.42 -0.09 16 42 H 0.15 0.22 8.06 -52.48 -0.42 -0.20 16 43 H 0.15 0.55 8.06 -52.49 -0.42 0.13 16 44 H 0.40 6.14 5.62 -40.82 -0.23 5.91 16 LS Contribution 393.86 15.07 5.94 5.94 Total: -1.00 -44.48 393.86 -8.88 -53.36 By element: Atomic # 1 Polarization: 27.60 SS G_CDS: -6.23 Total: 21.37 kcal Atomic # 6 Polarization: 34.83 SS G_CDS: -2.92 Total: 31.90 kcal Atomic # 7 Polarization: -47.36 SS G_CDS: -0.14 Total: -47.50 kcal Atomic # 8 Polarization: -68.38 SS G_CDS: -2.92 Total: -71.31 kcal Atomic # 16 Polarization: 8.84 SS G_CDS: -2.60 Total: 6.24 kcal Total LS contribution 5.94 Total: 5.94 kcal Total: -44.48 -8.88 -53.36 kcal The number of atoms in the molecule is 44 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. REAL300032574898.mol2 45 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 130.241 kcal (2) G-P(sol) polarization free energy of solvation -44.478 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 85.762 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.882 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.360 kcal (6) G-S(sol) free energy of system = (1) + (5) 76.880 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.84 seconds