Wall clock time and date at job start Thu Jan 16 2020 20:03:13 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 1.52994 * 1 3 3 H 1.09004 * 110.91779 * 2 1 4 4 C 1.55387 * 111.18912 * 235.94191 * 2 1 3 5 5 N 1.47427 * 104.87326 * 204.97557 * 4 2 1 6 6 C 1.34779 * 125.64663 * 204.09175 * 5 4 2 7 7 O 1.21516 * 119.99983 * 354.78247 * 6 5 4 8 8 C 1.48091 * 119.99657 * 174.77858 * 6 5 4 9 9 C 1.39556 * 119.96552 * 7.68435 * 8 6 5 10 10 C 1.37949 * 119.90886 * 179.70497 * 9 8 6 11 11 C 1.39097 * 119.90622 * 0.58081 * 10 9 8 12 12 C 1.39433 * 120.34640 * 359.68904 * 11 10 9 13 13 C 1.37902 * 119.80142 * 0.02562 * 12 11 10 14 14 C 1.50543 * 107.92303 * 180.02562 * 12 11 10 15 15 O 1.42645 * 109.35257 * 0.02562 * 14 12 11 16 Xx 1.42093 * 108.78804 * 0.02562 * 15 14 12 17 16 O 1.41997 * 126.47590 * 180.02562 * 16 15 14 18 17 C 1.47022 * 108.70434 * 24.13663 * 5 4 2 19 18 C 1.54322 * 107.26980 * 358.93579 * 18 5 4 20 19 H 1.08996 * 110.72210 * 219.26667 * 19 18 5 21 20 N 1.46506 * 110.72306 * 96.17119 * 19 18 5 22 21 C 1.34779 * 119.99739 * 88.83860 * 21 19 18 23 22 O 1.21591 * 120.00121 * 0.02562 * 22 21 19 24 23 C 1.47513 * 119.99696 * 180.27735 * 22 21 19 25 24 N 1.31168 * 122.57949 * 359.75022 * 24 22 21 26 25 S 1.56196 * 108.93650 * 180.02562 * 25 24 22 27 26 N 1.69338 * 97.39746 * 0.02562 * 26 25 24 28 27 C 1.30925 * 106.29752 * 359.72850 * 27 26 25 29 28 O 1.35797 * 123.73572 * 180.25329 * 28 27 26 30 29 H 1.09005 * 109.47503 * 296.09561 * 1 2 3 31 30 H 1.09007 * 109.47320 * 56.09806 * 1 2 3 32 31 H 1.09001 * 109.47049 * 176.10072 * 1 2 3 33 32 H 1.09003 * 110.34197 * 86.12870 * 4 2 1 34 33 H 1.08997 * 110.34958 * 323.83260 * 4 2 1 35 34 H 1.07999 * 120.04549 * 359.97246 * 9 8 6 36 35 H 1.08000 * 120.04411 * 180.27268 * 10 9 8 37 36 H 1.07996 * 120.01782 * 179.97438 * 13 12 11 38 37 H 1.09007 * 109.50125 * 119.98428 * 14 12 11 39 38 H 1.08993 * 109.50275 * 240.01381 * 14 12 11 40 39 H 0.96703 * 114.00295 * 359.97438 * 17 16 15 41 40 H 1.08991 * 109.88156 * 239.52099 * 18 5 4 42 41 H 1.09001 * 110.01337 * 118.42389 * 18 5 4 43 42 H 0.96994 * 119.99700 * 268.84571 * 21 19 18 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 1.5299 0.0000 0.0000 3 1 1.9191 1.0182 0.0000 4 6 2.0916 -0.8114 -1.2003 5 7 3.4327 -1.2460 -0.7689 6 6 4.4556 -1.5654 -1.5863 7 8 4.2847 -1.5986 -2.7890 8 6 5.7877 -1.8760 -1.0187 9 6 5.9462 -1.9954 0.3626 10 6 7.1863 -2.2907 0.8897 11 6 8.2778 -2.4567 0.0436 12 6 8.1245 -2.3326 -1.3367 13 6 6.8841 -2.0432 -1.8652 14 6 9.4681 -2.5647 -1.9748 15 8 10.4339 -2.8312 -0.9595 16 8 10.4016 -2.9960 1.5715 17 6 3.4691 -1.2742 0.7006 18 6 2.0862 -0.8079 1.2022 19 1 2.1892 -0.1707 2.0805 20 7 1.2268 -1.9574 1.4962 21 6 1.2428 -2.5144 2.7234 22 8 1.9701 -2.0625 3.5867 23 6 0.3820 -3.6756 3.0176 24 7 -0.4212 -4.2036 2.1251 25 16 -1.1771 -5.4074 2.7724 26 7 -0.4749 -5.3044 4.3099 27 6 0.3627 -4.2992 4.2647 28 8 1.1255 -3.9052 5.3168 29 1 -0.3634 0.4520 0.9229 30 1 -0.3634 0.5732 -0.8530 31 1 -0.3633 -1.0253 -0.0699 32 1 2.1642 -0.1784 -2.0847 33 1 1.4593 -1.6760 -1.4024 34 1 5.0982 -1.8610 1.0178 35 1 7.3106 -2.3880 1.9581 36 1 6.7614 -1.9459 -2.9337 37 1 9.4072 -3.4172 -2.6514 38 1 9.7633 -1.6772 -2.5345 39 1 11.3485 -3.1865 1.5244 40 1 4.2428 -0.5985 1.0652 41 1 3.6676 -2.2876 1.0495 42 1 0.6464 -2.3177 0.8076 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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 REAL300033761693.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 20:03:13 Heat of formation + Delta-G solvation = 97.845763 kcal Electronic energy + Delta-G solvation = -33768.239940 eV Core-core repulsion = 28885.119139 eV Total energy + Delta-G solvation = -4883.120801 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 376.107 amu Computer time = 7.20 seconds Orbital eigenvalues (eV) -41.39736 -40.10767 -39.28071 -38.36234 -37.28809 -35.34033 -34.32203 -33.14184 -32.45439 -32.06281 -31.83039 -31.07831 -30.37953 -29.42245 -27.18687 -26.01738 -25.58144 -24.32094 -22.99037 -22.01991 -21.34628 -20.31492 -20.11809 -19.27406 -18.04862 -17.55082 -17.09015 -16.87087 -16.43308 -15.99684 -15.62872 -15.45036 -15.21616 -15.03274 -14.83559 -14.61562 -14.49166 -14.34957 -14.06454 -13.84780 -13.69790 -13.46746 -13.16469 -13.12374 -13.04958 -12.83031 -12.74894 -12.49742 -11.94906 -11.73523 -11.50554 -11.21854 -11.02808 -10.70518 -10.69846 -10.57171 -10.48334 -10.09515 -9.92705 -9.67877 -9.33263 -9.22659 -9.17558 -9.00968 -8.88392 -8.76539 -7.87047 -6.49938 -5.85216 -2.08061 -0.11442 0.34149 1.23725 2.10204 2.33100 2.37354 2.95673 2.99618 3.21554 3.31358 3.62758 3.80895 3.82342 4.03404 4.06024 4.20600 4.24186 4.32973 4.46473 4.72036 4.78836 4.86664 4.96025 5.02896 5.13427 5.19672 5.22146 5.29707 5.31818 5.35172 5.37813 5.41397 5.50517 5.53197 5.61992 5.63047 5.71250 5.75184 5.82107 5.97008 6.36709 6.39616 6.54225 6.92473 7.35736 7.58225 7.63781 8.13374 8.58581 8.99466 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.009546 B = 0.002666 C = 0.002302 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2932.485306 B =10498.261006 C =12158.693430 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.142 4.142 2 C -0.110 4.110 3 H 0.102 0.898 4 C 0.109 3.891 5 N -0.607 5.607 6 C 0.580 3.420 7 O -0.526 6.526 8 C -0.117 4.117 9 C -0.089 4.089 10 C -0.124 4.124 11 C 0.277 3.723 12 C -0.090 4.090 13 C -0.043 4.043 14 C 0.096 3.904 15 O -0.471 6.471 16 O -0.592 6.592 17 C 0.065 3.935 18 C 0.140 3.860 19 H 0.117 0.883 20 N -0.720 5.720 21 C 0.606 3.394 22 O -0.498 6.498 23 C -0.042 4.042 24 N -0.503 5.503 25 S 0.439 5.561 26 N -0.586 5.586 27 C 0.379 3.621 28 O -0.622 6.622 29 H 0.068 0.932 30 H 0.063 0.937 31 H 0.063 0.937 32 H 0.086 0.914 33 H 0.076 0.924 34 H 0.196 0.804 35 H 0.173 0.827 36 H 0.171 0.829 37 H 0.068 0.932 38 H 0.067 0.933 39 H 0.347 0.653 40 H 0.095 0.905 41 H 0.092 0.908 42 H 0.406 0.594 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.004 9.245 -15.208 17.798 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 -0.199 4.199 2 C -0.129 4.129 3 H 0.120 0.880 4 C -0.012 4.012 5 N -0.340 5.340 6 C 0.368 3.632 7 O -0.403 6.403 8 C -0.120 4.120 9 C -0.107 4.107 10 C -0.142 4.142 11 C 0.260 3.740 12 C -0.091 4.091 13 C -0.062 4.062 14 C 0.014 3.986 15 O -0.409 6.409 16 O -0.422 6.422 17 C -0.058 4.058 18 C 0.033 3.967 19 H 0.135 0.865 20 N -0.376 5.376 21 C 0.388 3.612 22 O -0.369 6.369 23 C -0.232 4.232 24 N -0.350 5.350 25 S 0.476 5.524 26 N -0.464 5.464 27 C 0.161 3.839 28 O -0.530 6.530 29 H 0.087 0.913 30 H 0.082 0.918 31 H 0.082 0.918 32 H 0.105 0.895 33 H 0.094 0.906 34 H 0.212 0.788 35 H 0.191 0.809 36 H 0.188 0.812 37 H 0.085 0.915 38 H 0.085 0.915 39 H 0.182 0.818 40 H 0.112 0.888 41 H 0.110 0.890 42 H 0.243 0.757 Dipole moment (debyes) X Y Z Total from point charges -0.855 8.569 -15.354 17.604 hybrid contribution 1.921 0.511 0.314 2.013 sum 1.066 9.080 -15.039 17.600 Atomic orbital electron populations 1.21660 0.92586 1.02867 1.02825 1.22783 0.97476 0.99551 0.93111 0.87964 1.22524 0.82066 0.98784 0.97872 1.48269 1.12421 1.66420 1.06876 1.17571 0.82664 0.77324 0.85606 1.90811 1.83373 1.52259 1.13897 1.20076 0.94514 1.03843 0.93568 1.23034 0.95583 0.96505 0.95540 1.21746 0.87260 1.00894 1.04308 1.31146 0.58125 0.99195 0.85492 1.23377 0.97561 1.00205 0.87928 1.21071 0.87852 0.95258 1.01987 1.20524 0.84910 1.00047 0.93145 1.94975 1.29310 1.93607 1.23022 1.93519 1.27268 1.96648 1.24729 1.23273 0.99718 1.02890 0.79929 1.21894 0.87825 0.88168 0.98774 0.86472 1.45907 1.45063 1.32835 1.13839 1.17036 0.81321 0.81363 0.81471 1.90835 1.39269 1.61034 1.45736 1.22914 1.03247 1.03070 0.93990 1.72125 1.12347 1.14286 1.36215 1.81613 1.42134 1.25674 1.02955 1.77549 1.25966 1.29718 1.13130 1.20873 0.87335 0.85110 0.90566 1.93963 1.48648 1.73488 1.36882 0.91315 0.91774 0.91819 0.89545 0.90569 0.78835 0.80935 0.81212 0.91476 0.91537 0.81786 0.88759 0.89003 0.75651 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 81. 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 -0.14 -0.98 8.86 37.15 0.33 -0.65 16 2 C -0.11 -0.77 3.53 -88.21 -0.31 -1.08 16 3 H 0.10 0.57 8.14 -51.93 -0.42 0.14 16 4 C 0.11 0.88 6.35 -2.27 -0.01 0.87 16 5 N -0.61 -5.64 3.33 -175.60 -0.58 -6.23 16 6 C 0.58 6.29 7.81 -12.22 -0.10 6.19 16 7 O -0.53 -7.10 16.66 5.35 0.09 -7.01 16 8 C -0.12 -1.12 5.88 -104.89 -0.62 -1.74 16 9 C -0.09 -0.78 8.59 -39.20 -0.34 -1.12 16 10 C -0.12 -1.22 10.08 -39.37 -0.40 -1.62 16 11 C 0.28 3.43 10.27 -38.82 -0.40 3.03 16 12 C -0.09 -0.96 6.30 -104.38 -0.66 -1.62 16 13 C -0.04 -0.39 9.58 -39.23 -0.38 -0.77 16 14 C 0.10 1.16 7.74 35.93 0.28 1.44 16 15 O -0.47 -8.20 15.05 -56.57 -0.85 -9.06 16 16 O -0.59 -10.73 18.54 -56.57 -1.05 -11.78 16 17 C 0.07 0.59 4.61 -3.06 -0.01 0.57 16 18 C 0.14 1.38 3.04 -66.09 -0.20 1.18 16 19 H 0.12 1.22 7.62 -51.93 -0.40 0.83 16 20 N -0.72 -9.64 4.51 -53.07 -0.24 -9.88 16 21 C 0.61 11.91 7.81 -12.48 -0.10 11.81 16 22 O -0.50 -11.40 15.40 -13.00 -0.20 -11.60 16 23 C -0.04 -0.95 6.69 -83.92 -0.56 -1.51 16 24 N -0.50 -9.73 10.83 24.02 0.26 -9.47 16 25 S 0.44 8.37 24.20 -107.50 -2.60 5.77 16 26 N -0.59 -14.96 12.18 28.49 0.35 -14.61 16 27 C 0.38 10.45 8.19 -17.49 -0.14 10.31 16 28 O -0.62 -20.29 17.64 -37.39 -0.66 -20.94 16 29 H 0.07 0.53 8.14 -51.93 -0.42 0.11 16 30 H 0.06 0.35 8.14 -51.93 -0.42 -0.07 16 31 H 0.06 0.50 6.44 -51.93 -0.33 0.16 16 32 H 0.09 0.67 8.09 -51.93 -0.42 0.25 16 33 H 0.08 0.64 8.00 -51.93 -0.42 0.23 16 34 H 0.20 1.52 2.74 -58.14 -0.16 1.36 16 35 H 0.17 1.51 8.06 -52.49 -0.42 1.09 16 36 H 0.17 1.34 7.66 -52.49 -0.40 0.93 16 37 H 0.07 0.72 8.14 -51.92 -0.42 0.29 16 38 H 0.07 0.69 8.14 -51.93 -0.42 0.26 16 39 H 0.35 5.21 9.30 45.56 0.42 5.63 16 40 H 0.09 0.64 6.65 -51.93 -0.35 0.30 16 41 H 0.09 0.95 6.72 -51.93 -0.35 0.60 16 42 H 0.41 5.02 6.50 -40.82 -0.27 4.75 16 LS Contribution 372.15 15.07 5.61 5.61 Total: -1.00 -38.36 372.15 -8.69 -47.05 By element: Atomic # 1 Polarization: 22.07 SS G_CDS: -5.20 Total: 16.87 kcal Atomic # 6 Polarization: 28.90 SS G_CDS: -3.61 Total: 25.28 kcal Atomic # 7 Polarization: -39.97 SS G_CDS: -0.22 Total: -40.19 kcal Atomic # 8 Polarization: -57.72 SS G_CDS: -2.67 Total: -60.39 kcal Atomic # 16 Polarization: 8.37 SS G_CDS: -2.60 Total: 5.77 kcal Total LS contribution 5.61 Total: 5.61 kcal Total: -38.36 -8.69 -47.05 kcal The number of atoms in the molecule is 42 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. REAL300033761693.mol2 43 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 144.898 kcal (2) G-P(sol) polarization free energy of solvation -38.359 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 106.539 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.694 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.052 kcal (6) G-S(sol) free energy of system = (1) + (5) 97.846 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.20 seconds