Wall clock time and date at job start Mon Jan 13 2020 21:47:18 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 1.21915 * 1 3 3 O 1.21926 * 120.00595 * 2 1 4 4 C 1.50704 * 119.99877 * 180.02562 * 2 1 3 5 5 C 1.50697 * 109.63865 * 0.02562 * 4 2 1 6 6 O 1.21280 * 119.99925 * 113.46332 * 5 4 2 7 7 N 1.34769 * 120.00071 * 293.46212 * 5 4 2 8 8 C 1.39667 * 120.00388 * 185.13280 * 7 5 4 9 9 C 1.37844 * 119.65535 * 213.49573 * 8 7 5 10 10 C 1.40290 * 119.56830 * 179.97438 * 9 8 7 11 11 C 1.40761 * 120.96211 * 180.02562 * 10 9 8 12 12 C 1.35734 * 119.99324 * 179.97438 * 11 10 9 13 13 C 1.40469 * 120.84010 * 0.02562 * 12 11 10 14 Xx 1.56999 * 119.71803 * 179.97438 * 13 12 11 15 14 O 1.41995 * 119.99999 * 0.02562 * 14 13 12 16 15 O 1.42001 * 120.00086 * 180.02562 * 14 13 12 17 16 C 1.38442 * 120.56433 * 359.73990 * 13 12 11 18 17 C 1.40173 * 119.49782 * 0.50988 * 17 13 12 19 18 C 1.40762 * 120.99218 * 179.76966 * 18 17 13 20 19 C 1.35866 * 119.90197 * 179.71415 * 19 18 17 21 20 C 1.53028 * 109.81450 * 120.52716 * 4 2 1 22 21 C 1.50066 * 110.14352 * 169.22157 * 21 4 2 23 22 C 1.29442 * 124.08164 * 342.87346 * 22 21 4 24 23 C 1.50070 * 124.06880 * 0.46519 * 23 22 21 25 24 C 1.53017 * 110.15269 * 342.87123 * 24 23 22 26 25 H 0.97008 * 119.99918 * 5.13469 * 7 5 4 27 26 H 1.07998 * 120.21244 * 359.95245 * 9 8 7 28 27 H 1.07999 * 120.01006 * 359.95538 * 11 10 9 29 28 H 1.08000 * 119.58118 * 180.02562 * 12 11 10 30 29 H 0.96696 * 114.00163 * 179.97438 * 15 14 13 31 30 H 0.96698 * 114.00275 * 179.97438 * 16 14 13 32 31 H 1.07996 * 120.24876 * 179.97438 * 17 13 12 33 32 H 1.07995 * 120.05069 * 359.69863 * 19 18 17 34 33 H 1.07999 * 119.55744 * 180.02562 * 20 19 18 35 34 H 1.08996 * 109.36082 * 289.43202 * 21 4 2 36 35 H 1.09007 * 109.35681 * 49.01908 * 21 4 2 37 36 H 1.08008 * 117.95863 * 162.84469 * 22 21 4 38 37 H 1.07995 * 117.96886 * 180.44548 * 23 22 21 39 38 H 1.09001 * 109.35424 * 222.65979 * 24 23 22 40 39 H 1.09007 * 109.24319 * 103.01290 * 24 23 22 41 40 H 1.09004 * 109.63736 * 289.75280 * 25 24 23 42 41 H 1.08996 * 109.82167 * 169.22275 * 25 24 23 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9726 -1.3052 -0.0006 5 6 0.9967 -2.4534 -0.0017 6 8 0.9230 -3.1856 -0.9657 7 7 0.2058 -2.6666 1.0685 8 6 -0.6211 -3.7913 1.1128 9 6 -1.8447 -3.7138 1.7429 10 6 -2.6741 -4.8445 1.7858 11 6 -3.9294 -4.7981 2.4209 12 6 -4.7162 -5.9037 2.4504 13 6 -4.2951 -7.1034 1.8532 14 8 -6.4882 -8.2930 2.5500 15 8 -4.8062 -9.5825 1.3022 16 6 -3.0681 -7.1801 1.2166 17 6 -2.2380 -6.0512 1.1796 18 6 -0.9823 -6.0954 0.5451 19 6 -0.1980 -4.9863 0.5174 20 6 2.8653 -1.3882 -1.2407 21 6 3.8080 -2.5498 -1.1221 22 6 4.0755 -3.1563 -0.0103 23 6 3.4726 -2.7888 1.3140 24 6 2.8639 -1.3865 1.2451 25 1 0.2108 -2.0389 1.8080 26 1 -2.1625 -2.7888 2.2008 27 1 -4.2664 -3.8830 2.8850 28 1 -5.6784 -5.8605 2.9391 29 1 -6.9896 -9.1196 2.5291 30 1 -5.4454 -10.3033 1.3846 31 1 -2.7492 -8.1051 0.7596 32 1 -0.6426 -7.0096 0.0814 33 1 0.7643 -5.0263 0.0287 34 1 2.2428 -1.5170 -2.1261 35 1 3.4386 -0.4659 -1.3357 36 1 4.2931 -2.9021 -2.0205 37 1 4.7758 -3.9779 -0.0373 38 1 4.2464 -2.8096 2.0814 39 1 2.6940 -3.5087 1.5664 40 1 3.6597 -0.6448 1.1755 41 1 2.2655 -1.1992 2.1367 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 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 REAL300009850685.mol2 42 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 21:47:18 Heat of formation + Delta-G solvation = 5.632913 kcal Electronic energy + Delta-G solvation = -29521.874457 eV Core-core repulsion = 25181.181871 eV Total energy + Delta-G solvation = -4340.692585 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 327.134 amu Computer time = 4.04 seconds Orbital eigenvalues (eV) -41.22619 -40.32327 -38.03930 -36.70276 -36.21814 -34.39803 -33.00471 -32.56640 -31.94491 -31.38230 -31.00155 -30.35144 -30.23200 -28.62721 -24.30589 -23.94311 -22.83806 -22.58482 -22.46176 -20.75803 -18.58822 -18.17966 -17.78045 -17.16776 -16.59513 -15.84100 -15.77981 -15.41626 -15.04308 -14.89106 -14.51019 -14.32486 -14.09177 -13.98425 -13.78290 -13.74171 -13.53092 -13.36881 -13.04122 -12.89084 -12.67035 -12.54507 -12.29987 -12.09528 -11.94171 -11.87567 -11.43921 -11.19806 -10.74101 -10.49192 -10.16446 -10.01794 -10.00815 -9.92372 -9.37676 -8.90535 -8.79119 -8.62974 -8.03485 -7.95941 -7.86361 -7.37747 -5.26520 -1.95328 -0.16703 0.28742 1.45225 2.24201 2.65189 3.06073 3.26188 3.65312 3.84843 4.00340 4.19917 4.28370 4.55902 4.69685 4.80783 4.91597 5.03512 5.08836 5.16222 5.24338 5.27566 5.36571 5.46040 5.55104 5.56676 5.66311 5.73491 5.77554 5.84655 5.89453 5.95465 6.01925 6.10480 6.12096 6.24707 6.26909 6.42274 6.47034 6.62377 6.71119 6.83489 6.98181 7.30216 7.52523 7.61063 7.70345 8.49655 10.15458 10.52636 Molecular weight = 327.13amu Principal moments of inertia in cm(-1) A = 0.021597 B = 0.003121 C = 0.002879 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1296.150748 B = 8968.435141 C = 9723.551414 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.684 6.684 2 C 0.511 3.489 3 O -0.675 6.675 4 C -0.149 4.149 5 C 0.567 3.433 6 O -0.530 6.530 7 N -0.664 5.664 8 C 0.208 3.792 9 C -0.153 4.153 10 C -0.024 4.024 11 C -0.056 4.056 12 C -0.115 4.115 13 C 0.316 3.684 14 O -0.686 6.686 15 O -0.690 6.690 16 C -0.076 4.076 17 C -0.045 4.045 18 C -0.078 4.078 19 C -0.097 4.097 20 C -0.060 4.060 21 C -0.125 4.125 22 C -0.179 4.179 23 C -0.092 4.092 24 C -0.092 4.092 25 H 0.417 0.583 26 H 0.146 0.854 27 H 0.171 0.829 28 H 0.170 0.830 29 H 0.328 0.672 30 H 0.329 0.671 31 H 0.175 0.825 32 H 0.143 0.857 33 H 0.150 0.850 34 H 0.076 0.924 35 H 0.089 0.911 36 H 0.100 0.900 37 H 0.097 0.903 38 H 0.070 0.930 39 H 0.063 0.937 40 H 0.082 0.918 41 H 0.061 0.939 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.831 -10.262 6.073 11.953 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 -0.599 6.599 2 C 0.343 3.657 3 O -0.589 6.589 4 C -0.154 4.154 5 C 0.358 3.642 6 O -0.406 6.406 7 N -0.306 5.306 8 C 0.110 3.890 9 C -0.175 4.175 10 C -0.025 4.025 11 C -0.073 4.073 12 C -0.132 4.132 13 C 0.307 3.693 14 O -0.515 6.515 15 O -0.519 6.519 16 C -0.094 4.094 17 C -0.046 4.046 18 C -0.097 4.097 19 C -0.117 4.117 20 C -0.097 4.097 21 C -0.143 4.143 22 C -0.197 4.197 23 C -0.129 4.129 24 C -0.129 4.129 25 H 0.255 0.745 26 H 0.164 0.836 27 H 0.188 0.812 28 H 0.188 0.812 29 H 0.163 0.837 30 H 0.163 0.837 31 H 0.192 0.808 32 H 0.161 0.839 33 H 0.168 0.832 34 H 0.094 0.906 35 H 0.107 0.893 36 H 0.118 0.882 37 H 0.115 0.885 38 H 0.089 0.911 39 H 0.081 0.919 40 H 0.100 0.900 41 H 0.080 0.920 Dipole moment (debyes) X Y Z Total from point charges 1.590 -9.110 5.293 10.655 hybrid contribution -1.284 -1.968 0.287 2.367 sum 0.306 -11.078 5.579 12.408 Atomic orbital electron populations 1.90704 1.17152 1.89857 1.62204 1.17721 0.86067 0.84929 0.76960 1.90680 1.73802 1.32661 1.61751 1.22455 0.96160 0.99040 0.97773 1.20592 0.79079 0.84146 0.80391 1.90584 1.68682 1.48027 1.33259 1.43720 1.40649 1.23610 1.22650 1.18033 0.89653 0.87156 0.94204 1.20925 0.92034 0.98355 1.06176 1.18057 0.94537 0.93134 0.96798 1.21009 0.91742 0.95922 0.98655 1.21037 1.04108 0.86332 1.01769 1.28232 0.76917 0.59056 1.05107 1.93515 1.44188 1.30507 1.83317 1.93508 1.41147 1.33884 1.83352 1.21716 0.88974 1.00588 0.98099 1.17576 0.94859 0.89713 1.02469 1.20844 0.91485 0.99410 0.97911 1.21143 1.01702 0.90260 0.98545 1.20141 0.95718 0.97030 0.96803 1.22101 0.97763 0.97056 0.97377 1.21839 1.02141 1.01034 0.94648 1.20517 0.99586 0.96970 0.95854 1.21401 0.98996 0.96659 0.95888 0.74524 0.83591 0.81221 0.81249 0.83726 0.83700 0.80801 0.83894 0.83226 0.90584 0.89304 0.88237 0.88507 0.91106 0.91892 0.89961 0.91987 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 54. 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 -0.68 -21.09 16.70 -20.22 -0.34 -21.43 16 2 C 0.51 14.45 6.74 36.01 0.24 14.70 16 3 O -0.67 -21.23 17.53 -20.23 -0.35 -21.58 16 4 C -0.15 -3.22 0.57 -156.59 -0.09 -3.31 16 5 C 0.57 11.46 3.85 -10.99 -0.04 11.42 16 6 O -0.53 -11.30 12.99 5.56 0.07 -11.23 16 7 N -0.66 -11.18 4.67 -9.89 -0.05 -11.22 16 8 C 0.21 2.94 6.26 -83.75 -0.52 2.42 16 9 C -0.15 -1.78 9.69 -38.95 -0.38 -2.16 16 10 C -0.02 -0.25 5.74 -106.77 -0.61 -0.86 16 11 C -0.06 -0.44 9.73 -39.52 -0.38 -0.83 16 12 C -0.11 -1.09 9.65 -39.64 -0.38 -1.47 16 13 C 0.32 3.89 9.78 -38.67 -0.38 3.51 16 14 O -0.69 -12.30 17.20 -57.73 -0.99 -13.29 16 15 O -0.69 -12.48 17.19 -57.73 -0.99 -13.47 16 16 C -0.08 -0.81 9.49 -38.78 -0.37 -1.18 16 17 C -0.05 -0.47 5.74 -106.81 -0.61 -1.09 16 18 C -0.08 -0.82 9.74 -39.48 -0.38 -1.20 16 19 C -0.10 -1.27 8.55 -39.75 -0.34 -1.61 16 20 C -0.06 -1.21 4.53 -28.17 -0.13 -1.34 16 21 C -0.12 -2.07 9.10 -35.90 -0.33 -2.40 16 22 C -0.18 -2.67 9.62 -35.90 -0.35 -3.01 16 23 C -0.09 -1.33 5.59 -28.18 -0.16 -1.49 16 24 C -0.09 -1.63 4.60 -26.52 -0.12 -1.75 16 25 H 0.42 6.63 8.20 -40.82 -0.33 6.30 16 26 H 0.15 1.47 8.06 -52.49 -0.42 1.05 16 27 H 0.17 0.83 8.06 -52.49 -0.42 0.40 16 28 H 0.17 1.51 7.73 -52.49 -0.41 1.10 16 29 H 0.33 4.95 8.90 45.56 0.41 5.36 16 30 H 0.33 5.00 8.90 45.56 0.41 5.40 16 31 H 0.17 1.74 7.73 -52.49 -0.41 1.33 16 32 H 0.14 1.13 8.06 -52.49 -0.42 0.70 16 33 H 0.15 2.14 6.37 -52.49 -0.33 1.80 16 34 H 0.08 1.63 7.66 -51.93 -0.40 1.23 16 35 H 0.09 1.86 7.84 -51.93 -0.41 1.45 16 36 H 0.10 1.44 8.06 -52.48 -0.42 1.02 16 37 H 0.10 1.22 8.06 -52.49 -0.42 0.80 16 38 H 0.07 0.86 8.14 -51.93 -0.42 0.43 16 39 H 0.06 0.88 7.30 -51.92 -0.38 0.50 16 40 H 0.08 1.53 8.12 -51.93 -0.42 1.10 16 41 H 0.06 1.03 7.63 -51.93 -0.40 0.63 16 LS Contribution 350.07 15.07 5.28 5.28 Total: -1.00 -40.06 350.07 -7.92 -47.97 By element: Atomic # 1 Polarization: 35.84 SS G_CDS: -5.21 Total: 30.63 kcal Atomic # 6 Polarization: 13.67 SS G_CDS: -5.33 Total: 8.34 kcal Atomic # 7 Polarization: -11.18 SS G_CDS: -0.05 Total: -11.22 kcal Atomic # 8 Polarization: -78.39 SS G_CDS: -2.61 Total: -81.00 kcal Total LS contribution 5.28 Total: 5.28 kcal Total: -40.06 -7.92 -47.97 kcal The number of atoms in the molecule is 41 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. REAL300009850685.mol2 42 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 53.608 kcal (2) G-P(sol) polarization free energy of solvation -40.056 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 13.552 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.919 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.975 kcal (6) G-S(sol) free energy of system = (1) + (5) 5.633 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.04 seconds