Wall clock time and date at job start Thu Jan 16 2020 23:29:28 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= 0 * 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 O 1.42902 * 1 3 3 C 1.35950 * 117.00228 * 2 1 4 4 C 1.38615 * 120.06253 * 0.02562 * 3 2 1 5 5 C 1.38224 * 119.97354 * 179.97438 * 4 3 2 6 6 C 1.38227 * 120.08982 * 0.02586 * 5 4 3 7 7 C 1.50701 * 119.93543 * 179.70281 * 6 5 4 8 8 N 1.46891 * 109.47374 * 139.99534 * 7 6 5 9 9 H 1.00907 * 109.47598 * 305.94487 * 8 7 6 10 10 H 1.00904 * 109.47289 * 65.93894 * 8 7 6 11 11 C 1.46899 * 109.47678 * 185.94233 * 8 7 6 12 12 C 1.50698 * 109.47654 * 174.64381 * 11 8 7 13 13 C 1.37960 * 120.05985 * 99.27067 * 12 11 8 14 14 C 1.38387 * 120.12215 * 179.72104 * 13 12 11 15 15 C 1.38348 * 120.24062 * 0.56202 * 14 13 12 16 16 C 1.37993 * 120.12832 * 359.71909 * 15 14 13 17 17 C 1.39369 * 119.87266 * 0.02562 * 16 15 14 18 Xx 1.56998 * 120.12406 * 180.02562 * 17 16 15 19 18 O 1.42002 * 120.00122 * 189.34040 * 18 17 16 20 19 O 1.42004 * 119.99799 * 9.33935 * 18 17 16 21 20 C 1.50696 * 109.47317 * 259.99803 * 7 6 5 22 21 O 1.21927 * 120.00273 * 79.27378 * 21 7 6 23 22 O 1.21924 * 119.99907 * 259.28103 * 21 7 6 24 23 C 1.38294 * 120.12669 * 359.97437 * 6 5 4 25 24 C 1.38291 * 120.03052 * 0.02562 * 24 6 5 26 25 F 1.35105 * 120.04594 * 180.02562 * 25 24 6 27 26 H 1.08994 * 109.47283 * 179.97438 * 1 2 3 28 27 H 1.08999 * 109.47010 * 300.00004 * 1 2 3 29 28 H 1.09003 * 109.46946 * 59.99714 * 1 2 3 30 29 H 1.08001 * 120.01462 * 0.02562 * 4 3 2 31 30 H 1.07993 * 119.95792 * 180.02562 * 5 4 3 32 31 H 1.09002 * 109.47165 * 19.99629 * 7 6 5 33 32 H 1.09004 * 109.46750 * 294.65110 * 11 8 7 34 33 H 1.09002 * 109.46757 * 54.64156 * 11 8 7 35 34 H 1.08001 * 119.93429 * 0.02562 * 13 12 11 36 35 H 1.07996 * 119.87920 * 180.28177 * 14 13 12 37 36 H 1.08008 * 119.93527 * 179.74523 * 15 14 13 38 37 H 1.07995 * 120.06710 * 179.97438 * 16 15 14 39 38 H 0.96704 * 113.99416 * 185.03718 * 19 18 17 40 39 H 0.96705 * 114.00102 * 179.97438 * 20 18 17 41 40 H 1.08001 * 119.98173 * 180.02562 * 24 6 5 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 8 1.4290 0.0000 0.0000 3 6 2.0463 1.2113 0.0000 4 6 1.2926 2.3747 0.0005 5 6 1.9221 3.6053 0.0011 6 6 3.3025 3.6776 0.0005 7 6 3.9852 5.0211 -0.0057 8 7 5.1529 4.9811 0.8846 9 1 4.8677 4.6655 1.7996 10 1 5.8407 4.3455 0.5090 11 6 5.7348 6.3258 0.9899 12 6 6.8500 6.3128 2.0033 13 6 8.1622 6.2275 1.5858 14 6 9.1876 6.2212 2.5151 15 6 8.9030 6.2886 3.8673 16 6 7.5939 6.3684 4.2964 17 6 6.5575 6.3804 3.3647 18 8 4.0075 6.2849 2.9184 19 8 4.7755 6.7408 5.2101 20 6 4.4325 5.3508 -1.4064 21 8 3.6289 5.7756 -2.2190 22 8 5.5981 5.1927 -1.7272 23 6 4.0582 2.5194 0.0000 24 6 3.4338 1.2855 -0.0005 25 9 4.1718 0.1538 -0.0006 26 1 -0.3633 -1.0276 -0.0005 27 1 -0.3633 0.5138 0.8900 28 1 -0.3633 0.5139 -0.8900 29 1 0.2140 2.3196 0.0014 30 1 1.3347 4.5115 0.0019 31 1 3.2889 5.7841 0.3424 32 1 6.1289 6.6281 0.0196 33 1 4.9655 7.0308 1.3052 34 1 8.3897 6.1705 0.5316 35 1 10.2136 6.1589 2.1837 36 1 9.7070 6.2793 4.5884 37 1 7.3729 6.4206 5.3522 38 1 3.1275 6.4351 3.2902 39 1 3.8303 6.7783 5.4109 40 1 5.1366 2.5786 0.0000 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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=0 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 REAL300018082025.mol2 41 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 23:29:28 Heat of formation + Delta-G solvation = 43.783631 kcal Electronic energy + Delta-G solvation = -29662.603782 eV Core-core repulsion = 25096.908102 eV Total energy + Delta-G solvation = -4565.695680 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 322.132 amu Computer time = 1.81 seconds Orbital eigenvalues (eV) -49.81194 -42.74461 -41.36411 -40.68989 -38.46614 -38.35975 -34.48828 -34.39638 -33.51651 -32.87974 -32.76107 -31.99861 -31.95317 -29.12617 -28.00569 -27.01360 -24.59648 -24.07533 -23.58500 -22.96321 -21.11906 -19.72162 -19.60499 -19.04716 -18.30138 -17.99463 -17.50640 -17.33957 -17.27155 -17.19757 -16.58404 -16.13025 -16.07911 -15.99554 -15.74969 -15.59510 -15.42470 -15.33976 -15.31013 -14.95421 -14.74070 -14.36914 -14.10350 -13.94613 -13.70084 -13.49199 -13.34227 -13.20396 -12.73860 -12.32779 -12.31097 -11.73084 -11.42101 -11.35420 -11.30379 -10.33887 -10.19134 -9.86813 -9.73129 -9.65033 -9.03615 -6.72683 -3.57781 -1.32007 -1.04436 -0.14299 -0.04359 0.81735 1.39086 1.93355 2.00762 2.25867 2.32284 2.61710 2.75165 2.81542 2.94893 3.02006 3.03229 3.10964 3.21967 3.31856 3.45863 3.64637 3.73916 3.80795 3.83362 3.94097 4.00097 4.05543 4.10400 4.10751 4.12972 4.15437 4.25504 4.28113 4.30394 4.44243 4.47204 4.60711 4.82499 4.93410 5.13737 5.37191 6.07014 6.11023 6.37036 8.31775 8.58874 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.023 3.977 2 O -0.306 6.306 3 C 0.108 3.892 4 C -0.175 4.175 5 C -0.051 4.051 6 C -0.107 4.107 7 C 0.008 3.992 8 N -0.473 5.473 9 H 0.419 0.581 10 H 0.416 0.584 11 C 0.049 3.951 12 C -0.128 4.128 13 C -0.051 4.051 14 C -0.104 4.104 15 C -0.051 4.051 16 C -0.112 4.112 17 C 0.321 3.679 18 O -0.720 6.720 19 O -0.609 6.609 20 C 0.499 3.501 21 O -0.629 6.629 22 O -0.669 6.669 23 C -0.119 4.119 24 C 0.079 3.921 25 F -0.126 7.126 26 H 0.107 0.893 27 H 0.060 0.940 28 H 0.062 0.938 29 H 0.147 0.853 30 H 0.143 0.857 31 H 0.143 0.857 32 H 0.153 0.847 33 H 0.159 0.841 34 H 0.182 0.818 35 H 0.168 0.832 36 H 0.174 0.826 37 H 0.180 0.820 38 H 0.344 0.656 39 H 0.348 0.652 40 H 0.139 0.861 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.580 0.402 11.869 13.577 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 -0.071 4.071 2 O -0.219 6.219 3 C 0.061 3.939 4 C -0.193 4.193 5 C -0.070 4.070 6 C -0.109 4.109 7 C -0.098 4.098 8 N 0.032 4.968 9 H 0.254 0.746 10 H 0.250 0.750 11 C -0.073 4.073 12 C -0.129 4.129 13 C -0.069 4.069 14 C -0.122 4.122 15 C -0.068 4.068 16 C -0.129 4.129 17 C 0.309 3.691 18 O -0.552 6.552 19 O -0.439 6.439 20 C 0.328 3.672 21 O -0.537 6.537 22 O -0.585 6.585 23 C -0.138 4.138 24 C 0.059 3.941 25 F -0.105 7.105 26 H 0.125 0.875 27 H 0.079 0.921 28 H 0.080 0.920 29 H 0.164 0.836 30 H 0.160 0.840 31 H 0.160 0.840 32 H 0.171 0.829 33 H 0.176 0.824 34 H 0.199 0.801 35 H 0.185 0.815 36 H 0.191 0.809 37 H 0.197 0.803 38 H 0.182 0.818 39 H 0.185 0.815 40 H 0.156 0.844 Dipole moment (debyes) X Y Z Total from point charges 8.015 0.393 10.858 13.501 hybrid contribution -2.275 -0.263 1.260 2.614 sum 5.739 0.130 12.117 13.408 Atomic orbital electron populations 1.23220 0.77186 1.04873 1.01852 1.86167 1.22320 1.25347 1.88085 1.19092 0.90832 0.86022 0.97966 1.21205 1.00908 0.90974 1.06249 1.20828 0.92946 0.98126 0.95090 1.18974 0.94232 0.91553 1.06093 1.24073 0.87312 0.98593 0.99813 1.44066 1.17758 1.16046 1.18902 0.74567 0.75048 1.22492 0.97431 0.85152 1.02194 1.20383 0.95279 1.07704 0.89545 1.21742 0.86611 0.95570 1.02970 1.21914 1.01826 0.96053 0.92397 1.21637 0.92085 0.95916 0.97198 1.21892 0.87059 1.00024 1.03964 1.29013 0.48963 1.03684 0.87401 1.93116 1.27201 1.95950 1.38913 1.93441 1.24603 1.97463 1.28365 1.17885 0.86963 0.79004 0.83318 1.90892 1.59071 1.53858 1.49895 1.90804 1.22503 1.65409 1.79781 1.20642 1.00442 0.90198 1.02513 1.16700 0.86036 0.82753 1.08579 1.91543 1.76212 1.48599 1.94132 0.87480 0.92112 0.91962 0.83557 0.83969 0.83979 0.82881 0.82394 0.80110 0.81498 0.80874 0.80317 0.81839 0.81466 0.84359 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 27. 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 0.02 -0.03 9.81 101.05 0.99 0.96 16 2 O -0.31 -0.80 10.36 -19.58 -0.20 -1.00 16 3 C 0.11 0.27 6.69 -39.18 -0.26 0.01 16 4 C -0.17 -0.12 9.04 -39.45 -0.36 -0.47 16 5 C -0.05 -0.04 9.66 -39.59 -0.38 -0.43 16 6 C -0.11 -0.10 4.82 -104.60 -0.50 -0.61 16 7 C 0.01 0.00 2.45 -70.02 -0.17 -0.17 16 8 N -0.47 2.33 1.00 -110.46 -0.11 2.22 16 9 H 0.42 -2.70 6.62 -39.29 -0.26 -2.96 16 10 H 0.42 -2.60 6.56 -39.29 -0.26 -2.85 16 11 C 0.05 -0.25 4.24 -4.98 -0.02 -0.27 16 12 C -0.13 0.92 5.38 -104.29 -0.56 0.36 16 13 C -0.05 0.46 9.66 -39.63 -0.38 0.08 16 14 C -0.10 1.06 10.04 -39.49 -0.40 0.66 16 15 C -0.05 0.50 10.03 -39.63 -0.40 0.10 16 16 C -0.11 0.82 9.76 -39.25 -0.38 0.43 16 17 C 0.32 -1.75 9.69 -38.72 -0.38 -2.13 16 18 O -0.72 1.30 12.18 -57.73 -0.70 0.60 16 19 O -0.61 -0.87 17.29 -57.73 -1.00 -1.87 16 20 C 0.50 4.24 6.51 36.00 0.23 4.47 16 21 O -0.63 -9.19 18.00 -20.23 -0.36 -9.55 16 22 O -0.67 -6.56 15.77 -20.23 -0.32 -6.88 16 23 C -0.12 -0.10 9.28 -39.54 -0.37 -0.47 16 24 C 0.08 0.23 7.31 -39.30 -0.29 -0.06 16 25 F -0.13 -0.53 17.11 2.25 0.04 -0.49 16 26 H 0.11 -0.31 8.14 -51.93 -0.42 -0.73 16 27 H 0.06 -0.18 7.66 -51.93 -0.40 -0.58 16 28 H 0.06 -0.14 7.66 -51.93 -0.40 -0.53 16 29 H 0.15 -0.26 6.30 -52.49 -0.33 -0.59 16 30 H 0.14 -0.07 8.03 -52.49 -0.42 -0.49 16 31 H 0.14 -0.05 7.85 -51.93 -0.41 -0.46 16 32 H 0.15 -0.57 6.44 -51.93 -0.33 -0.91 16 33 H 0.16 -0.61 6.00 -51.93 -0.31 -0.92 16 34 H 0.18 -1.84 8.04 -52.49 -0.42 -2.26 16 35 H 0.17 -2.01 8.06 -52.49 -0.42 -2.44 16 36 H 0.17 -2.10 8.06 -52.48 -0.42 -2.52 16 37 H 0.18 -1.25 7.81 -52.49 -0.41 -1.66 16 38 H 0.34 -0.75 8.91 45.56 0.41 -0.35 16 39 H 0.35 -0.25 8.91 45.56 0.41 0.16 16 40 H 0.14 -0.26 6.76 -52.49 -0.35 -0.62 16 LS Contribution 343.91 15.07 5.18 5.18 Total: 0.00 -24.16 343.91 -5.86 -30.02 By element: Atomic # 1 Polarization: -15.94 SS G_CDS: -4.76 Total: -20.70 kcal Atomic # 6 Polarization: 6.09 SS G_CDS: -3.62 Total: 2.47 kcal Atomic # 7 Polarization: 2.33 SS G_CDS: -0.11 Total: 2.22 kcal Atomic # 8 Polarization: -16.11 SS G_CDS: -2.59 Total: -18.70 kcal Atomic # 9 Polarization: -0.53 SS G_CDS: 0.04 Total: -0.49 kcal Total LS contribution 5.18 Total: 5.18 kcal Total: -24.16 -5.86 -30.02 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. REAL300018082025.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 73.802 kcal (2) G-P(sol) polarization free energy of solvation -24.157 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 49.645 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.861 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -30.018 kcal (6) G-S(sol) free energy of system = (1) + (5) 43.784 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.81 seconds