Wall clock time and date at job start Mon Jan 13 2020 22:52:08 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 1.21924 * 1 3 3 O 1.21931 * 119.99956 * 2 1 4 4 C 1.50696 * 119.99925 * 180.02562 * 2 1 3 5 5 C 1.54417 * 129.01278 * 149.99817 * 4 2 1 6 6 C 1.54414 * 78.89303 * 180.63924 * 5 4 2 7 7 C 1.50699 * 129.01196 * 180.64059 * 6 5 4 8 8 O 1.21276 * 120.00458 * 0.02562 * 7 6 5 9 9 N 1.34783 * 119.99851 * 180.02562 * 7 6 5 10 10 C 1.47530 * 125.65658 * 359.97438 * 9 7 6 11 11 C 1.55143 * 104.99608 * 203.95145 * 10 9 7 12 12 C 1.53951 * 101.42105 * 324.25589 * 11 10 9 13 13 C 1.52508 * 115.78294 * 264.92287 * 12 11 10 14 14 C 1.54021 * 86.78375 * 217.17919 * 13 12 11 15 15 C 1.52998 * 113.57645 * 139.12408 * 14 13 12 16 Xx 1.56998 * 109.46834 * 174.99745 * 15 14 13 17 16 O 1.42001 * 120.00364 * 0.02562 * 16 15 14 18 17 O 1.42000 * 119.99731 * 179.97438 * 16 15 14 19 18 C 1.52492 * 115.81450 * 163.40493 * 12 11 10 20 19 C 1.47335 * 125.65882 * 180.02562 * 9 7 6 21 20 C 1.54893 * 84.49417 * 43.15469 * 6 5 4 22 21 C 1.54886 * 84.49357 * 318.13458 * 6 5 4 23 22 H 1.09005 * 114.93395 * 68.15384 * 5 4 2 24 23 H 1.08997 * 114.98571 * 293.12680 * 5 4 2 25 24 H 1.09001 * 110.33812 * 322.82637 * 10 9 7 26 25 H 1.08998 * 110.34017 * 85.06974 * 10 9 7 27 26 H 1.08996 * 111.03499 * 206.21799 * 11 10 9 28 27 H 1.08997 * 111.03512 * 82.28838 * 11 10 9 29 28 H 1.09002 * 113.68026 * 331.67237 * 13 12 11 30 29 H 1.09001 * 113.67668 * 102.68804 * 13 12 11 31 30 H 1.09004 * 113.57018 * 269.90818 * 14 13 12 32 31 H 1.08996 * 109.47357 * 295.00367 * 15 14 13 33 32 H 1.08998 * 109.46635 * 55.00582 * 15 14 13 34 33 H 0.96703 * 113.99797 * 179.97438 * 17 16 15 35 34 H 0.96701 * 114.00508 * 180.02562 * 18 16 15 36 35 H 1.09007 * 113.67476 * 257.19602 * 19 12 11 37 36 H 1.08999 * 113.67712 * 28.19994 * 19 12 11 38 37 H 1.09002 * 109.97920 * 58.66180 * 20 9 7 39 38 H 1.09005 * 110.00578 * 297.39747 * 20 9 7 40 39 H 1.08995 * 114.97992 * 69.38800 * 21 6 5 41 40 H 1.08998 * 114.97903 * 204.57088 * 21 6 5 42 41 H 1.09005 * 114.97431 * 155.43055 * 22 6 5 43 42 H 1.08997 * 114.97631 * 290.60301 * 22 6 5 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 1.0560 0.0000 4 6 1.9727 -1.3051 -0.0006 5 6 3.3586 -1.6271 -0.6007 6 6 2.9576 -3.0020 -0.0234 7 6 3.7281 -4.2971 -0.0352 8 8 4.8244 -4.3458 -0.5515 9 7 3.1988 -5.4013 0.5280 10 6 1.8819 -5.4832 1.1879 11 6 1.9957 -6.6840 2.1636 12 6 2.8899 -7.6458 1.3602 13 6 2.1581 -8.7041 0.5414 14 6 3.3015 -9.6638 0.9209 15 6 2.8258 -11.0768 1.2645 16 8 5.3825 -11.4727 1.3967 17 8 3.8824 -13.3692 1.8465 18 6 3.5385 -8.7720 2.1580 19 6 3.8399 -6.7265 0.5878 20 6 1.5692 -2.6861 -0.6331 21 6 2.4492 -2.1790 1.1862 22 1 4.1991 -1.1461 -0.1002 23 1 3.4108 -1.5830 -1.6885 24 1 1.6766 -4.5655 1.7391 25 1 1.0997 -5.6665 0.4512 26 1 1.0182 -7.1265 2.3551 27 1 2.4781 -6.3871 3.0948 28 1 1.1916 -8.9885 0.9574 29 1 2.1115 -8.4784 -0.5239 30 1 4.1302 -9.6560 0.2128 31 1 2.2130 -11.0449 2.1653 32 1 2.2360 -11.4726 0.4377 33 1 6.0828 -12.1177 1.5660 34 1 4.7060 -13.8583 1.9788 35 1 4.5921 -8.6012 2.3793 36 1 2.9647 -9.0746 3.0340 37 1 4.7948 -6.6551 1.1086 38 1 3.9937 -7.1122 -0.4201 39 1 1.5321 -2.6942 -1.7224 40 1 0.7313 -3.1979 -0.1596 41 1 1.6662 -2.6592 1.7731 42 1 3.2305 -1.7157 1.7886 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300009850873.mol2 43 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 22:52:08 Heat of formation + Delta-G solvation = 47.181104 kcal Electronic energy + Delta-G solvation = -26098.343474 eV Core-core repulsion = 22089.508018 eV Total energy + Delta-G solvation = -4008.835456 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 295.165 amu Computer time = 0.85 seconds Orbital eigenvalues (eV) -41.72359 -41.13732 -38.65487 -36.46465 -36.34949 -32.27491 -31.97036 -31.57081 -31.30608 -29.84666 -27.66671 -26.80914 -25.33484 -25.14697 -24.94015 -23.64260 -21.37632 -21.03730 -19.28218 -18.43485 -17.11463 -16.72505 -16.43596 -16.11471 -15.40425 -15.16192 -14.90737 -14.54597 -14.37433 -13.93943 -13.85035 -13.81866 -13.71362 -13.47528 -13.18169 -13.08602 -12.91589 -12.88104 -12.55904 -12.42348 -12.22932 -11.80693 -11.49200 -11.06478 -10.98544 -10.72166 -10.67898 -10.62955 -10.05313 -9.95520 -9.84510 -9.62652 -9.53242 -8.93722 -8.82027 -7.74167 -7.62009 -7.25199 -5.31117 -1.69494 2.56333 2.73675 3.12719 3.26418 3.41551 3.61614 3.71271 3.79555 4.05771 4.25108 4.48285 4.61054 4.67100 4.72981 4.73892 4.82897 4.88506 4.91191 4.93312 5.10027 5.17025 5.23508 5.28538 5.30804 5.38418 5.43301 5.45667 5.55780 5.66416 5.96572 5.98931 6.08184 6.12556 6.22019 6.39626 6.45624 6.53122 6.61151 7.08904 7.35336 7.51372 7.69624 8.18939 10.42494 10.88299 Molecular weight = 295.16amu Principal moments of inertia in cm(-1) A = 0.037519 B = 0.003082 C = 0.002953 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 746.108263 B = 9083.078557 C = 9478.174702 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.685 6.685 2 C 0.545 3.455 3 O -0.683 6.683 4 C -0.149 4.149 5 C -0.078 4.078 6 C -0.180 4.180 7 C 0.596 3.404 8 O -0.534 6.534 9 N -0.618 5.618 10 C 0.096 3.904 11 C -0.118 4.118 12 C -0.094 4.094 13 C -0.090 4.090 14 C -0.171 4.171 15 C 0.387 3.613 16 O -0.708 6.708 17 O -0.740 6.740 18 C -0.112 4.112 19 C 0.132 3.868 20 C -0.089 4.089 21 C -0.086 4.086 22 H 0.072 0.928 23 H 0.070 0.930 24 H 0.087 0.913 25 H 0.072 0.928 26 H 0.089 0.911 27 H 0.086 0.914 28 H 0.103 0.897 29 H 0.100 0.900 30 H 0.146 0.854 31 H 0.138 0.862 32 H 0.137 0.863 33 H 0.327 0.673 34 H 0.326 0.674 35 H 0.092 0.908 36 H 0.098 0.902 37 H 0.077 0.923 38 H 0.072 0.928 39 H 0.069 0.931 40 H 0.072 0.928 41 H 0.073 0.927 42 H 0.071 0.929 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.301 -24.007 4.445 24.417 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 -0.600 6.600 2 C 0.379 3.621 3 O -0.598 6.598 4 C -0.151 4.151 5 C -0.116 4.116 6 C -0.183 4.183 7 C 0.386 3.614 8 O -0.410 6.410 9 N -0.353 5.353 10 C -0.027 4.027 11 C -0.156 4.156 12 C -0.094 4.094 13 C -0.127 4.127 14 C -0.189 4.189 15 C 0.344 3.656 16 O -0.538 6.538 17 O -0.571 6.571 18 C -0.150 4.150 19 C 0.010 3.990 20 C -0.127 4.127 21 C -0.124 4.124 22 H 0.091 0.909 23 H 0.088 0.912 24 H 0.105 0.895 25 H 0.091 0.909 26 H 0.108 0.892 27 H 0.105 0.895 28 H 0.121 0.879 29 H 0.119 0.881 30 H 0.163 0.837 31 H 0.156 0.844 32 H 0.155 0.845 33 H 0.161 0.839 34 H 0.160 0.840 35 H 0.110 0.890 36 H 0.117 0.883 37 H 0.095 0.905 38 H 0.090 0.910 39 H 0.087 0.913 40 H 0.091 0.909 41 H 0.091 0.909 42 H 0.090 0.910 Dipole moment (debyes) X Y Z Total from point charges -1.089 -22.670 3.871 23.024 hybrid contribution 1.669 -1.667 0.244 2.372 sum 0.581 -24.338 4.116 24.690 Atomic orbital electron populations 1.90642 1.17287 1.89886 1.62224 1.16742 0.85399 0.83562 0.76405 1.90660 1.74222 1.32900 1.61978 1.26570 0.95846 0.97787 0.94914 1.23593 0.98016 0.90057 0.99938 1.24171 0.99147 0.92690 1.02291 1.18658 0.84582 0.81941 0.76261 1.90683 1.20563 1.84713 1.45022 1.48422 1.19398 1.09050 1.58448 1.22515 0.85228 0.99738 0.95232 1.22679 0.99939 0.94676 0.98260 1.21857 0.96924 0.93795 0.96858 1.23146 0.95593 0.90880 1.03056 1.24182 1.02858 0.88524 1.03320 1.31952 0.55445 0.74198 1.03992 1.93451 1.31057 1.33740 1.95589 1.93412 1.26402 1.40918 1.96320 1.23052 1.03745 0.92758 0.95408 1.21487 0.95546 0.81855 1.00157 1.24347 0.91981 0.96753 0.99599 1.23922 0.98992 0.94971 0.94479 0.90902 0.91179 0.89473 0.90932 0.89229 0.89515 0.87895 0.88144 0.83667 0.84414 0.84507 0.83911 0.83955 0.88958 0.88315 0.90471 0.90981 0.91250 0.90926 0.90901 0.91019 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -23.83 18.00 -20.23 -0.36 -24.20 16 2 C 0.55 17.61 8.17 36.00 0.29 17.91 16 3 O -0.68 -24.19 18.00 -20.23 -0.36 -24.55 16 4 C -0.15 -3.64 3.58 -170.99 -0.61 -4.26 16 5 C -0.08 -1.70 7.78 -26.71 -0.21 -1.90 16 6 C -0.18 -3.29 2.56 -172.26 -0.44 -3.73 16 7 C 0.60 9.99 7.96 -10.98 -0.09 9.90 16 8 O -0.53 -10.68 17.43 5.56 0.10 -10.58 16 9 N -0.62 -7.38 3.34 -170.78 -0.57 -7.95 16 10 C 0.10 0.84 6.56 -2.34 -0.02 0.82 16 11 C -0.12 -0.58 6.44 -25.10 -0.16 -0.74 16 12 C -0.09 -0.42 0.92 -154.48 -0.14 -0.56 16 13 C -0.09 -0.12 6.88 -26.45 -0.18 -0.30 16 14 C -0.17 -0.49 3.22 -89.41 -0.29 -0.78 16 15 C 0.39 0.91 9.53 37.16 0.35 1.26 16 16 O -0.71 -9.86 16.53 -57.73 -0.95 -10.82 16 17 O -0.74 -11.06 17.78 -57.73 -1.03 -12.09 16 18 C -0.11 -0.43 6.98 -26.30 -0.18 -0.61 16 19 C 0.13 1.18 6.24 -3.53 -0.02 1.16 16 20 C -0.09 -1.73 7.83 -24.71 -0.19 -1.93 16 21 C -0.09 -1.67 7.34 -25.98 -0.19 -1.86 16 22 H 0.07 1.57 7.94 -51.93 -0.41 1.16 16 23 H 0.07 1.48 7.91 -51.93 -0.41 1.07 16 24 H 0.09 0.89 5.76 -51.93 -0.30 0.59 16 25 H 0.07 0.58 8.14 -51.93 -0.42 0.15 16 26 H 0.09 0.22 7.97 -51.93 -0.41 -0.19 16 27 H 0.09 0.47 8.14 -51.93 -0.42 0.04 16 28 H 0.10 -0.15 7.98 -51.93 -0.41 -0.56 16 29 H 0.10 0.18 8.04 -51.93 -0.42 -0.24 16 30 H 0.15 0.76 7.73 -51.93 -0.40 0.36 16 31 H 0.14 -0.16 7.86 -51.93 -0.41 -0.57 16 32 H 0.14 -0.16 8.14 -51.93 -0.42 -0.59 16 33 H 0.33 4.19 8.90 45.56 0.41 4.59 16 34 H 0.33 4.35 8.90 45.56 0.41 4.75 16 35 H 0.09 0.57 8.01 -51.93 -0.42 0.15 16 36 H 0.10 0.19 7.91 -51.93 -0.41 -0.23 16 37 H 0.08 0.78 7.99 -51.93 -0.41 0.36 16 38 H 0.07 0.65 7.89 -51.93 -0.41 0.24 16 39 H 0.07 1.33 7.91 -51.93 -0.41 0.91 16 40 H 0.07 1.26 7.93 -51.93 -0.41 0.85 16 41 H 0.07 1.23 6.47 -51.93 -0.34 0.90 16 42 H 0.07 1.37 7.93 -51.93 -0.41 0.96 16 LS Contribution 348.53 15.07 5.25 5.25 Total: -1.00 -48.96 348.53 -6.87 -55.82 By element: Atomic # 1 Polarization: 21.58 SS G_CDS: -6.86 Total: 14.72 kcal Atomic # 6 Polarization: 16.46 SS G_CDS: -2.08 Total: 14.38 kcal Atomic # 7 Polarization: -7.38 SS G_CDS: -0.57 Total: -7.95 kcal Atomic # 8 Polarization: -79.62 SS G_CDS: -2.61 Total: -82.23 kcal Total LS contribution 5.25 Total: 5.25 kcal Total: -48.96 -6.87 -55.82 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. REAL300009850873.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 103.005 kcal (2) G-P(sol) polarization free energy of solvation -48.958 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 54.047 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.866 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.824 kcal (6) G-S(sol) free energy of system = (1) + (5) 47.181 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.85 seconds