Wall clock time and date at job start Fri Jan 17 2020 00:15:11 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 O 2 2 C 1.22348 * 1 3 3 O 1.22340 * 119.99887 * 2 1 4 4 C 1.47235 * 119.99805 * 179.97438 * 2 1 3 5 5 C 1.40266 * 119.83302 * 180.02562 * 4 2 1 6 6 C 1.36295 * 120.25141 * 180.02562 * 5 4 2 7 7 C 1.39699 * 119.93258 * 359.74012 * 6 5 4 8 8 C 1.46530 * 134.14124 * 179.57138 * 7 6 5 9 9 C 1.34240 * 106.22579 * 180.46711 * 8 7 6 10 10 C 1.50704 * 124.90725 * 180.22637 * 9 8 7 11 11 C 1.52996 * 109.47082 * 90.00171 * 10 9 8 12 12 N 1.46899 * 109.47039 * 179.97438 * 11 10 9 13 13 H 1.00904 * 109.47159 * 300.00266 * 12 11 10 14 14 H 1.00902 * 109.47089 * 60.00284 * 12 11 10 15 15 C 1.46900 * 109.47277 * 180.02562 * 12 11 10 16 16 C 1.50704 * 109.47320 * 180.02562 * 15 12 11 17 17 C 1.38362 * 119.87558 * 269.72596 * 16 15 12 18 18 C 1.37981 * 120.11882 * 179.76396 * 17 16 15 19 19 C 1.39388 * 119.87388 * 0.53092 * 18 17 16 20 Xx 1.57006 * 120.11995 * 179.70035 * 19 18 17 21 20 O 1.41997 * 119.99897 * 180.02562 * 20 19 18 22 21 O 1.42002 * 119.99896 * 0.02562 * 20 19 18 23 22 C 1.39389 * 119.76285 * 359.72313 * 19 18 17 24 23 C 1.37978 * 119.87401 * 0.02562 * 23 19 18 25 24 O 1.34302 * 110.18880 * 0.23075 * 9 8 7 26 25 C 1.34901 * 110.86133 * 359.97438 * 25 9 8 27 26 C 1.38416 * 133.33819 * 179.97438 * 26 25 9 28 27 H 1.07993 * 119.87589 * 359.97438 * 5 4 2 29 28 H 1.07997 * 120.03497 * 179.97438 * 6 5 4 30 29 H 1.08002 * 126.88905 * 0.73602 * 8 7 6 31 30 H 1.09000 * 109.47157 * 210.00361 * 10 9 8 32 31 H 1.08997 * 109.47055 * 330.00131 * 10 9 8 33 32 H 1.09000 * 109.47279 * 300.00115 * 11 10 9 34 33 H 1.08997 * 109.47208 * 60.00054 * 11 10 9 35 34 H 1.09000 * 109.47118 * 300.00187 * 15 12 11 36 35 H 1.08997 * 109.47131 * 59.99979 * 15 12 11 37 36 H 1.07995 * 119.94491 * 0.02562 * 17 16 15 38 37 H 1.08002 * 120.06251 * 180.23248 * 18 17 16 39 38 H 0.96701 * 113.99458 * 179.97438 * 21 20 19 40 39 H 0.96696 * 114.00094 * 179.97438 * 22 20 19 41 40 H 1.07997 * 120.06423 * 180.02562 * 23 19 18 42 41 H 1.07996 * 119.93809 * 179.97438 * 24 23 19 43 42 H 1.07995 * 120.15183 * 0.02562 * 27 26 25 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 1.2235 0.0000 0.0000 3 8 1.8352 1.0595 0.0000 4 6 1.9596 -1.2751 0.0006 5 6 3.3623 -1.2711 0.0011 6 6 4.0523 -2.4464 0.0011 7 6 3.3612 -3.6605 0.0061 8 6 3.7701 -5.0676 -0.0003 9 6 2.6371 -5.7875 -0.0006 10 6 2.5720 -7.2931 -0.0015 11 6 2.5501 -7.8034 1.4407 12 7 2.4860 -9.2710 1.4398 13 1 1.6482 -9.5709 0.9641 14 1 3.2943 -9.6427 0.9638 15 6 2.4643 -9.7611 2.8245 16 6 2.3992 -11.2667 2.8237 17 6 1.1708 -11.9034 2.8286 18 6 1.1053 -13.2817 2.8229 19 6 2.2797 -14.0325 2.8234 20 8 3.4099 -16.3635 2.8252 21 8 0.9526 -16.2574 2.8236 22 6 3.5145 -13.3858 2.8238 23 6 3.5682 -12.0071 2.8243 24 8 1.5699 -4.9721 -0.0002 25 6 1.9535 -3.6788 0.0010 26 6 1.2584 -2.4818 0.0014 27 1 3.8975 -0.3331 0.0007 28 1 5.1323 -2.4393 0.0011 29 1 4.7806 -5.4490 0.0000 30 1 1.6672 -7.6174 -0.5155 31 1 3.4454 -7.6942 -0.5156 32 1 3.4549 -7.4792 1.9547 33 1 1.6767 -7.4023 1.9548 34 1 3.3691 -9.4372 3.3388 35 1 1.5909 -9.3596 3.3384 36 1 0.2616 -11.3207 2.8326 37 1 0.1460 -13.7778 2.8230 38 1 3.2673 -17.3200 2.8259 39 1 1.0121 -17.2225 2.8237 40 1 4.4274 -13.9628 2.8238 41 1 4.5243 -11.5050 2.8250 42 1 0.1784 -2.4817 0.0011 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=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 REAL300018457576.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:15:11 Heat of formation + Delta-G solvation = 145.886582 kcal Electronic energy + Delta-G solvation = -27070.571866 eV Core-core repulsion = 22722.305397 eV Total energy + Delta-G solvation = -4348.266469 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 328.141 amu Computer time = 1.05 seconds Orbital eigenvalues (eV) -43.68699 -43.22574 -41.40079 -38.94782 -37.01259 -36.04200 -34.11292 -33.97848 -33.63812 -33.22566 -33.09425 -32.59975 -30.85508 -29.55631 -28.35676 -26.40744 -25.55846 -24.10908 -23.52683 -23.08223 -22.19441 -21.97692 -20.10408 -19.63506 -19.23269 -18.10327 -18.06510 -17.69849 -17.48039 -17.43943 -17.04781 -16.55109 -16.30943 -16.21301 -16.00163 -15.62367 -15.56789 -15.30667 -15.22827 -14.88728 -14.84235 -14.67820 -14.26815 -14.08616 -13.98896 -13.87199 -13.63792 -13.33750 -12.46770 -12.42993 -12.02282 -11.88298 -11.78366 -11.76354 -11.46421 -10.93398 -10.54002 -9.13589 -8.75660 -8.56856 -8.41778 -8.26626 -6.85439 -3.76495 -2.01408 -1.52674 -0.82269 -0.00427 0.71826 0.87295 0.90082 1.10421 1.27122 1.31677 1.48895 1.80304 1.84278 1.98154 2.16896 2.17193 2.22644 2.33441 2.47591 2.57865 2.62042 2.97149 3.05353 3.17011 3.19276 3.20184 3.23383 3.42953 3.45759 3.75871 3.81361 3.84893 4.08740 4.26918 4.62416 4.88143 5.12626 5.13732 5.14093 5.21759 5.61812 5.65441 5.89213 5.98541 6.08249 6.09773 6.36814 6.58900 9.54961 9.93120 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.676 6.676 2 C 0.517 3.483 3 O -0.672 6.672 4 C -0.085 4.085 5 C -0.090 4.090 6 C -0.089 4.089 7 C -0.154 4.154 8 C -0.161 4.161 9 C -0.028 4.028 10 C -0.056 4.056 11 C -0.010 4.010 12 N -0.510 5.510 13 H 0.431 0.569 14 H 0.430 0.570 15 C 0.047 3.953 16 C -0.161 4.161 17 C -0.051 4.051 18 C -0.106 4.106 19 C 0.323 3.677 20 O -0.636 6.636 21 O -0.634 6.634 22 C -0.107 4.107 23 C -0.052 4.052 24 O -0.194 6.194 25 C 0.054 3.946 26 C -0.083 4.083 27 H 0.141 0.859 28 H 0.124 0.876 29 H 0.154 0.846 30 H 0.105 0.895 31 H 0.113 0.887 32 H 0.141 0.859 33 H 0.141 0.859 34 H 0.149 0.851 35 H 0.150 0.850 36 H 0.171 0.829 37 H 0.180 0.820 38 H 0.347 0.653 39 H 0.347 0.653 40 H 0.180 0.820 41 H 0.170 0.830 42 H 0.140 0.860 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.710 -39.327 7.529 40.977 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 -0.592 6.592 2 C 0.351 3.649 3 O -0.587 6.587 4 C -0.087 4.087 5 C -0.108 4.108 6 C -0.107 4.107 7 C -0.155 4.155 8 C -0.180 4.180 9 C -0.076 4.076 10 C -0.093 4.093 11 C -0.132 4.132 12 N 0.000 5.000 13 H 0.263 0.737 14 H 0.262 0.738 15 C -0.074 4.074 16 C -0.162 4.162 17 C -0.069 4.069 18 C -0.124 4.124 19 C 0.309 3.691 20 O -0.465 6.465 21 O -0.463 6.463 22 C -0.124 4.124 23 C -0.070 4.070 24 O -0.097 6.097 25 C 0.008 3.992 26 C -0.102 4.102 27 H 0.158 0.842 28 H 0.142 0.858 29 H 0.172 0.828 30 H 0.124 0.876 31 H 0.131 0.869 32 H 0.159 0.841 33 H 0.159 0.841 34 H 0.167 0.833 35 H 0.167 0.833 36 H 0.188 0.812 37 H 0.197 0.803 38 H 0.184 0.816 39 H 0.184 0.816 40 H 0.197 0.803 41 H 0.188 0.812 42 H 0.158 0.842 Dipole moment (debyes) X Y Z Total from point charges 8.293 -37.400 7.809 39.096 hybrid contribution 0.242 -2.837 -0.286 2.861 sum 8.535 -40.236 7.523 41.814 Atomic orbital electron populations 1.90782 1.16968 1.90017 1.61450 1.16613 0.86118 0.84453 0.77673 1.90794 1.73814 1.32849 1.61288 1.23032 0.94735 0.98463 0.92505 1.21289 0.94223 0.98293 0.97010 1.20239 0.99462 0.90195 1.00806 1.19841 0.93036 0.93560 1.09043 1.22272 0.98169 0.91824 1.05747 1.20853 0.85765 0.90633 1.10354 1.20274 1.06839 0.89454 0.92743 1.24174 1.11239 0.74413 1.03367 1.44376 1.21428 1.17081 1.17070 0.73692 0.73824 1.22535 1.12006 0.91947 0.80922 1.19876 0.94299 0.93885 1.08140 1.21217 0.98571 0.90318 0.96814 1.21719 1.00812 0.90933 0.98930 1.29104 0.92677 0.48575 0.98720 1.93421 1.28772 1.24337 1.99982 1.93422 1.28580 1.24345 1.99982 1.21706 0.99263 0.92446 0.99017 1.21195 0.99375 0.89427 0.97000 1.83830 1.33384 1.15244 1.77257 1.19619 0.93052 0.82232 1.04323 1.20377 1.01161 0.86495 1.02123 0.84152 0.85772 0.82823 0.87618 0.86869 0.84104 0.84104 0.83285 0.83252 0.81188 0.80287 0.81640 0.81615 0.80316 0.81245 0.84223 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 13. 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 -17.62 17.21 -20.58 -0.35 -17.97 16 2 C 0.52 12.05 7.99 34.39 0.27 12.32 16 3 O -0.67 -17.65 17.21 -20.58 -0.35 -18.00 16 4 C -0.08 -1.31 5.87 -104.98 -0.62 -1.93 16 5 C -0.09 -1.04 9.52 -39.52 -0.38 -1.41 16 6 C -0.09 -0.56 10.03 -39.74 -0.40 -0.96 16 7 C -0.15 -0.63 6.40 -105.05 -0.67 -1.30 16 8 C -0.16 0.51 11.00 -37.65 -0.41 0.10 16 9 C -0.03 0.17 6.49 -35.72 -0.23 -0.06 16 10 C -0.06 0.93 5.95 -27.88 -0.17 0.77 16 11 C -0.01 0.23 5.35 -3.83 -0.02 0.21 16 12 N -0.51 14.21 1.74 -115.06 -0.20 14.01 16 13 H 0.43 -12.67 8.66 -39.29 -0.34 -13.01 16 14 H 0.43 -12.89 8.67 -39.29 -0.34 -13.23 16 15 C 0.05 -1.23 5.50 -4.97 -0.03 -1.26 16 16 C -0.16 3.48 5.36 -104.52 -0.56 2.92 16 17 C -0.05 0.96 9.68 -39.63 -0.38 0.57 16 18 C -0.11 1.39 9.75 -39.25 -0.38 1.01 16 19 C 0.32 -3.07 9.80 -38.73 -0.38 -3.45 16 20 O -0.64 -0.10 17.25 -57.73 -1.00 -1.10 16 21 O -0.63 -0.15 17.25 -57.73 -1.00 -1.15 16 22 C -0.11 1.42 9.75 -39.25 -0.38 1.03 16 23 C -0.05 0.99 9.68 -39.63 -0.38 0.60 16 24 O -0.19 -0.08 10.58 4.05 0.04 -0.04 16 25 C 0.05 0.33 7.40 -38.55 -0.29 0.04 16 26 C -0.08 -0.95 9.61 -39.02 -0.37 -1.32 16 27 H 0.14 1.71 7.62 -52.49 -0.40 1.31 16 28 H 0.12 0.37 8.06 -52.49 -0.42 -0.06 16 29 H 0.15 -1.07 8.06 -52.49 -0.42 -1.49 16 30 H 0.11 -1.85 8.14 -51.93 -0.42 -2.27 16 31 H 0.11 -2.17 8.14 -51.93 -0.42 -2.59 16 32 H 0.14 -3.23 8.14 -51.93 -0.42 -3.65 16 33 H 0.14 -3.05 8.14 -51.93 -0.42 -3.47 16 34 H 0.15 -4.00 8.08 -51.93 -0.42 -4.42 16 35 H 0.15 -3.94 8.08 -51.93 -0.42 -4.36 16 36 H 0.17 -3.69 8.06 -52.49 -0.42 -4.11 16 37 H 0.18 -2.07 7.77 -52.49 -0.41 -2.48 16 38 H 0.35 -0.63 8.90 45.56 0.41 -0.22 16 39 H 0.35 -0.61 8.90 45.56 0.41 -0.21 16 40 H 0.18 -2.11 7.77 -52.49 -0.41 -2.52 16 41 H 0.17 -3.77 8.06 -52.49 -0.42 -4.20 16 42 H 0.14 1.69 7.62 -52.49 -0.40 1.29 16 LS Contribution 373.25 15.07 5.62 5.62 Total: 0.00 -61.71 373.25 -8.72 -70.43 By element: Atomic # 1 Polarization: -53.98 SS G_CDS: -5.71 Total: -59.68 kcal Atomic # 6 Polarization: 13.66 SS G_CDS: -5.78 Total: 7.88 kcal Atomic # 7 Polarization: 14.21 SS G_CDS: -0.20 Total: 14.01 kcal Atomic # 8 Polarization: -35.60 SS G_CDS: -2.66 Total: -38.26 kcal Total LS contribution 5.62 Total: 5.62 kcal Total: -61.71 -8.72 -70.43 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. REAL300018457576.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 216.316 kcal (2) G-P(sol) polarization free energy of solvation -61.709 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 154.607 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.721 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -70.430 kcal (6) G-S(sol) free energy of system = (1) + (5) 145.887 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.05 seconds