Wall clock time and date at job start Mon Jan 13 2020 22:08:39 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 1.21925 * 119.99736 * 2 1 4 4 C 1.50697 * 120.00101 * 179.97438 * 2 1 3 5 5 N 1.46502 * 109.47398 * 0.02562 * 4 2 1 6 6 C 1.45750 * 117.94401 * 270.02470 * 5 4 2 7 7 C 1.52923 * 110.48631 * 199.07497 * 6 5 4 8 8 C 1.53330 * 108.68270 * 309.25351 * 7 6 5 9 9 C 1.53065 * 108.43748 * 67.50903 * 8 7 6 10 10 C 1.50701 * 109.40269 * 190.97947 * 9 8 7 11 11 O 1.21276 * 119.99921 * 85.35527 * 10 9 8 12 12 N 1.34775 * 119.99925 * 265.63319 * 10 9 8 13 13 C 1.47028 * 125.64820 * 4.79758 * 12 10 9 14 14 C 1.54316 * 107.26884 * 181.02305 * 13 12 10 15 15 C 1.55159 * 102.94551 * 22.19373 * 14 13 12 16 16 C 1.52998 * 111.00341 * 206.38733 * 15 14 13 17 Xx 1.57001 * 109.47212 * 293.54116 * 16 15 14 18 17 O 1.41993 * 120.00243 * 149.99982 * 17 16 15 19 18 O 1.42003 * 119.99889 * 330.00271 * 17 16 15 20 19 C 1.47427 * 125.64843 * 184.48967 * 12 10 9 21 20 C 1.33349 * 117.94792 * 89.99733 * 5 4 2 22 21 O 1.21286 * 118.24143 * 357.78228 * 21 5 4 23 22 H 1.09007 * 109.46828 * 240.00078 * 4 2 1 24 23 H 1.09000 * 109.47240 * 120.00347 * 4 2 1 25 24 H 1.09004 * 109.30320 * 319.38065 * 6 5 4 26 25 H 1.08999 * 109.30613 * 78.96645 * 6 5 4 27 26 H 1.09003 * 109.60423 * 69.00142 * 7 6 5 28 27 H 1.09005 * 109.60477 * 189.48961 * 7 6 5 29 28 H 1.09003 * 109.65965 * 307.77555 * 8 7 6 30 29 H 1.09000 * 109.67502 * 187.24857 * 8 7 6 31 30 H 1.09002 * 109.33213 * 71.19222 * 9 8 7 32 31 H 1.09002 * 109.88005 * 300.43918 * 13 12 10 33 32 H 1.08999 * 109.88055 * 61.44919 * 13 12 10 34 33 H 1.09005 * 110.71932 * 140.55313 * 14 13 12 35 34 H 1.08998 * 110.72402 * 263.64889 * 14 13 12 36 35 H 1.09002 * 111.00573 * 82.57031 * 15 14 13 37 36 H 1.08993 * 109.47613 * 53.54350 * 16 15 14 38 37 H 1.09000 * 109.47022 * 173.54505 * 16 15 14 39 38 H 0.96700 * 114.00755 * 180.02562 * 18 17 16 40 39 H 0.96703 * 113.99744 * 179.97438 * 19 17 16 41 40 H 1.09001 * 110.36453 * 274.74753 * 20 12 10 42 41 H 1.08998 * 110.36603 * 37.06434 * 20 12 10 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 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 7 1.0208 -2.4187 0.0005 6 6 0.5761 -2.9372 1.2880 7 6 -0.0080 -4.3412 1.1266 8 6 -1.0463 -4.3146 -0.0013 9 6 -0.3182 -4.0613 -1.3236 10 6 -1.3279 -3.7631 -2.4020 11 8 -1.7387 -2.6320 -2.5519 12 7 -1.7784 -4.7545 -3.1961 13 6 -1.4477 -6.1804 -3.0578 14 6 -2.1677 -6.9303 -4.1982 15 6 -2.4066 -5.8156 -5.2507 16 6 -3.6188 -6.1389 -6.1264 17 8 -4.3634 -8.2747 -7.3893 18 8 -1.9764 -7.6822 -7.4037 19 6 -2.6894 -4.5896 -4.3434 20 6 0.6151 -2.8939 -1.1776 21 8 1.0221 -2.3548 -2.1849 22 1 2.5994 -1.3624 0.8907 23 1 2.5995 -1.3632 -0.8893 24 1 1.4232 -2.9760 1.9728 25 1 -0.1884 -2.2771 1.6977 26 1 0.7880 -5.0417 0.8742 27 1 -0.4865 -4.6474 2.0570 28 1 -1.7651 -3.5156 0.1807 29 1 -1.5648 -5.2723 -0.0455 30 1 0.2522 -4.9490 -1.5972 31 1 -0.3703 -6.3211 -3.1438 32 1 -1.7937 -6.5492 -2.0921 33 1 -1.5308 -7.7155 -4.6059 34 1 -3.1137 -7.3450 -3.8502 35 1 -1.5174 -5.6574 -5.8610 36 1 -4.4827 -6.3373 -5.4922 37 1 -3.8331 -5.2914 -6.7775 38 1 -4.0760 -9.0265 -7.9253 39 1 -1.8852 -8.4827 -7.9386 40 1 -3.7265 -4.5941 -4.0079 41 1 -2.4660 -3.6648 -4.8753 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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 REAL300009850745.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 22:08:39 Heat of formation + Delta-G solvation = -98.196855 kcal Electronic energy + Delta-G solvation = -27656.936173 eV Core-core repulsion = 23385.914692 eV Total energy + Delta-G solvation = -4271.021480 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 300.160 amu Computer time = 1.08 seconds Orbital eigenvalues (eV) -40.95442 -39.66691 -37.86290 -36.64285 -36.01187 -33.85166 -33.12710 -31.99505 -31.88914 -31.33219 -30.30511 -29.87324 -26.91312 -26.77120 -24.64942 -23.44246 -22.12939 -21.21678 -20.06312 -18.62010 -17.75727 -17.46636 -16.97669 -16.12941 -15.96149 -15.44935 -15.31425 -14.74845 -14.60968 -14.36812 -14.21028 -13.99542 -13.91090 -13.69304 -13.55324 -13.23909 -13.17472 -13.06877 -12.91415 -12.76979 -12.27192 -12.17413 -12.02479 -11.72302 -11.52029 -11.32331 -11.15974 -11.00252 -10.53492 -10.06817 -9.98204 -9.83059 -9.14214 -9.06149 -8.92893 -8.42418 -7.50983 -7.38376 -6.73391 -5.31866 -1.75083 2.33183 2.55203 3.17552 3.26612 3.44507 3.60109 3.71498 3.78398 4.01203 4.37468 4.47900 4.52118 4.58741 4.63059 4.71078 4.88256 4.95134 5.09422 5.13333 5.16808 5.23142 5.35521 5.48305 5.52169 5.55450 5.64158 5.76896 5.78493 5.87788 6.00730 6.29669 6.47504 6.67275 6.88197 7.08671 7.12223 7.50529 7.68313 8.04092 8.18202 8.85385 10.66280 11.04881 Molecular weight = 300.16amu Principal moments of inertia in cm(-1) A = 0.026528 B = 0.003605 C = 0.003419 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1055.217509 B = 7765.450820 C = 8187.904308 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.681 6.681 2 C 0.485 3.515 3 O -0.704 6.704 4 C 0.040 3.960 5 N -0.566 5.566 6 C 0.112 3.888 7 C -0.129 4.129 8 C -0.111 4.111 9 C -0.112 4.112 10 C 0.553 3.447 11 O -0.490 6.490 12 N -0.625 5.625 13 C 0.095 3.905 14 C -0.120 4.120 15 C -0.169 4.169 16 C 0.390 3.610 17 O -0.729 6.729 18 O -0.709 6.709 19 C 0.139 3.861 20 C 0.531 3.469 21 O -0.543 6.543 22 H 0.072 0.928 23 H 0.083 0.917 24 H 0.072 0.928 25 H 0.072 0.928 26 H 0.071 0.929 27 H 0.088 0.912 28 H 0.084 0.916 29 H 0.076 0.924 30 H 0.114 0.886 31 H 0.077 0.923 32 H 0.079 0.921 33 H 0.103 0.897 34 H 0.087 0.913 35 H 0.136 0.864 36 H 0.144 0.856 37 H 0.145 0.855 38 H 0.327 0.673 39 H 0.328 0.672 40 H 0.082 0.918 41 H 0.102 0.898 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.268 -21.746 -2.379 23.386 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 -0.595 6.595 2 C 0.319 3.681 3 O -0.621 6.621 4 C -0.084 4.084 5 N -0.297 5.297 6 C -0.012 4.012 7 C -0.167 4.167 8 C -0.149 4.149 9 C -0.137 4.137 10 C 0.340 3.660 11 O -0.360 6.360 12 N -0.363 5.363 13 C -0.028 4.028 14 C -0.158 4.158 15 C -0.188 4.188 16 C 0.346 3.654 17 O -0.559 6.559 18 O -0.539 6.539 19 C 0.015 3.985 20 C 0.316 3.684 21 O -0.421 6.421 22 H 0.090 0.910 23 H 0.101 0.899 24 H 0.090 0.910 25 H 0.091 0.909 26 H 0.090 0.910 27 H 0.106 0.894 28 H 0.102 0.898 29 H 0.095 0.905 30 H 0.132 0.868 31 H 0.095 0.905 32 H 0.098 0.902 33 H 0.122 0.878 34 H 0.106 0.894 35 H 0.154 0.846 36 H 0.161 0.839 37 H 0.162 0.838 38 H 0.161 0.839 39 H 0.162 0.838 40 H 0.100 0.900 41 H 0.121 0.879 Dipole moment (debyes) X Y Z Total from point charges -8.746 -19.119 -2.022 21.122 hybrid contribution 0.618 -1.906 -0.998 2.239 sum -8.128 -21.026 -3.021 22.744 Atomic orbital electron populations 1.90629 1.17575 1.90166 1.61161 1.18463 0.86804 0.86165 0.76674 1.90643 1.74172 1.33860 1.63403 1.22968 0.92950 0.90620 1.01866 1.46677 1.44737 1.33609 1.04691 1.21378 1.00076 0.94071 0.85644 1.21869 0.98567 0.97109 0.99181 1.21610 0.98559 1.03092 0.91625 1.21313 0.96273 1.00132 0.95964 1.19726 0.81415 0.83539 0.81287 1.90873 1.56229 1.20323 1.68564 1.48390 1.49600 1.07715 1.30627 1.22187 1.01046 0.80003 0.99528 1.22801 1.02917 0.97027 0.93071 1.23691 1.01114 0.97284 0.96729 1.31534 0.95528 0.56574 0.81718 1.93427 1.39254 1.47296 1.75971 1.93431 1.39359 1.45093 1.76009 1.21935 0.95415 0.94864 0.86258 1.18801 0.81683 0.84057 0.83824 1.90700 1.56719 1.58949 1.35743 0.90969 0.89854 0.90961 0.90939 0.91010 0.89388 0.89770 0.90529 0.86779 0.90456 0.90228 0.87829 0.89407 0.84571 0.83861 0.83759 0.83855 0.83755 0.90024 0.87934 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -25.34 17.32 -20.23 -0.35 -25.69 16 2 C 0.48 16.78 8.11 36.00 0.29 17.07 16 3 O -0.70 -26.67 18.00 -20.23 -0.36 -27.03 16 4 C 0.04 1.07 5.76 -5.19 -0.03 1.04 16 5 N -0.57 -12.72 2.30 -176.33 -0.41 -13.12 16 6 C 0.11 1.87 6.39 -4.49 -0.03 1.84 16 7 C -0.13 -1.44 6.02 -26.60 -0.16 -1.60 16 8 C -0.11 -1.34 5.32 -26.53 -0.14 -1.48 16 9 C -0.11 -1.73 2.38 -93.14 -0.22 -1.95 16 10 C 0.55 8.99 6.45 -10.99 -0.07 8.92 16 11 O -0.49 -10.90 16.47 -6.11 -0.10 -11.00 16 12 N -0.62 -6.42 3.32 -170.38 -0.57 -6.99 16 13 C 0.10 0.60 6.20 -3.06 -0.02 0.58 16 14 C -0.12 -0.59 6.41 -24.90 -0.16 -0.75 16 15 C -0.17 -0.83 2.86 -88.35 -0.25 -1.08 16 16 C 0.39 1.34 8.93 37.16 0.33 1.67 16 17 O -0.73 -10.65 17.78 -57.73 -1.03 -11.68 16 18 O -0.71 -9.87 16.89 -57.73 -0.98 -10.84 16 19 C 0.14 0.92 6.36 -2.41 -0.02 0.90 16 20 C 0.53 11.91 6.63 -11.87 -0.08 11.83 16 21 O -0.54 -14.78 15.36 -6.12 -0.09 -14.87 16 22 H 0.07 1.65 7.86 -51.93 -0.41 1.25 16 23 H 0.08 2.25 7.20 -51.93 -0.37 1.88 16 24 H 0.07 1.03 7.92 -51.93 -0.41 0.62 16 25 H 0.07 1.37 8.14 -51.93 -0.42 0.94 16 26 H 0.07 0.67 8.12 -51.93 -0.42 0.25 16 27 H 0.09 0.72 8.14 -51.93 -0.42 0.30 16 28 H 0.08 1.26 8.09 -51.93 -0.42 0.84 16 29 H 0.08 0.61 8.14 -51.93 -0.42 0.18 16 30 H 0.11 1.32 6.91 -51.93 -0.36 0.96 16 31 H 0.08 0.50 7.63 -51.93 -0.40 0.11 16 32 H 0.08 0.37 8.14 -51.93 -0.42 -0.05 16 33 H 0.10 0.64 8.14 -51.93 -0.42 0.22 16 34 H 0.09 0.28 8.02 -51.93 -0.42 -0.14 16 35 H 0.14 0.94 7.89 -51.93 -0.41 0.54 16 36 H 0.14 0.00 8.11 -51.93 -0.42 -0.42 16 37 H 0.14 -0.02 8.14 -51.93 -0.42 -0.44 16 38 H 0.33 4.22 8.90 45.56 0.41 4.63 16 39 H 0.33 4.11 8.90 45.56 0.41 4.52 16 40 H 0.08 0.32 8.04 -51.93 -0.42 -0.10 16 41 H 0.10 0.81 8.09 -51.93 -0.42 0.39 16 LS Contribution 345.81 15.07 5.21 5.21 Total: -1.00 -56.72 345.81 -5.83 -62.55 By element: Atomic # 1 Polarization: 23.06 SS G_CDS: -6.60 Total: 16.46 kcal Atomic # 6 Polarization: 37.56 SS G_CDS: -0.55 Total: 37.00 kcal Atomic # 7 Polarization: -19.14 SS G_CDS: -0.97 Total: -20.11 kcal Atomic # 8 Polarization: -98.20 SS G_CDS: -2.91 Total: -101.11 kcal Total LS contribution 5.21 Total: 5.21 kcal Total: -56.72 -5.83 -62.55 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. REAL300009850745.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 -35.651 kcal (2) G-P(sol) polarization free energy of solvation -56.719 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -92.370 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.827 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -62.546 kcal (6) G-S(sol) free energy of system = (1) + (5) -98.197 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.08 seconds