Wall clock time and date at job start Mon Jan 13 2020 22:10:55 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 C 2 2 C 1.52999 * 1 3 3 C 1.53000 * 115.56298 * 2 1 4 4 C 1.53079 * 117.51039 * 214.29624 * 2 1 3 5 5 C 1.52999 * 117.49109 * 145.03995 * 4 2 1 6 6 C 1.52991 * 117.53187 * 359.97438 * 4 2 1 7 7 C 1.52996 * 117.49746 * 145.69126 * 2 1 3 8 8 C 1.50703 * 117.49979 * 214.99882 * 7 2 1 9 9 O 1.21921 * 119.99996 * 159.79429 * 8 7 2 10 10 O 1.21922 * 119.99925 * 339.79963 * 8 7 2 11 11 C 1.50701 * 117.50143 * 359.97438 * 7 2 1 12 12 O 1.21289 * 119.99760 * 312.09319 * 11 7 2 13 13 N 1.34770 * 120.00432 * 132.09307 * 11 7 2 14 14 C 1.46931 * 120.63147 * 173.74411 * 13 11 7 15 15 C 1.53191 * 108.77554 * 233.62953 * 14 13 11 16 16 C 1.53047 * 109.31425 * 305.36572 * 15 14 13 17 17 C 1.53045 * 109.53607 * 61.36627 * 16 15 14 18 18 C 1.53002 * 109.49703 * 178.68485 * 17 16 15 19 Xx 1.57000 * 109.47110 * 294.83641 * 18 17 16 20 19 O 1.42007 * 119.99789 * 0.02562 * 19 18 17 21 20 O 1.41996 * 120.00278 * 179.97438 * 19 18 17 22 21 C 1.46926 * 120.63167 * 353.76637 * 13 11 7 23 22 H 1.09001 * 109.46611 * 325.70461 * 1 2 3 24 23 H 1.08999 * 109.47120 * 85.70062 * 1 2 3 25 24 H 1.08994 * 109.47101 * 205.70679 * 1 2 3 26 25 H 1.09008 * 109.46973 * 202.52699 * 3 2 1 27 26 H 1.09002 * 109.47226 * 322.52937 * 3 2 1 28 27 H 1.08999 * 109.47265 * 82.53090 * 3 2 1 29 28 H 1.08998 * 109.47155 * 179.97438 * 5 4 2 30 29 H 1.09000 * 109.46961 * 299.98918 * 5 4 2 31 30 H 1.08995 * 109.47468 * 59.99413 * 5 4 2 32 31 H 1.08999 * 109.47500 * 328.33760 * 6 4 2 33 32 H 1.08999 * 109.47711 * 88.34172 * 6 4 2 34 33 H 1.09004 * 109.47326 * 208.34312 * 6 4 2 35 34 H 1.08997 * 109.58780 * 353.41549 * 14 13 11 36 35 H 1.08994 * 109.58426 * 113.70102 * 14 13 11 37 36 H 1.09001 * 109.49828 * 65.31751 * 15 14 13 38 37 H 1.08999 * 109.50089 * 185.41716 * 15 14 13 39 38 H 1.08997 * 109.46213 * 181.38397 * 16 15 14 40 39 H 1.08999 * 109.46057 * 301.34630 * 16 15 14 41 40 H 1.08994 * 109.49673 * 58.58718 * 17 16 15 42 41 H 1.09000 * 109.47011 * 54.83489 * 18 17 16 43 42 H 1.08999 * 109.46793 * 174.83550 * 18 17 16 44 43 H 0.96698 * 113.99577 * 179.97438 * 20 19 18 45 44 H 0.96696 * 114.00386 * 180.02562 * 21 19 18 46 45 H 1.08994 * 109.59175 * 246.15960 * 22 13 11 47 46 H 1.09005 * 109.58560 * 6.58581 * 22 13 11 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 6 1.5300 0.0000 0.0000 3 6 2.1902 1.3802 0.0000 4 6 2.2371 -1.1216 -0.7650 5 6 3.5499 -0.7765 -1.4710 6 6 1.3605 -2.1579 -1.4710 7 6 2.2364 -1.1210 0.7649 8 6 3.5290 -0.7811 1.4612 9 8 3.9397 -1.4898 2.3643 10 8 4.1640 0.2027 1.1215 11 6 1.3720 -2.1403 1.4612 12 8 0.4477 -1.7773 2.1576 13 7 1.6259 -3.4552 1.3102 14 6 0.8816 -4.4556 2.0874 15 6 1.8823 -5.3616 2.8117 16 6 2.8571 -5.9557 1.7924 17 6 3.6336 -4.8277 1.1091 18 6 4.6309 -5.4242 0.1139 19 8 5.6500 -6.3539 2.3067 20 8 6.7517 -6.9105 0.1793 21 6 2.6527 -3.9157 0.3654 22 1 -0.3632 0.8490 0.5791 23 1 -0.3633 0.0770 -1.0248 24 1 -0.3633 -0.9259 0.4457 25 1 3.2034 1.2984 -0.3937 26 1 1.6112 2.0600 -0.6252 27 1 2.2265 1.7657 1.0189 28 1 3.9381 -1.6641 -1.9704 29 1 3.3711 0.0065 -2.2079 30 1 4.2757 -0.4260 -0.7373 31 1 0.4356 -2.2939 -0.9105 32 1 1.1275 -1.8113 -2.4779 33 1 1.8938 -3.1068 -1.5278 34 1 0.2482 -3.9531 2.8184 35 1 0.2633 -5.0528 1.4173 36 1 2.4358 -4.7775 3.5470 37 1 1.3464 -6.1666 3.3146 38 1 3.5550 -6.6201 2.3018 39 1 2.3006 -6.5191 1.0434 40 1 4.1706 -4.2487 1.8603 41 1 4.1034 -6.0756 -0.5829 42 1 5.1182 -4.6205 -0.4380 43 1 6.3573 -6.8863 2.6954 44 1 7.3685 -7.3972 0.7429 45 1 2.1808 -4.4705 -0.4454 46 1 3.1878 -3.0569 -0.0398 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300009850752.mol2 47 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 22:10:55 Heat of formation + Delta-G solvation = -52.304955 kcal Electronic energy + Delta-G solvation = -30111.637998 eV Core-core repulsion = 26043.865546 eV Total energy + Delta-G solvation = -4067.772453 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 299.196 amu Computer time = 1.34 seconds Orbital eigenvalues (eV) -40.91314 -38.74979 -37.22015 -36.16500 -33.47472 -32.68087 -32.13332 -31.39405 -30.82424 -30.56919 -28.18691 -27.98648 -26.58324 -25.70592 -25.16267 -22.82771 -21.40350 -20.54778 -19.39833 -17.73689 -17.33585 -16.24832 -15.69605 -15.33244 -15.16018 -14.79123 -14.36942 -14.25714 -13.93589 -13.75324 -13.64964 -13.51873 -13.21067 -13.07945 -12.79581 -12.70494 -12.64268 -12.48121 -12.04934 -12.01933 -11.85348 -11.73263 -11.45831 -11.30774 -11.21497 -11.16135 -10.96316 -10.79332 -10.66710 -10.12937 -9.76071 -9.49923 -9.41706 -9.00729 -8.76581 -8.54998 -8.28181 -7.71722 -7.63431 -7.25931 -4.81719 -1.19789 3.01620 3.23783 3.83616 3.96996 4.06466 4.17349 4.50996 4.72236 4.91401 4.96683 5.00885 5.02849 5.15506 5.19801 5.39250 5.43470 5.52251 5.58672 5.63387 5.69403 5.79860 5.83676 5.90432 5.95220 6.03605 6.07387 6.13176 6.14314 6.24959 6.31458 6.33687 6.39506 6.43441 6.48988 6.63071 6.64326 6.72322 6.75260 6.89650 7.10532 7.36540 7.64596 8.01275 8.18917 8.65080 10.31225 10.71657 Molecular weight = 299.20amu Principal moments of inertia in cm(-1) A = 0.016185 B = 0.006620 C = 0.005864 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1729.605748 B = 4228.378545 C = 4773.938965 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.119 4.119 2 C -0.070 4.070 3 C -0.101 4.101 4 C -0.108 4.108 5 C -0.136 4.136 6 C -0.126 4.126 7 C -0.209 4.209 8 C 0.537 3.463 9 O -0.678 6.678 10 O -0.665 6.665 11 C 0.588 3.412 12 O -0.540 6.540 13 N -0.597 5.597 14 C 0.109 3.891 15 C -0.133 4.133 16 C -0.118 4.118 17 C -0.170 4.170 18 C 0.391 3.609 19 O -0.691 6.691 20 O -0.752 6.752 21 C 0.140 3.860 22 H 0.056 0.944 23 H 0.050 0.950 24 H 0.065 0.935 25 H 0.088 0.912 26 H 0.034 0.966 27 H 0.055 0.945 28 H 0.042 0.958 29 H 0.054 0.946 30 H 0.106 0.894 31 H 0.055 0.945 32 H 0.061 0.939 33 H 0.058 0.942 34 H 0.092 0.908 35 H 0.064 0.936 36 H 0.076 0.924 37 H 0.076 0.924 38 H 0.102 0.898 39 H 0.061 0.939 40 H 0.143 0.857 41 H 0.138 0.862 42 H 0.139 0.861 43 H 0.323 0.677 44 H 0.321 0.679 45 H 0.076 0.924 46 H 0.112 0.888 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.206 -7.183 -8.949 14.107 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 -0.176 4.176 2 C -0.070 4.070 3 C -0.158 4.158 4 C -0.108 4.108 5 C -0.192 4.192 6 C -0.182 4.182 7 C -0.215 4.215 8 C 0.370 3.630 9 O -0.593 6.593 10 O -0.580 6.580 11 C 0.379 3.621 12 O -0.416 6.416 13 N -0.330 5.330 14 C -0.014 4.014 15 C -0.171 4.171 16 C -0.155 4.155 17 C -0.189 4.189 18 C 0.347 3.653 19 O -0.522 6.522 20 O -0.581 6.581 21 C 0.015 3.985 22 H 0.076 0.924 23 H 0.069 0.931 24 H 0.084 0.916 25 H 0.106 0.894 26 H 0.053 0.947 27 H 0.074 0.926 28 H 0.061 0.939 29 H 0.073 0.927 30 H 0.124 0.876 31 H 0.074 0.926 32 H 0.080 0.920 33 H 0.076 0.924 34 H 0.111 0.889 35 H 0.082 0.918 36 H 0.094 0.906 37 H 0.094 0.906 38 H 0.121 0.879 39 H 0.080 0.920 40 H 0.161 0.839 41 H 0.156 0.844 42 H 0.157 0.843 43 H 0.157 0.843 44 H 0.154 0.846 45 H 0.094 0.906 46 H 0.130 0.870 Dipole moment (debyes) X Y Z Total from point charges -9.450 -6.042 -9.116 14.454 hybrid contribution 0.971 -1.157 0.855 1.735 sum -8.479 -7.199 -8.262 13.855 Atomic orbital electron populations 1.21472 0.92878 1.02969 1.00311 1.21458 0.93442 0.91764 1.00377 1.21335 1.01167 0.91790 1.01498 1.21653 0.98456 1.00020 0.90719 1.21684 0.96299 1.00078 1.01179 1.21672 0.98866 0.97459 1.00252 1.24095 1.03818 0.99063 0.94489 1.16987 0.81117 0.83479 0.81417 1.90703 1.73068 1.58570 1.36963 1.90580 1.60795 1.34473 1.72146 1.19585 0.82057 0.81188 0.79226 1.90576 1.31327 1.79405 1.40320 1.47753 1.36750 1.06058 1.42442 1.21633 0.94145 0.90053 0.95530 1.21889 0.97459 0.99148 0.98608 1.21757 0.98325 0.96446 0.98972 1.23033 0.94777 0.99458 1.01619 1.31665 0.68286 0.84548 0.80792 1.93475 1.47489 1.74736 1.36452 1.93450 1.53819 1.75856 1.35016 1.21713 0.88301 0.98023 0.90495 0.92443 0.93127 0.91597 0.89374 0.94697 0.92594 0.93879 0.92687 0.87604 0.92553 0.91993 0.92353 0.88924 0.91791 0.90562 0.90565 0.87930 0.91990 0.83900 0.84446 0.84295 0.84299 0.84554 0.90581 0.87041 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 20. 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 -0.12 -2.11 8.14 37.16 0.30 -1.80 16 2 C -0.07 -1.40 2.70 -154.47 -0.42 -1.81 16 3 C -0.10 -2.07 7.97 37.16 0.30 -1.78 16 4 C -0.11 -1.91 1.48 -154.47 -0.23 -2.14 16 5 C -0.14 -2.33 7.96 37.16 0.30 -2.04 16 6 C -0.13 -1.68 7.72 37.15 0.29 -1.39 16 7 C -0.21 -4.70 1.34 -156.81 -0.21 -4.91 16 8 C 0.54 15.40 6.80 36.01 0.24 15.64 16 9 O -0.68 -21.71 17.39 -20.23 -0.35 -22.06 16 10 O -0.66 -20.04 12.34 -20.23 -0.25 -20.29 16 11 C 0.59 12.66 4.32 -10.99 -0.05 12.61 16 12 O -0.54 -12.87 14.44 5.55 0.08 -12.79 16 13 N -0.60 -10.08 2.88 -172.77 -0.50 -10.58 16 14 C 0.11 1.54 6.41 -3.71 -0.02 1.52 16 15 C -0.13 -1.79 6.08 -26.61 -0.16 -1.95 16 16 C -0.12 -1.45 5.02 -26.68 -0.13 -1.59 16 17 C -0.17 -2.29 2.05 -90.49 -0.19 -2.48 16 18 C 0.39 4.20 9.01 37.16 0.33 4.54 16 19 O -0.69 -13.73 14.57 -57.73 -0.84 -14.57 16 20 O -0.75 -15.30 17.78 -57.73 -1.03 -16.32 16 21 C 0.14 1.86 3.50 -3.71 -0.01 1.85 16 22 H 0.06 1.00 8.09 -51.93 -0.42 0.58 16 23 H 0.05 0.75 8.14 -51.93 -0.42 0.33 16 24 H 0.07 1.24 4.66 -51.93 -0.24 1.00 16 25 H 0.09 1.92 4.80 -51.92 -0.25 1.67 16 26 H 0.03 0.59 8.11 -51.93 -0.42 0.17 16 27 H 0.06 1.27 7.98 -51.93 -0.41 0.86 16 28 H 0.04 0.59 8.09 -51.93 -0.42 0.17 16 29 H 0.05 0.85 8.05 -51.93 -0.42 0.44 16 30 H 0.11 2.30 4.58 -51.93 -0.24 2.06 16 31 H 0.06 0.80 5.81 -51.93 -0.30 0.50 16 32 H 0.06 0.72 8.14 -51.93 -0.42 0.30 16 33 H 0.06 0.63 4.96 -51.93 -0.26 0.37 16 34 H 0.09 1.49 7.05 -51.93 -0.37 1.12 16 35 H 0.06 0.71 8.14 -51.93 -0.42 0.29 16 36 H 0.08 1.29 8.14 -51.93 -0.42 0.87 16 37 H 0.08 0.84 8.14 -51.93 -0.42 0.42 16 38 H 0.10 1.50 5.88 -51.93 -0.31 1.20 16 39 H 0.06 0.56 8.14 -51.93 -0.42 0.14 16 40 H 0.14 2.73 8.03 -51.93 -0.42 2.31 16 41 H 0.14 0.75 8.14 -51.93 -0.42 0.33 16 42 H 0.14 1.16 8.14 -51.93 -0.42 0.73 16 43 H 0.32 5.81 8.90 45.56 0.41 6.22 16 44 H 0.32 5.89 8.90 45.56 0.41 6.30 16 45 H 0.08 0.66 6.90 -51.93 -0.36 0.30 16 46 H 0.11 1.72 4.46 -51.93 -0.23 1.48 16 LS Contribution 340.28 15.07 5.13 5.13 Total: -1.00 -42.03 340.28 -5.05 -47.08 By element: Atomic # 1 Polarization: 37.78 SS G_CDS: -7.63 Total: 30.15 kcal Atomic # 6 Polarization: 13.92 SS G_CDS: 0.34 Total: 14.26 kcal Atomic # 7 Polarization: -10.08 SS G_CDS: -0.50 Total: -10.58 kcal Atomic # 8 Polarization: -83.65 SS G_CDS: -2.39 Total: -86.04 kcal Total LS contribution 5.13 Total: 5.13 kcal Total: -42.03 -5.05 -47.08 kcal The number of atoms in the molecule is 46 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. REAL300009850752.mol2 47 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 -5.228 kcal (2) G-P(sol) polarization free energy of solvation -42.028 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -47.256 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.049 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.077 kcal (6) G-S(sol) free energy of system = (1) + (5) -52.305 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.34 seconds