Wall clock time and date at job start Mon Jan 13 2020 22:45:18 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 1.21926 * 1 3 3 O 1.21916 * 120.00002 * 2 1 4 4 C 1.50699 * 119.99576 * 179.97438 * 2 1 3 5 5 C 1.50693 * 110.91820 * 0.70127 * 4 2 1 6 6 O 1.21283 * 120.00346 * 239.30217 * 5 4 2 7 7 N 1.34784 * 119.99987 * 59.29883 * 5 4 2 8 8 C 1.47127 * 125.58680 * 0.02562 * 7 5 4 9 9 C 1.54593 * 107.35511 * 180.89987 * 8 7 5 10 10 C 1.53749 * 102.74535 * 20.84812 * 9 8 7 11 11 C 1.52318 * 116.25998 * 197.34121 * 10 9 8 12 12 C 1.54060 * 86.60889 * 216.60490 * 11 10 9 13 13 C 1.52999 * 113.63369 * 138.95644 * 12 11 10 14 Xx 1.57001 * 109.46887 * 87.16487 * 13 12 11 15 14 O 1.42006 * 119.99895 * 149.99699 * 14 13 12 16 15 O 1.42001 * 120.00400 * 330.00122 * 14 13 12 17 16 C 1.52313 * 116.25953 * 95.00425 * 10 9 8 18 17 C 1.47707 * 125.59019 * 179.72111 * 7 5 4 19 18 C 1.54639 * 111.03717 * 124.66791 * 4 2 1 20 19 C 1.51207 * 104.67534 * 142.68927 * 19 4 2 21 20 C 1.30528 * 111.11551 * 343.55927 * 20 19 4 22 21 C 1.51103 * 111.10234 * 0.02562 * 21 20 19 23 22 H 1.08999 * 109.87309 * 300.34193 * 8 7 5 24 23 H 1.09001 * 109.86928 * 61.32418 * 8 7 5 25 24 H 1.08999 * 110.75158 * 139.15760 * 9 8 7 26 25 H 1.09000 * 110.75558 * 262.53047 * 9 8 7 27 26 H 1.08993 * 113.69123 * 331.03281 * 11 10 9 28 27 H 1.09002 * 113.68537 * 102.17976 * 11 10 9 29 28 H 1.08996 * 113.56776 * 269.69810 * 12 11 10 30 29 H 1.08998 * 109.47397 * 207.16130 * 13 12 11 31 30 H 1.08998 * 109.47373 * 327.16803 * 13 12 11 32 31 H 0.96701 * 113.99639 * 179.97438 * 15 14 13 33 32 H 0.96698 * 114.00183 * 180.02562 * 16 14 13 34 33 H 1.09002 * 113.68368 * 257.82881 * 17 10 9 35 34 H 1.09000 * 113.68774 * 28.86891 * 17 10 9 36 35 H 1.09001 * 110.39376 * 276.26588 * 18 7 5 37 36 H 1.09001 * 110.39824 * 38.66945 * 18 7 5 38 37 H 1.08995 * 110.38848 * 261.51207 * 19 4 2 39 38 H 1.09003 * 110.38666 * 23.89188 * 19 4 2 40 39 H 1.08000 * 124.44069 * 163.57945 * 20 19 4 41 40 H 1.07996 * 124.45326 * 180.02562 * 21 20 19 42 41 H 1.09001 * 110.38559 * 257.62406 * 22 21 20 43 42 H 1.08994 * 110.48542 * 135.29825 * 22 21 20 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 1.0226 -2.4748 -0.0161 6 8 1.0469 -3.2887 0.8827 7 7 0.1459 -2.6164 -1.0300 8 6 0.0109 -1.7069 -2.1785 9 6 -1.1303 -2.2526 -3.0672 10 6 -1.9221 -3.1418 -2.0945 11 6 -2.8721 -4.1515 -2.7256 12 6 -3.8182 -3.8619 -1.5447 13 6 -5.2905 -3.7614 -1.9487 14 8 -7.3179 -5.3431 -1.6344 15 8 -5.1413 -6.3346 -2.2078 16 6 -3.1209 -2.4945 -1.4134 17 6 -0.8327 -3.7135 -1.1733 18 6 2.9612 -1.3760 -1.1865 19 6 4.1747 -2.0878 -0.6324 20 6 4.1606 -2.0949 0.6728 21 6 2.9356 -1.3900 1.2074 22 1 -0.2380 -0.7045 -1.8302 23 1 0.9430 -1.6821 -2.7430 24 1 -1.7523 -1.4388 -3.4401 25 1 -0.7296 -2.8429 -3.8913 26 1 -3.2677 -3.8365 -3.6911 27 1 -2.4844 -5.1701 -2.7364 28 1 -3.6588 -4.5164 -0.6879 29 1 -5.8168 -3.1155 -1.2460 30 1 -5.3641 -3.3427 -2.9523 31 1 -7.6245 -6.2601 -1.6468 32 1 -5.6269 -7.1701 -2.1730 33 1 -2.9307 -2.1971 -0.3821 34 1 -3.5864 -1.7053 -2.0036 35 1 -0.3629 -4.5840 -1.6312 36 1 -1.2550 -3.9751 -0.2031 37 1 2.5279 -1.9464 -2.0080 38 1 3.2280 -0.3727 -1.5188 39 1 4.9515 -2.5318 -1.2373 40 1 4.9240 -2.5454 1.2896 41 1 3.1948 -0.3905 1.5567 42 1 2.4844 -1.9680 2.0138 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 REAL300009850852.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 22:45:18 Heat of formation + Delta-G solvation = -30.023391 kcal Electronic energy + Delta-G solvation = -27281.463651 eV Core-core repulsion = 23269.280356 eV Total energy + Delta-G solvation = -4012.183294 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 = 2.11 seconds Orbital eigenvalues (eV) -41.01620 -39.66737 -37.23272 -36.28888 -35.55306 -32.48021 -31.65666 -31.12455 -31.02544 -29.35628 -28.94020 -27.60159 -26.39319 -26.18091 -23.47361 -21.56841 -20.91908 -19.69505 -18.76750 -18.39890 -17.55391 -16.16226 -15.96935 -15.76035 -15.50532 -14.83174 -14.75073 -14.39512 -14.21674 -13.85391 -13.52596 -13.43338 -13.19541 -13.05166 -12.77035 -12.59081 -12.45383 -12.04600 -12.02991 -11.96703 -11.76798 -11.60954 -11.46505 -11.16426 -10.90077 -10.61555 -10.53450 -10.39487 -10.15905 -9.77073 -9.66159 -9.16270 -8.64991 -8.31632 -8.09937 -7.83780 -7.59118 -7.28293 -5.04507 -1.39077 2.79607 3.39456 3.50142 3.58425 3.65719 3.83836 4.00041 4.21556 4.28628 4.47242 4.84557 4.91780 5.01530 5.17199 5.21988 5.30327 5.33732 5.48421 5.56278 5.66651 5.67904 5.74629 5.75653 5.85783 5.94297 5.95503 5.97550 5.99431 6.11961 6.24824 6.47887 6.52859 6.54342 6.61335 6.67548 6.90003 6.96517 7.07879 7.46367 7.77436 7.96216 8.14543 8.93097 10.26197 10.67936 Molecular weight = 295.16amu Principal moments of inertia in cm(-1) A = 0.026013 B = 0.004161 C = 0.004004 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1076.129922 B = 6727.368051 C = 6990.893512 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.680 6.680 2 C 0.518 3.482 3 O -0.679 6.679 4 C -0.153 4.153 5 C 0.577 3.423 6 O -0.563 6.563 7 N -0.601 5.601 8 C 0.083 3.917 9 C -0.113 4.113 10 C -0.092 4.092 11 C -0.106 4.106 12 C -0.172 4.172 13 C 0.393 3.607 14 O -0.750 6.750 15 O -0.710 6.710 16 C -0.083 4.083 17 C 0.133 3.867 18 C -0.072 4.072 19 C -0.182 4.182 20 C -0.152 4.152 21 C -0.072 4.072 22 H 0.112 0.888 23 H 0.058 0.942 24 H 0.082 0.918 25 H 0.076 0.924 26 H 0.095 0.905 27 H 0.089 0.911 28 H 0.141 0.859 29 H 0.138 0.862 30 H 0.137 0.863 31 H 0.323 0.677 32 H 0.324 0.676 33 H 0.105 0.895 34 H 0.101 0.899 35 H 0.068 0.932 36 H 0.075 0.925 37 H 0.062 0.938 38 H 0.089 0.911 39 H 0.118 0.882 40 H 0.119 0.881 41 H 0.085 0.915 42 H 0.077 0.923 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.424 -5.213 -8.302 10.384 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 -0.596 6.596 2 C 0.352 3.648 3 O -0.593 6.593 4 C -0.159 4.159 5 C 0.368 3.632 6 O -0.443 6.443 7 N -0.334 5.334 8 C -0.039 4.039 9 C -0.151 4.151 10 C -0.093 4.093 11 C -0.144 4.144 12 C -0.190 4.190 13 C 0.351 3.649 14 O -0.580 6.580 15 O -0.540 6.540 16 C -0.120 4.120 17 C 0.010 3.990 18 C -0.109 4.109 19 C -0.200 4.200 20 C -0.170 4.170 21 C -0.109 4.109 22 H 0.130 0.870 23 H 0.077 0.923 24 H 0.100 0.900 25 H 0.095 0.905 26 H 0.114 0.886 27 H 0.108 0.892 28 H 0.158 0.842 29 H 0.156 0.844 30 H 0.155 0.845 31 H 0.156 0.844 32 H 0.157 0.843 33 H 0.124 0.876 34 H 0.119 0.881 35 H 0.086 0.914 36 H 0.094 0.906 37 H 0.080 0.920 38 H 0.107 0.893 39 H 0.136 0.864 40 H 0.137 0.863 41 H 0.104 0.896 42 H 0.095 0.905 Dipole moment (debyes) X Y Z Total from point charges -2.910 -3.829 -7.776 9.142 hybrid contribution -0.513 -2.008 -0.001 2.072 sum -3.422 -5.836 -7.777 10.308 Atomic orbital electron populations 1.90584 1.17231 1.89971 1.61787 1.17571 0.85983 0.84767 0.76514 1.90662 1.73898 1.32859 1.61919 1.23115 0.96239 0.99191 0.97308 1.19827 0.79282 0.84997 0.79100 1.90554 1.71877 1.45238 1.36588 1.48057 1.36142 1.25555 1.23646 1.22585 0.97433 0.97633 0.86272 1.22450 0.96984 0.98756 0.96915 1.21886 0.93587 0.96797 0.96989 1.22877 0.94498 1.00909 0.96114 1.24231 0.89332 1.01168 1.04255 1.32153 0.86677 0.40676 1.05387 1.93436 1.44186 1.23493 1.96917 1.93475 1.35896 1.27590 1.97007 1.23064 0.92712 0.91221 1.04962 1.21677 0.88259 0.90184 0.98924 1.21274 0.92466 1.00809 0.96389 1.23236 0.99350 1.01157 0.96296 1.23288 0.98657 0.98835 0.96210 1.21133 0.92057 1.00513 0.97213 0.87007 0.92336 0.89951 0.90490 0.88647 0.89196 0.84162 0.84379 0.84463 0.84363 0.84251 0.87620 0.88106 0.91418 0.90625 0.91951 0.89280 0.86394 0.86345 0.89644 0.90458 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 -20.67 14.28 -20.23 -0.29 -20.96 16 2 C 0.52 15.13 5.94 36.00 0.21 15.34 16 3 O -0.68 -21.91 17.04 -20.22 -0.34 -22.26 16 4 C -0.15 -3.71 0.52 -155.10 -0.08 -3.79 16 5 C 0.58 13.54 6.14 -10.99 -0.07 13.47 16 6 O -0.56 -14.25 15.79 5.56 0.09 -14.17 16 7 N -0.60 -11.60 3.09 -170.79 -0.53 -12.13 16 8 C 0.08 1.42 5.50 -2.86 -0.02 1.41 16 9 C -0.11 -1.28 6.34 -25.50 -0.16 -1.44 16 10 C -0.09 -0.98 0.93 -154.50 -0.14 -1.13 16 11 C -0.11 -0.89 6.92 -26.53 -0.18 -1.07 16 12 C -0.17 -1.34 3.38 -89.56 -0.30 -1.64 16 13 C 0.39 2.55 9.38 37.16 0.35 2.89 16 14 O -0.75 -13.49 17.78 -57.73 -1.03 -14.52 16 15 O -0.71 -11.83 16.99 -57.73 -0.98 -12.81 16 16 C -0.08 -0.72 6.96 -26.54 -0.18 -0.90 16 17 C 0.13 1.99 6.18 -3.02 -0.02 1.98 16 18 C -0.07 -1.49 5.38 -26.77 -0.14 -1.63 16 19 C -0.18 -3.34 10.78 -35.65 -0.38 -3.72 16 20 C -0.15 -2.89 10.78 -35.70 -0.38 -3.28 16 21 C -0.07 -1.64 5.71 -26.83 -0.15 -1.79 16 22 H 0.11 2.38 5.16 -51.93 -0.27 2.11 16 23 H 0.06 0.97 5.98 -51.93 -0.31 0.66 16 24 H 0.08 0.78 7.99 -51.93 -0.42 0.36 16 25 H 0.08 0.74 8.14 -51.93 -0.42 0.32 16 26 H 0.10 0.59 7.90 -51.93 -0.41 0.17 16 27 H 0.09 0.90 8.12 -51.93 -0.42 0.48 16 28 H 0.14 1.35 8.14 -51.93 -0.42 0.92 16 29 H 0.14 0.49 8.14 -51.93 -0.42 0.07 16 30 H 0.14 0.34 7.85 -51.93 -0.41 -0.07 16 31 H 0.32 5.20 8.90 45.56 0.41 5.61 16 32 H 0.32 4.95 8.90 45.56 0.41 5.36 16 33 H 0.11 1.19 8.13 -51.93 -0.42 0.77 16 34 H 0.10 0.59 8.01 -51.93 -0.42 0.17 16 35 H 0.07 0.96 8.14 -51.93 -0.42 0.53 16 36 H 0.08 1.21 8.00 -51.93 -0.42 0.80 16 37 H 0.06 1.16 5.63 -51.93 -0.29 0.87 16 38 H 0.09 1.95 7.53 -51.93 -0.39 1.56 16 39 H 0.12 1.76 8.06 -52.49 -0.42 1.34 16 40 H 0.12 1.88 8.06 -52.49 -0.42 1.46 16 41 H 0.09 2.04 7.57 -51.93 -0.39 1.65 16 42 H 0.08 1.80 6.97 -51.93 -0.36 1.43 16 LS Contribution 337.12 15.07 5.08 5.08 Total: -1.00 -44.18 337.12 -6.31 -50.50 By element: Atomic # 1 Polarization: 33.22 SS G_CDS: -6.65 Total: 26.57 kcal Atomic # 6 Polarization: 16.37 SS G_CDS: -1.66 Total: 14.70 kcal Atomic # 7 Polarization: -11.60 SS G_CDS: -0.53 Total: -12.13 kcal Atomic # 8 Polarization: -82.17 SS G_CDS: -2.55 Total: -84.72 kcal Total LS contribution 5.08 Total: 5.08 kcal Total: -44.18 -6.31 -50.50 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. REAL300009850852.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 20.473 kcal (2) G-P(sol) polarization free energy of solvation -44.184 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -23.711 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.313 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.497 kcal (6) G-S(sol) free energy of system = (1) + (5) -30.023 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.11 seconds