Wall clock time and date at job start Mon Jan 13 2020 22:14:08 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21921 * 1 3 3 O 1.21920 * 120.00112 * 2 1 4 4 C 1.50699 * 119.99951 * 179.97438 * 2 1 3 5 5 N 1.46504 * 109.47159 * 0.02562 * 4 2 1 6 6 C 1.45753 * 117.94833 * 269.97723 * 5 4 2 7 7 C 1.52915 * 110.48941 * 199.07268 * 6 5 4 8 8 C 1.53317 * 108.59052 * 309.21381 * 7 6 5 9 9 C 1.53069 * 108.43625 * 67.67067 * 8 7 6 10 10 C 1.50704 * 109.40260 * 190.88642 * 9 8 7 11 11 O 1.21276 * 120.00034 * 95.42107 * 10 9 8 12 12 N 1.34779 * 119.99609 * 275.41664 * 10 9 8 13 13 C 1.46928 * 120.63300 * 355.18354 * 12 10 9 14 14 C 1.53187 * 108.77829 * 126.38643 * 13 12 10 15 15 C 1.53037 * 109.31081 * 54.63645 * 14 13 12 16 16 C 1.53036 * 109.53886 * 298.63016 * 15 14 13 17 17 C 1.53000 * 109.50068 * 181.31920 * 16 15 14 18 Xx 1.56993 * 109.47189 * 65.00209 * 17 16 15 19 18 O 1.42005 * 120.00279 * 240.00013 * 18 17 16 20 19 O 1.42004 * 119.99778 * 59.72468 * 18 17 16 21 20 C 1.46927 * 120.62904 * 175.17735 * 12 10 9 22 21 C 1.33352 * 117.94646 * 90.00212 * 5 4 2 23 22 O 1.21282 * 118.24460 * 357.77428 * 22 5 4 24 23 H 1.08999 * 109.47567 * 240.00587 * 4 2 1 25 24 H 1.08996 * 109.47583 * 120.00125 * 4 2 1 26 25 H 1.09001 * 109.29821 * 319.38864 * 6 5 4 27 26 H 1.09001 * 109.29929 * 78.96511 * 6 5 4 28 27 H 1.09008 * 109.60400 * 69.00526 * 7 6 5 29 28 H 1.09001 * 109.60338 * 189.32783 * 7 6 5 30 29 H 1.09005 * 109.74567 * 307.89045 * 8 7 6 31 30 H 1.09005 * 109.60134 * 187.36458 * 8 7 6 32 31 H 1.08998 * 109.40613 * 71.05367 * 9 8 7 33 32 H 1.09001 * 109.58586 * 6.59758 * 13 12 10 34 33 H 1.09003 * 109.58733 * 246.17612 * 13 12 10 35 34 H 1.08998 * 109.49697 * 294.68302 * 14 13 12 36 35 H 1.09004 * 109.52553 * 174.60170 * 14 13 12 37 36 H 1.09004 * 109.45971 * 178.61886 * 15 14 13 38 37 H 1.09000 * 109.46730 * 58.65569 * 15 14 13 39 38 H 1.08997 * 109.50384 * 301.38795 * 16 15 14 40 39 H 1.08999 * 109.46856 * 305.00016 * 17 16 15 41 40 H 1.09004 * 109.47355 * 185.00362 * 17 16 15 42 41 H 0.96695 * 113.99716 * 179.97438 * 19 18 17 43 42 H 0.96704 * 113.99891 * 179.97438 * 20 18 17 44 43 H 1.08998 * 109.58861 * 113.82741 * 21 12 10 45 44 H 1.08996 * 109.58496 * 353.39326 * 21 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 1.0558 0.0000 4 6 1.9727 -1.3051 0.0006 5 7 1.0207 -2.4186 0.0005 6 6 0.5767 -2.9379 1.2879 7 6 -0.0077 -4.3417 1.1262 8 6 -1.0469 -4.3117 -0.0007 9 6 -0.3192 -4.0607 -1.3237 10 6 -1.3290 -3.7614 -2.4016 11 8 -1.6017 -2.6117 -2.6748 12 7 -1.9290 -4.7716 -3.0620 13 6 -1.5337 -6.1653 -2.8172 14 6 -2.7834 -6.9775 -2.4632 15 6 -3.8285 -6.8054 -3.5679 16 6 -4.2244 -5.3308 -3.6727 17 6 -5.2932 -5.1646 -4.7548 18 8 -7.1190 -6.9652 -5.1223 19 8 -7.2627 -5.5487 -3.1166 20 6 -2.9910 -4.4999 -4.0404 21 6 0.6150 -2.8939 -1.1776 22 8 1.0220 -2.3548 -2.1849 23 1 2.5993 -1.3626 0.8906 24 1 2.5994 -1.3633 -0.8893 25 1 1.4242 -2.9770 1.9723 26 1 -0.1875 -2.2779 1.6984 27 1 0.7882 -5.0422 0.8729 28 1 -0.4831 -4.6495 2.0575 29 1 -1.7643 -3.5114 0.1811 30 1 -1.5672 -5.2686 -0.0439 31 1 0.2506 -4.9485 -1.5978 32 1 -0.8259 -6.2043 -1.9891 33 1 -1.0722 -6.5773 -3.7147 34 1 -3.1921 -6.6224 -1.5172 35 1 -2.5196 -8.0312 -2.3729 36 1 -4.7094 -7.4018 -3.3305 37 1 -3.4106 -7.1376 -4.5182 38 1 -4.6201 -4.9914 -2.7155 39 1 -4.9290 -5.5843 -5.6926 40 1 -5.5107 -4.1053 -4.8911 41 1 -7.9260 -7.3669 -4.7723 42 1 -8.0584 -6.0664 -2.9320 43 1 -2.6484 -4.7761 -5.0376 44 1 -3.2448 -3.4401 -4.0193 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300009850762.mol2 45 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 22:14:08 Heat of formation + Delta-G solvation = -161.755106 kcal Electronic energy + Delta-G solvation = -30171.204037 eV Core-core repulsion = 25741.888846 eV Total energy + Delta-G solvation = -4429.315192 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 314.175 amu Computer time = 1.26 seconds Orbital eigenvalues (eV) -42.30273 -40.93857 -39.46581 -38.74653 -37.52341 -35.59564 -34.97106 -34.49998 -32.99819 -32.82061 -32.25399 -31.15326 -28.73887 -27.76703 -26.97899 -25.42634 -23.50396 -23.37887 -21.87815 -20.94201 -20.25798 -19.39835 -18.59905 -17.96228 -17.62894 -17.11331 -16.70325 -16.36372 -16.26242 -15.82708 -15.66825 -15.55350 -15.40403 -15.39322 -15.31030 -14.90730 -14.85125 -14.59477 -14.41803 -14.37038 -13.94205 -13.78013 -13.61713 -13.08224 -12.88713 -12.54793 -12.46320 -12.23953 -12.07904 -11.99704 -11.83468 -11.70798 -10.99082 -10.93212 -10.90200 -10.79579 -10.49669 -10.39519 -10.33570 -10.03541 -9.83425 -9.17577 -6.36572 -2.09805 1.31082 1.38833 1.86959 2.16033 2.72554 2.91796 3.12490 3.23657 3.26394 3.46050 3.51558 3.67079 3.74389 3.78675 3.95148 3.98424 4.02904 4.08006 4.14566 4.26199 4.34308 4.40685 4.54408 4.55034 4.58074 4.61760 4.62109 4.67173 4.78852 4.82174 4.90936 5.02939 5.04916 5.17558 5.27062 5.34734 5.37794 5.38841 6.07839 6.54420 6.59154 6.76499 6.96903 7.22196 7.91106 8.23285 Molecular weight = 314.18amu Principal moments of inertia in cm(-1) A = 0.020915 B = 0.003617 C = 0.003454 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1338.404812 B = 7739.538080 C = 8105.104796 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.720 6.720 2 C 0.458 3.542 3 O -0.749 6.749 4 C 0.063 3.937 5 N -0.575 5.575 6 C 0.096 3.904 7 C -0.114 4.114 8 C -0.109 4.109 9 C -0.110 4.110 10 C 0.529 3.471 11 O -0.569 6.569 12 N -0.600 5.600 13 C 0.091 3.909 14 C -0.130 4.130 15 C -0.116 4.116 16 C -0.165 4.165 17 C 0.408 3.592 18 O -0.761 6.761 19 O -0.779 6.779 20 C 0.135 3.865 21 C 0.513 3.487 22 O -0.600 6.600 23 H 0.113 0.887 24 H 0.077 0.923 25 H 0.101 0.899 26 H 0.035 0.965 27 H 0.109 0.891 28 H 0.126 0.874 29 H 0.041 0.959 30 H 0.132 0.868 31 H 0.171 0.829 32 H 0.108 0.892 33 H 0.106 0.894 34 H 0.061 0.939 35 H 0.111 0.889 36 H 0.064 0.936 37 H 0.105 0.895 38 H 0.100 0.900 39 H 0.197 0.803 40 H 0.175 0.825 41 H 0.328 0.672 42 H 0.324 0.676 43 H 0.131 0.869 44 H 0.088 0.912 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.236 -28.202 -5.055 28.963 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 -0.637 6.637 2 C 0.297 3.703 3 O -0.668 6.668 4 C -0.063 4.063 5 N -0.305 5.305 6 C -0.026 4.026 7 C -0.151 4.151 8 C -0.146 4.146 9 C -0.133 4.133 10 C 0.317 3.683 11 O -0.445 6.445 12 N -0.334 5.334 13 C -0.029 4.029 14 C -0.168 4.168 15 C -0.153 4.153 16 C -0.184 4.184 17 C 0.368 3.632 18 O -0.593 6.593 19 O -0.611 6.611 20 C 0.011 3.989 21 C 0.301 3.699 22 O -0.481 6.481 23 H 0.131 0.869 24 H 0.095 0.905 25 H 0.119 0.881 26 H 0.053 0.947 27 H 0.127 0.873 28 H 0.144 0.856 29 H 0.060 0.940 30 H 0.150 0.850 31 H 0.188 0.812 32 H 0.126 0.874 33 H 0.124 0.876 34 H 0.080 0.920 35 H 0.130 0.870 36 H 0.083 0.917 37 H 0.124 0.876 38 H 0.118 0.882 39 H 0.214 0.786 40 H 0.192 0.808 41 H 0.162 0.838 42 H 0.158 0.842 43 H 0.149 0.851 44 H 0.107 0.893 Dipole moment (debyes) X Y Z Total from point charges -3.052 -26.221 -6.102 27.094 hybrid contribution -1.626 0.287 0.704 1.795 sum -4.678 -25.934 -5.398 26.899 Atomic orbital electron populations 1.90578 1.19750 1.91408 1.61967 1.19669 0.86729 0.88797 0.75146 1.90576 1.74537 1.37267 1.64445 1.22163 0.92905 0.87775 1.03475 1.46936 1.44211 1.32215 1.07173 1.21816 1.00494 0.96829 0.83453 1.21929 0.99077 0.93590 1.00533 1.21727 0.98155 1.04343 0.90406 1.21485 0.95753 0.98357 0.97709 1.20343 0.81701 0.84577 0.81675 1.90844 1.64160 1.23246 1.66286 1.47921 1.36418 1.07715 1.41297 1.22383 0.98140 0.77628 1.04783 1.21930 0.94260 1.02209 0.98382 1.21698 1.00103 0.91388 1.02156 1.22836 0.92325 1.01452 1.01773 1.32508 0.46553 0.89355 0.94762 1.93366 1.45953 1.65860 1.54133 1.93408 1.46472 1.62060 1.59126 1.21405 0.83287 0.99823 0.94347 1.20195 0.81557 0.85455 0.82673 1.90654 1.58496 1.61280 1.37692 0.86894 0.90521 0.88130 0.94663 0.87271 0.85607 0.94015 0.85016 0.81167 0.87426 0.87585 0.91970 0.87024 0.91685 0.87626 0.88166 0.78563 0.80775 0.83821 0.84205 0.85122 0.89323 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 -0.72 -56.04 17.32 19.05 0.33 -55.71 16 2 C 0.46 32.76 8.11 71.24 0.58 33.34 16 3 O -0.75 -58.69 18.00 19.06 0.34 -58.35 16 4 C 0.06 3.34 5.76 85.63 0.49 3.83 16 5 N -0.57 -25.26 2.30 -830.99 -1.91 -27.17 16 6 C 0.10 2.99 6.38 86.49 0.55 3.54 16 7 C -0.11 -1.93 6.02 30.67 0.18 -1.75 16 8 C -0.11 -2.21 5.24 30.72 0.16 -2.05 16 9 C -0.11 -2.96 1.93 -12.42 -0.02 -2.99 16 10 C 0.53 16.03 6.50 87.66 0.57 16.60 16 11 O -0.57 -25.92 15.16 13.94 0.21 -25.71 16 12 N -0.60 -9.62 2.97 -818.89 -2.43 -12.05 16 13 C 0.09 0.53 6.27 86.36 0.54 1.08 16 14 C -0.13 -0.60 6.08 30.67 0.19 -0.41 16 15 C -0.12 -0.72 5.17 30.62 0.16 -0.56 16 16 C -0.16 -1.40 2.72 -10.71 -0.03 -1.43 16 17 C 0.41 2.48 8.51 71.98 0.61 3.10 16 18 O -0.76 -22.51 17.78 -127.47 -2.27 -24.78 16 19 O -0.78 -25.85 17.66 -127.47 -2.25 -28.10 16 20 C 0.13 1.41 5.70 86.36 0.49 1.90 16 21 C 0.51 22.46 6.62 87.71 0.58 23.04 16 22 O -0.60 -33.06 15.09 13.92 0.21 -32.85 16 23 H 0.11 5.00 7.86 -2.39 -0.02 4.98 16 24 H 0.08 4.18 7.20 -2.39 -0.02 4.16 16 25 H 0.10 2.52 7.92 -2.39 -0.02 2.50 16 26 H 0.03 1.34 8.14 -2.39 -0.02 1.32 16 27 H 0.11 1.17 8.12 -2.38 -0.02 1.15 16 28 H 0.13 1.30 8.14 -2.39 -0.02 1.28 16 29 H 0.04 1.22 8.09 -2.38 -0.02 1.20 16 30 H 0.13 1.29 7.80 -2.38 -0.02 1.27 16 31 H 0.17 2.70 6.27 -2.39 -0.01 2.68 16 32 H 0.11 0.38 5.10 -2.39 -0.01 0.37 16 33 H 0.11 0.16 8.14 -2.39 -0.02 0.14 16 34 H 0.06 0.49 8.14 -2.39 -0.02 0.47 16 35 H 0.11 0.06 8.14 -2.38 -0.02 0.04 16 36 H 0.06 0.80 8.14 -2.38 -0.02 0.78 16 37 H 0.11 0.08 8.14 -2.39 -0.02 0.06 16 38 H 0.10 1.59 8.14 -2.39 -0.02 1.57 16 39 H 0.20 -0.79 8.14 -2.39 -0.02 -0.81 16 40 H 0.17 0.02 8.14 -2.39 -0.02 0.00 16 41 H 0.33 9.13 8.90 -74.06 -0.66 8.47 16 42 H 0.32 9.98 8.90 -74.05 -0.66 9.33 16 43 H 0.13 0.27 8.14 -2.39 -0.02 0.25 16 44 H 0.09 1.45 7.03 -2.39 -0.02 1.43 16 Total: -1.00 -140.44 360.08 -4.40 -144.85 By element: Atomic # 1 Polarization: 44.32 SS G_CDS: -1.69 Total: 42.63 kcal Atomic # 6 Polarization: 72.18 SS G_CDS: 5.06 Total: 77.24 kcal Atomic # 7 Polarization: -34.88 SS G_CDS: -4.35 Total: -39.23 kcal Atomic # 8 Polarization: -222.07 SS G_CDS: -3.42 Total: -225.49 kcal Total: -140.44 -4.40 -144.85 kcal The number of atoms in the molecule is 44 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. REAL300009850762.mol2 45 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 -16.907 kcal (2) G-P(sol) polarization free energy of solvation -140.445 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -157.352 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.403 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -144.848 kcal (6) G-S(sol) free energy of system = (1) + (5) -161.755 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.26 seconds