Wall clock time and date at job start Mon Jan 13 2020 22:23:39 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 * 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 1.21922 * 1 3 3 O 1.21920 * 120.00157 * 2 1 4 4 C 1.50704 * 119.99745 * 179.97438 * 2 1 3 5 5 C 1.50698 * 112.85094 * 9.67521 * 4 2 1 6 6 O 1.21281 * 119.99665 * 246.90344 * 5 4 2 7 7 N 1.34775 * 120.00149 * 66.89490 * 5 4 2 8 8 C 1.46885 * 120.47695 * 354.87553 * 7 5 4 9 9 C 1.53319 * 108.76773 * 124.53675 * 8 7 5 10 10 C 1.52764 * 109.10189 * 52.53970 * 9 8 7 11 11 C 1.53410 * 113.47701 * 73.23377 * 10 9 8 12 12 C 1.53849 * 86.97279 * 89.37795 * 11 10 9 13 13 C 1.52994 * 113.60404 * 139.71696 * 12 11 10 14 Xx 1.57002 * 109.46861 * 174.99982 * 13 12 11 15 14 O 1.42000 * 120.00267 * 0.02562 * 14 13 12 16 15 O 1.42002 * 120.00203 * 180.02562 * 14 13 12 17 16 C 1.53395 * 113.52666 * 171.07534 * 10 9 8 18 17 C 1.52759 * 113.00010 * 302.22130 * 10 9 8 19 18 C 1.46882 * 120.47412 * 174.89429 * 7 5 4 20 19 C 1.53784 * 113.61171 * 140.86547 * 4 2 1 21 20 C 1.53958 * 87.01854 * 89.23051 * 20 4 2 22 21 C 1.53781 * 87.11021 * 25.36490 * 21 20 4 23 22 H 1.08998 * 109.58631 * 4.75360 * 8 7 5 24 23 H 1.08996 * 109.59064 * 244.32413 * 8 7 5 25 24 H 1.09000 * 109.53188 * 292.65131 * 9 8 7 26 25 H 1.09004 * 109.53476 * 172.42423 * 9 8 7 27 26 H 1.09002 * 113.63629 * 334.85892 * 11 10 9 28 27 H 1.08998 * 113.71548 * 203.90641 * 11 10 9 29 28 H 1.09004 * 113.60379 * 270.51091 * 12 11 10 30 29 H 1.09007 * 109.47261 * 55.00589 * 13 12 11 31 30 H 1.08997 * 109.47532 * 295.00259 * 13 12 11 32 31 H 0.96703 * 113.99928 * 0.02562 * 15 14 13 33 32 H 0.96698 * 114.00526 * 180.02562 * 16 14 13 34 33 H 1.08999 * 113.62771 * 156.15175 * 17 10 9 35 34 H 1.08999 * 113.63331 * 25.18722 * 17 10 9 36 35 H 1.09005 * 109.52730 * 177.66497 * 18 10 9 37 36 H 1.08997 * 109.52867 * 297.88276 * 18 10 9 38 37 H 1.09004 * 109.59046 * 355.24846 * 19 7 5 39 38 H 1.09002 * 109.58676 * 115.67197 * 19 7 5 40 39 H 1.08994 * 113.61397 * 203.75165 * 20 4 2 41 40 H 1.08999 * 113.61407 * 334.65466 * 20 4 2 42 41 H 1.08991 * 113.53716 * 270.81318 * 21 20 4 43 42 H 1.09001 * 113.73753 * 139.94270 * 21 20 4 44 43 H 1.08999 * 113.61414 * 220.08992 * 22 21 20 45 44 H 1.09001 * 113.61631 * 89.18194 * 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9727 -1.3052 0.0006 5 6 1.0797 -2.4965 -0.2323 6 8 0.9062 -3.3066 0.6535 7 7 0.4737 -2.6617 -1.4247 8 6 0.5854 -1.6318 -2.4661 9 6 1.1380 -2.2782 -3.7418 10 6 0.2876 -3.4976 -4.0933 11 6 -1.0945 -3.1379 -4.6536 12 6 -0.4390 -3.1342 -6.0455 13 6 -1.3105 -3.7625 -7.1347 14 8 0.6467 -2.9354 -8.6167 15 8 -1.2285 -4.0993 -9.7020 16 6 0.6136 -4.0960 -5.4675 17 6 0.2388 -4.5343 -2.9724 18 6 -0.3081 -3.8740 -1.7015 19 6 3.2272 -1.2926 -0.8888 20 6 3.9983 -0.7880 0.3446 21 6 2.9188 -1.4698 1.2017 22 1 1.2626 -0.8460 -2.1317 23 1 -0.3983 -1.2079 -2.6678 24 1 2.1695 -2.5889 -3.5756 25 1 1.1002 -1.5594 -4.5604 26 1 -1.4530 -2.1584 -4.3370 27 1 -1.8385 -3.9236 -4.5232 28 1 -0.0339 -2.1644 -6.3346 29 1 -2.2812 -3.2669 -7.1544 30 1 -1.4482 -4.8229 -6.9233 31 1 0.9892 -2.6266 -7.7667 32 1 -0.7213 -3.9484 -10.5113 33 1 0.3428 -5.1476 -5.5614 34 1 1.6286 -3.8871 -5.8054 35 1 -0.4135 -5.3571 -3.2653 36 1 1.2429 -4.9136 -2.7829 37 1 -0.2195 -4.5652 -0.8633 38 1 -1.3548 -3.6079 -1.8492 39 1 3.5363 -2.2833 -1.2217 40 1 3.1791 -0.5677 -1.7014 41 1 4.0082 0.2979 0.4375 42 1 4.9879 -1.2313 0.4550 43 1 2.6220 -0.8879 2.0742 44 1 3.1434 -2.5092 1.4412 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=WATER REAL300009850790.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 22:23:39 Heat of formation + Delta-G solvation = -81.149720 kcal Electronic energy + Delta-G solvation = -28143.784019 eV Core-core repulsion = 24102.072242 eV Total energy + Delta-G solvation = -4041.711777 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 297.181 amu Computer time = 3.15 seconds Orbital eigenvalues (eV) -42.28776 -41.31034 -39.41902 -37.78887 -37.03260 -34.85466 -33.16117 -32.66057 -32.43014 -32.14236 -29.07654 -27.81109 -26.93857 -26.70840 -24.56094 -24.40255 -22.26655 -21.89809 -20.89642 -19.58344 -18.57996 -18.02493 -17.29555 -16.84924 -16.73228 -16.00445 -15.89643 -15.71470 -15.57296 -15.42576 -15.30398 -14.97147 -14.87980 -14.72366 -14.61053 -13.96943 -13.90714 -13.44888 -13.41285 -13.19534 -12.97946 -12.78989 -12.40186 -12.35988 -12.26269 -12.13150 -11.99436 -11.49238 -11.33473 -11.30760 -11.15105 -11.07222 -10.84792 -10.57203 -10.29356 -10.24133 -9.82467 -9.61303 -9.45682 -6.55620 -1.83228 1.63990 2.15244 2.82166 2.89549 3.10878 3.23162 3.44457 3.54237 3.59368 3.66320 3.76136 3.79965 3.85075 3.91806 4.01890 4.09506 4.17639 4.26367 4.40733 4.47089 4.53134 4.61043 4.64918 4.66714 4.70237 4.73139 4.81257 4.84966 4.87943 4.95999 4.96655 5.04579 5.08387 5.12826 5.15574 5.20553 5.35074 5.39857 5.54030 5.73732 6.38398 6.43534 6.89243 7.21951 7.94876 8.31812 Molecular weight = 297.18amu Principal moments of inertia in cm(-1) A = 0.023443 B = 0.004197 C = 0.004019 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1194.095478 B = 6669.268714 C = 6964.886012 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.722 6.722 2 C 0.513 3.487 3 O -0.712 6.712 4 C -0.185 4.185 5 C 0.549 3.451 6 O -0.593 6.593 7 N -0.597 5.597 8 C 0.116 3.884 9 C -0.107 4.107 10 C -0.078 4.078 11 C -0.089 4.089 12 C -0.176 4.176 13 C 0.365 3.635 14 O -0.780 6.780 15 O -0.720 6.720 16 C -0.118 4.118 17 C -0.102 4.102 18 C 0.102 3.898 19 C -0.091 4.091 20 C -0.119 4.119 21 C -0.105 4.105 22 H 0.055 0.945 23 H 0.060 0.940 24 H 0.071 0.929 25 H 0.094 0.906 26 H 0.090 0.910 27 H 0.139 0.861 28 H 0.132 0.868 29 H 0.179 0.821 30 H 0.186 0.814 31 H 0.310 0.690 32 H 0.334 0.666 33 H 0.124 0.876 34 H 0.075 0.925 35 H 0.119 0.881 36 H 0.063 0.937 37 H 0.069 0.931 38 H 0.076 0.924 39 H 0.101 0.899 40 H 0.065 0.935 41 H 0.070 0.930 42 H 0.101 0.899 43 H 0.039 0.961 44 H 0.095 0.905 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.737 -14.122 -9.189 17.069 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 -0.639 6.639 2 C 0.350 3.650 3 O -0.629 6.629 4 C -0.190 4.190 5 C 0.338 3.662 6 O -0.476 6.476 7 N -0.328 5.328 8 C -0.007 4.007 9 C -0.145 4.145 10 C -0.078 4.078 11 C -0.125 4.125 12 C -0.194 4.194 13 C 0.325 3.675 14 O -0.609 6.609 15 O -0.553 6.553 16 C -0.155 4.155 17 C -0.140 4.140 18 C -0.020 4.020 19 C -0.128 4.128 20 C -0.156 4.156 21 C -0.143 4.143 22 H 0.074 0.926 23 H 0.079 0.921 24 H 0.090 0.910 25 H 0.112 0.888 26 H 0.109 0.891 27 H 0.157 0.843 28 H 0.150 0.850 29 H 0.197 0.803 30 H 0.203 0.797 31 H 0.143 0.857 32 H 0.168 0.832 33 H 0.143 0.857 34 H 0.094 0.906 35 H 0.137 0.863 36 H 0.082 0.918 37 H 0.088 0.912 38 H 0.094 0.906 39 H 0.119 0.881 40 H 0.084 0.916 41 H 0.089 0.911 42 H 0.119 0.881 43 H 0.058 0.942 44 H 0.114 0.886 Dipole moment (debyes) X Y Z Total from point charges -3.733 -14.547 -8.756 17.385 hybrid contribution 0.783 1.013 0.079 1.282 sum -2.950 -13.535 -8.678 16.346 Atomic orbital electron populations 1.90622 1.19274 1.90976 1.63045 1.17930 0.85592 0.86257 0.75231 1.90594 1.74136 1.35187 1.62978 1.23424 0.96542 0.96672 1.02407 1.20291 0.79043 0.85085 0.81748 1.90502 1.65650 1.47473 1.43935 1.47832 1.50430 1.20907 1.13587 1.21694 1.01269 0.89865 0.87865 1.21766 0.99693 0.97285 0.95783 1.21394 0.96134 0.95336 0.94943 1.23371 0.97474 1.05965 0.85729 1.24202 1.00573 1.03947 0.90671 1.33044 0.87433 1.07609 0.39440 1.94117 1.54631 1.84096 1.28077 1.93252 1.47778 1.85130 1.29090 1.23325 0.99860 0.99963 0.92305 1.21834 1.02730 0.97475 0.91914 1.21805 0.95173 0.85787 0.99221 1.22681 0.92028 1.01554 0.96560 1.22712 0.97561 1.00600 0.94755 1.22596 0.95607 1.01055 0.95003 0.92613 0.92121 0.91029 0.88782 0.89123 0.84329 0.85036 0.80306 0.79680 0.85735 0.83168 0.85748 0.90590 0.86275 0.91848 0.91208 0.90592 0.88089 0.91595 0.91128 0.88074 0.94206 0.88614 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 -48.92 16.59 19.05 0.32 -48.60 16 2 C 0.51 31.66 5.49 71.24 0.39 32.05 16 3 O -0.71 -47.51 16.15 19.05 0.31 -47.21 16 4 C -0.19 -8.94 0.69 -53.15 -0.04 -8.97 16 5 C 0.55 25.11 6.10 87.66 0.53 25.64 16 6 O -0.59 -29.59 15.59 -3.03 -0.05 -29.64 16 7 N -0.60 -21.05 2.94 -818.64 -2.41 -23.46 16 8 C 0.12 3.71 5.04 86.41 0.44 4.14 16 9 C -0.11 -2.04 5.20 30.62 0.16 -1.88 16 10 C -0.08 -0.81 0.76 -52.07 -0.04 -0.85 16 11 C -0.09 -0.33 6.41 31.02 0.20 -0.13 16 12 C -0.18 -0.70 2.50 -10.22 -0.03 -0.73 16 13 C 0.36 0.94 9.53 71.98 0.69 1.63 16 14 O -0.78 -26.54 17.75 -127.47 -2.26 -28.81 16 15 O -0.72 -23.99 17.78 -127.47 -2.27 -26.26 16 16 C -0.12 -0.67 6.63 31.02 0.21 -0.47 16 17 C -0.10 -1.32 5.25 30.62 0.16 -1.16 16 18 C 0.10 2.50 6.29 86.41 0.54 3.05 16 19 C -0.09 -3.45 5.91 31.18 0.18 -3.27 16 20 C -0.12 -4.55 7.64 31.18 0.24 -4.31 16 21 C -0.10 -4.61 6.88 31.12 0.21 -4.40 16 22 H 0.06 2.29 3.72 -2.39 -0.01 2.28 16 23 H 0.06 1.97 7.41 -2.39 -0.02 1.96 16 24 H 0.07 1.45 8.14 -2.39 -0.02 1.43 16 25 H 0.09 1.49 7.31 -2.39 -0.02 1.48 16 26 H 0.09 0.66 7.32 -2.39 -0.02 0.64 16 27 H 0.14 -0.53 8.04 -2.39 -0.02 -0.55 16 28 H 0.13 1.01 6.35 -2.39 -0.02 0.99 16 29 H 0.18 -0.88 8.14 -2.38 -0.02 -0.90 16 30 H 0.19 -1.17 7.84 -2.39 -0.02 -1.19 16 31 H 0.31 7.82 6.29 -74.05 -0.47 7.36 16 32 H 0.33 11.25 9.20 -74.06 -0.68 10.57 16 33 H 0.12 0.06 7.85 -2.39 -0.02 0.04 16 34 H 0.08 0.74 8.09 -2.39 -0.02 0.72 16 35 H 0.12 0.57 8.12 -2.38 -0.02 0.55 16 36 H 0.06 1.00 8.14 -2.39 -0.02 0.98 16 37 H 0.07 2.03 7.00 -2.38 -0.02 2.01 16 38 H 0.08 1.64 8.05 -2.39 -0.02 1.62 16 39 H 0.10 3.16 8.09 -2.39 -0.02 3.14 16 40 H 0.07 2.57 7.30 -2.39 -0.02 2.55 16 41 H 0.07 3.11 7.03 -2.39 -0.02 3.10 16 42 H 0.10 2.94 8.14 -2.39 -0.02 2.92 16 43 H 0.04 1.90 8.09 -2.39 -0.02 1.88 16 44 H 0.10 3.82 7.74 -2.39 -0.02 3.80 16 Total: -1.00 -112.22 340.55 -4.04 -116.25 By element: Atomic # 1 Polarization: 48.89 SS G_CDS: -1.52 Total: 47.37 kcal Atomic # 6 Polarization: 36.50 SS G_CDS: 3.85 Total: 40.35 kcal Atomic # 7 Polarization: -21.05 SS G_CDS: -2.41 Total: -23.46 kcal Atomic # 8 Polarization: -176.56 SS G_CDS: -3.95 Total: -180.51 kcal Total: -112.22 -4.04 -116.25 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. REAL300009850790.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 35.102 kcal (2) G-P(sol) polarization free energy of solvation -112.215 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -77.113 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.036 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -116.252 kcal (6) G-S(sol) free energy of system = (1) + (5) -81.150 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.15 seconds