Wall clock time and date at job start Thu Jan 16 2020 23:49:56 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 1.21919 * 1 3 3 O 1.21921 * 120.00137 * 2 1 4 4 C 1.50701 * 119.99933 * 180.02562 * 2 1 3 5 5 O 1.42895 * 109.47247 * 359.97438 * 4 2 1 6 6 C 1.36001 * 116.99962 * 179.97438 * 5 4 2 7 7 C 1.38709 * 119.98067 * 0.25330 * 6 5 4 8 8 C 1.38109 * 120.01715 * 180.26012 * 7 6 5 9 9 C 1.38863 * 119.98193 * 359.46329 * 8 7 6 10 10 N 1.39941 * 120.02070 * 180.25887 * 9 8 7 11 11 C 1.46495 * 120.00086 * 180.02562 * 10 9 8 12 12 C 1.50703 * 109.47287 * 180.02562 * 11 10 9 13 13 C 1.37950 * 120.05840 * 259.73108 * 12 11 10 14 14 C 1.38394 * 120.12009 * 179.72474 * 13 12 11 15 15 C 1.38341 * 120.24368 * 0.54130 * 14 13 12 16 16 C 1.37998 * 120.12478 * 359.73251 * 15 14 13 17 17 C 1.39374 * 119.87300 * 359.97438 * 16 15 14 18 Xx 1.56994 * 120.12107 * 180.02562 * 17 16 15 19 18 O 1.41996 * 120.00267 * 179.97438 * 18 17 16 20 19 O 1.41999 * 120.00151 * 359.97438 * 18 17 16 21 20 C 1.38867 * 119.96073 * 0.28296 * 9 8 7 22 21 C 1.38110 * 119.97727 * 359.97438 * 21 9 8 23 22 H 1.08994 * 109.47259 * 239.99340 * 4 2 1 24 23 H 1.09007 * 109.46832 * 120.00199 * 4 2 1 25 24 H 1.07998 * 119.98850 * 0.02562 * 7 6 5 26 25 H 1.08002 * 120.01139 * 179.74747 * 8 7 6 27 26 H 0.97001 * 119.99653 * 0.02562 * 10 9 8 28 27 H 1.08999 * 109.47260 * 299.99989 * 11 10 9 29 28 H 1.08996 * 109.47380 * 59.99996 * 11 10 9 30 29 H 1.08005 * 119.94257 * 359.97438 * 13 12 11 31 30 H 1.07999 * 119.87652 * 180.27386 * 14 13 12 32 31 H 1.07997 * 119.94300 * 179.74832 * 15 14 13 33 32 H 1.08002 * 120.06675 * 179.97438 * 16 15 14 34 33 H 0.96702 * 114.00495 * 180.02562 * 19 18 17 35 34 H 0.96703 * 114.00646 * 180.02562 * 20 18 17 36 35 H 1.08000 * 120.00884 * 180.02562 * 21 9 8 37 36 H 1.08003 * 119.98492 * 180.02562 * 22 21 9 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 8 1.0441 -2.3912 -0.0005 6 6 1.5640 -3.6480 -0.0015 7 6 2.9391 -3.8292 0.0027 8 6 3.4679 -5.1051 -0.0037 9 6 2.6224 -6.2067 -0.0032 10 7 3.1573 -7.4998 -0.0043 11 6 2.2649 -8.6616 -0.0043 12 6 3.0857 -9.9255 -0.0049 13 6 3.2831 -10.6206 -1.1800 14 6 4.0413 -11.7784 -1.1831 15 6 4.5960 -12.2512 -0.0072 16 6 4.4002 -11.5669 1.1751 17 6 3.6426 -10.3971 1.1829 18 8 2.6448 -8.4219 2.5295 19 8 3.9843 -10.0969 3.7331 20 6 1.2457 -6.0243 -0.0021 21 6 0.7188 -4.7477 -0.0010 22 1 2.5994 -1.3632 0.8893 23 1 2.5994 -1.3624 -0.8906 24 1 3.5965 -2.9724 0.0072 25 1 4.5387 -5.2461 -0.0046 26 1 4.1189 -7.6268 -0.0050 27 1 1.6367 -8.6373 0.8862 28 1 1.6355 -8.6363 -0.8937 29 1 2.8485 -10.2585 -2.1001 30 1 4.1970 -12.3170 -2.1061 31 1 5.1835 -13.1573 -0.0145 32 1 4.8333 -11.9371 2.0926 33 1 2.5618 -8.0106 3.4007 34 1 3.7906 -9.5484 4.5056 35 1 0.5875 -6.8805 -0.0013 36 1 -0.3519 -4.6057 0.0003 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300018329491.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:49:56 Heat of formation + Delta-G solvation = -11.063377 kcal Electronic energy + Delta-G solvation = -23502.657775 eV Core-core repulsion = 19573.231084 eV Total energy + Delta-G solvation = -3929.426691 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 289.118 amu Computer time = 1.08 seconds Orbital eigenvalues (eV) -41.87756 -40.88589 -40.07875 -39.12150 -36.84736 -35.13330 -33.45380 -32.62498 -31.94400 -31.28105 -30.80572 -30.31052 -29.02298 -26.96506 -24.52711 -23.68800 -23.18463 -22.33998 -20.60360 -19.69845 -19.02746 -18.07733 -17.47169 -17.38497 -16.94685 -16.76422 -16.24210 -15.85979 -15.65309 -15.60283 -15.57044 -15.21670 -14.81422 -14.60594 -14.35840 -14.18124 -14.09771 -13.69562 -13.67867 -13.41571 -13.16239 -12.52502 -12.37499 -12.25086 -10.77714 -10.62015 -10.53446 -10.51161 -10.49378 -10.44862 -9.90767 -9.55053 -9.35321 -9.20786 -8.28205 -6.03569 -2.15514 -0.45419 -0.21585 -0.01132 0.07822 1.54869 1.84899 2.25151 2.30871 2.74053 2.89227 3.13061 3.28382 3.42332 3.49932 3.62075 3.72647 3.85050 3.87727 3.92529 4.04906 4.06042 4.16183 4.25100 4.28339 4.44428 4.61292 4.65688 4.66684 4.73137 4.91776 4.97605 4.99949 5.04711 5.11472 5.32384 5.42226 5.73288 5.98215 7.32984 7.55578 7.73139 8.05057 Molecular weight = 289.12amu Principal moments of inertia in cm(-1) A = 0.030752 B = 0.003045 C = 0.002930 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 910.296107 B = 9193.468218 C = 9552.993078 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.714 6.714 2 C 0.475 3.525 3 O -0.721 6.721 4 C 0.007 3.993 5 O -0.280 6.280 6 C 0.159 3.841 7 C -0.180 4.180 8 C -0.072 4.072 9 C 0.189 3.811 10 N -0.509 5.509 11 C 0.128 3.872 12 C -0.126 4.126 13 C -0.038 4.038 14 C -0.092 4.092 15 C -0.045 4.045 16 C -0.148 4.148 17 C 0.304 3.696 18 O -0.937 6.937 19 O -1.061 7.061 20 C -0.079 4.079 21 C -0.119 4.119 22 H 0.100 0.900 23 H 0.110 0.890 24 H 0.163 0.837 25 H 0.179 0.821 26 H 0.423 0.577 27 H 0.114 0.886 28 H 0.178 0.822 29 H 0.221 0.779 30 H 0.211 0.789 31 H 0.197 0.803 32 H 0.132 0.868 33 H 0.251 0.749 34 H 0.242 0.758 35 H 0.177 0.823 36 H 0.162 0.838 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.615 -27.012 -21.080 35.100 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 -0.630 6.630 2 C 0.313 3.687 3 O -0.640 6.640 4 C -0.069 4.069 5 O -0.190 6.190 6 C 0.109 3.891 7 C -0.199 4.199 8 C -0.091 4.091 9 C 0.070 3.930 10 N -0.140 5.140 11 C 0.007 3.993 12 C -0.126 4.126 13 C -0.055 4.055 14 C -0.109 4.109 15 C -0.063 4.063 16 C -0.166 4.166 17 C 0.293 3.707 18 O -0.754 6.754 19 O -0.882 6.882 20 C -0.098 4.098 21 C -0.139 4.139 22 H 0.117 0.883 23 H 0.128 0.872 24 H 0.181 0.819 25 H 0.196 0.804 26 H 0.261 0.739 27 H 0.131 0.869 28 H 0.194 0.806 29 H 0.238 0.762 30 H 0.228 0.772 31 H 0.214 0.786 32 H 0.150 0.850 33 H 0.080 0.920 34 H 0.069 0.931 35 H 0.194 0.806 36 H 0.179 0.821 Dipole moment (debyes) X Y Z Total from point charges 7.285 -27.561 -22.284 36.183 hybrid contribution 0.402 1.447 3.542 3.847 sum 7.687 -26.114 -18.742 33.050 Atomic orbital electron populations 1.90656 1.19721 1.91111 1.61554 1.18832 0.86508 0.87450 0.75939 1.90697 1.74388 1.34910 1.64028 1.24007 0.93029 0.85550 1.04336 1.86352 1.37508 1.12699 1.82397 1.20314 0.93727 0.85499 0.89550 1.21678 0.93457 0.99955 1.04851 1.21314 1.02096 0.89359 0.96304 1.18511 0.93833 0.84768 0.95910 1.46130 1.11932 1.04036 1.51931 1.21498 0.92698 0.79012 1.06122 1.20569 1.03242 1.01250 0.87575 1.22061 0.96160 0.93409 0.93918 1.22308 0.93452 0.95091 1.00081 1.21892 0.98175 0.99445 0.86770 1.21940 0.99762 0.92811 1.02117 1.28802 1.00922 0.85849 0.55115 1.93112 1.82114 1.73711 1.26422 1.93408 1.91636 1.65495 1.37613 1.21260 0.93067 0.98052 0.97451 1.20853 1.01947 0.89043 1.02066 0.88252 0.87201 0.81906 0.80367 0.73867 0.86935 0.80554 0.76221 0.77190 0.78618 0.85020 0.91981 0.93120 0.80574 0.82068 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -0.71 -48.67 17.40 25.18 0.44 -48.23 16 2 C 0.47 28.69 8.13 71.24 0.58 29.26 16 3 O -0.72 -48.18 18.00 19.05 0.34 -47.84 16 4 C 0.01 0.29 5.30 71.24 0.38 0.67 16 5 O -0.28 -10.61 9.67 -74.58 -0.72 -11.33 16 6 C 0.16 4.10 6.69 22.49 0.15 4.25 16 7 C -0.18 -3.48 9.03 22.35 0.20 -3.27 16 8 C -0.07 -1.01 9.89 22.39 0.22 -0.78 16 9 C 0.19 2.75 6.66 38.15 0.25 3.00 16 10 N -0.51 -6.61 4.96 -342.99 -1.70 -8.31 16 11 C 0.13 1.62 4.08 85.63 0.35 1.97 16 12 C -0.13 -1.64 5.28 -19.65 -0.10 -1.74 16 13 C -0.04 0.04 9.66 22.24 0.21 0.26 16 14 C -0.09 0.27 10.04 22.33 0.22 0.49 16 15 C -0.05 -0.23 10.03 22.24 0.22 -0.01 16 16 C -0.15 -3.30 9.75 22.49 0.22 -3.08 16 17 C 0.30 9.00 9.76 22.82 0.22 9.22 16 18 O -0.94 -50.22 13.34 -127.47 -1.70 -51.92 16 19 O -1.06 -74.58 17.25 -127.47 -2.20 -76.78 16 20 C -0.08 -1.19 9.31 22.39 0.21 -0.98 16 21 C -0.12 -2.41 9.98 22.35 0.22 -2.19 16 22 H 0.10 3.52 7.65 -2.39 -0.02 3.50 16 23 H 0.11 3.63 7.67 -2.38 -0.02 3.61 16 24 H 0.16 2.83 6.29 -2.91 -0.02 2.81 16 25 H 0.18 1.36 8.06 -2.91 -0.02 1.33 16 26 H 0.42 4.72 8.48 -92.71 -0.79 3.93 16 27 H 0.11 2.89 5.58 -2.39 -0.01 2.87 16 28 H 0.18 -0.19 7.81 -2.39 -0.02 -0.21 16 29 H 0.22 -2.64 8.03 -2.91 -0.02 -2.66 16 30 H 0.21 -2.67 8.06 -2.91 -0.02 -2.69 16 31 H 0.20 -0.45 8.06 -2.91 -0.02 -0.48 16 32 H 0.13 4.04 7.77 -2.91 -0.02 4.01 16 33 H 0.25 15.47 8.90 -74.06 -0.66 14.81 16 34 H 0.24 17.62 8.90 -74.06 -0.66 16.96 16 35 H 0.18 1.69 6.73 -2.91 -0.02 1.67 16 36 H 0.16 3.04 8.06 -2.91 -0.02 3.02 16 Total: -1.00 -150.51 320.26 -4.32 -154.83 By element: Atomic # 1 Polarization: 54.85 SS G_CDS: -2.35 Total: 52.50 kcal Atomic # 6 Polarization: 33.52 SS G_CDS: 3.57 Total: 37.08 kcal Atomic # 7 Polarization: -6.61 SS G_CDS: -1.70 Total: -8.31 kcal Atomic # 8 Polarization: -232.26 SS G_CDS: -3.84 Total: -236.10 kcal Total: -150.51 -4.32 -154.83 kcal The number of atoms in the molecule is 36 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. REAL300018329491.mol2 37 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 143.769 kcal (2) G-P(sol) polarization free energy of solvation -150.508 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -6.739 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.324 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -154.832 kcal (6) G-S(sol) free energy of system = (1) + (5) -11.063 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.09 seconds