Wall clock time and date at job start Tue Jan 14 2020 11:29:24 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 1.21924 * 119.99639 * 2 1 4 4 C 1.50700 * 120.00254 * 179.97438 * 2 1 3 5 5 C 1.53007 * 109.52251 * 0.02562 * 4 2 1 6 6 N 1.46491 * 109.47211 * 59.86785 * 5 4 2 7 7 C 1.34772 * 120.00031 * 180.02562 * 6 5 4 8 8 O 1.21588 * 119.99838 * 359.97438 * 7 6 5 9 9 N 1.34779 * 120.00298 * 180.02562 * 7 6 5 10 10 C 1.39188 * 119.99772 * 185.68012 * 9 7 6 11 11 C 1.35156 * 120.01232 * 25.08137 * 10 9 7 12 12 C 1.40131 * 122.28079 * 180.02562 * 11 10 9 13 13 C 1.34672 * 122.50225 * 359.97438 * 12 11 10 14 14 C 1.47641 * 120.35482 * 0.02562 * 13 12 11 15 15 C 1.48119 * 117.50345 * 359.97438 * 14 13 12 16 16 N 1.32247 * 116.67438 * 179.97438 * 15 14 13 17 Xx 1.67122 * 100.50049 * 359.97438 * 16 15 14 18 17 N 1.32732 * 125.96890 * 179.97438 * 14 13 12 19 18 C 1.53176 * 109.52349 * 239.87941 * 4 2 1 20 19 C 1.53178 * 109.03462 * 183.05309 * 19 4 2 21 20 C 1.53092 * 109.16497 * 56.98031 * 20 19 4 22 21 O 1.42907 * 109.41300 * 302.38776 * 21 20 19 23 22 C 1.42902 * 114.09636 * 61.16067 * 22 21 20 24 23 H 1.09003 * 109.46495 * 299.87025 * 5 4 2 25 24 H 1.08995 * 109.46920 * 179.87268 * 5 4 2 26 25 H 0.96996 * 120.00256 * 0.02562 * 6 5 4 27 26 H 0.97001 * 119.99871 * 5.67241 * 9 7 6 28 27 H 1.07998 * 118.86402 * 0.02562 * 11 10 9 29 28 H 1.07995 * 118.74627 * 180.02562 * 12 11 10 30 29 H 1.08002 * 119.82307 * 180.02562 * 13 12 11 31 30 H 1.09003 * 109.54071 * 302.91340 * 19 4 2 32 31 H 1.08996 * 109.54385 * 63.09395 * 19 4 2 33 32 H 1.09004 * 109.52439 * 176.88425 * 20 19 4 34 33 H 1.09000 * 109.52301 * 297.00678 * 20 19 4 35 34 H 1.09001 * 109.48331 * 62.37317 * 21 20 19 36 35 H 1.09003 * 109.48195 * 182.41242 * 21 20 19 37 36 H 1.08994 * 109.48245 * 178.85711 * 23 22 21 38 37 H 1.09004 * 109.47898 * 58.82064 * 23 22 21 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 1.0559 0.0000 4 6 1.9728 -1.3051 0.0006 5 6 0.9796 -2.4690 0.0005 6 7 0.1357 -2.3907 -1.1944 7 6 -0.8187 -3.3181 -1.4073 8 8 -0.9790 -4.2201 -0.6078 9 7 -1.5949 -3.2464 -2.5068 10 6 -2.6561 -4.1324 -2.6685 11 6 -3.2344 -4.6993 -1.5864 12 6 -4.3046 -5.5974 -1.6940 13 6 -4.8308 -5.9572 -2.8803 14 6 -4.2855 -5.4056 -4.1365 15 6 -3.1540 -4.4554 -4.0320 16 7 -2.6780 -3.9719 -5.1672 17 7 -4.7160 -5.6823 -5.3612 18 6 2.8561 -1.3856 1.2494 19 6 3.6735 -2.6801 1.2005 20 6 4.4919 -2.7093 -0.0929 21 8 3.6124 -2.5998 -1.2140 22 6 2.8568 -1.3874 -1.2466 23 1 0.3541 -2.4128 0.8914 24 1 1.5255 -3.4124 -0.0014 25 1 0.2637 -1.6713 -1.8323 26 1 -1.4139 -2.5773 -3.1854 27 1 -2.8586 -4.4515 -0.6046 28 1 -4.7239 -6.0163 -0.7913 29 1 -5.6563 -6.6529 -2.9129 30 1 3.5304 -0.5294 1.2748 31 1 2.2287 -1.3822 2.1406 32 1 4.3456 -2.7191 2.0578 33 1 3.0004 -3.5371 1.2262 34 1 5.1933 -1.8749 -0.0983 35 1 5.0428 -3.6479 -0.1535 36 1 2.2299 -1.3736 -2.1381 37 1 3.5368 -0.5357 -1.2670 RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300013458643.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:29:24 Heat of formation + Delta-G solvation = -26.120031 kcal Electronic energy + Delta-G solvation = -26913.737000 eV Core-core repulsion = 22808.642364 eV Total energy + Delta-G solvation = -4105.094636 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 303.128 amu Computer time = 3.25 seconds Orbital eigenvalues (eV) -42.04678 -41.16502 -39.53286 -38.96160 -36.56822 -35.97384 -35.12841 -34.86919 -34.34523 -32.94879 -32.01770 -29.57843 -27.33576 -26.40034 -26.11043 -24.70332 -23.17404 -22.09009 -21.55215 -21.17072 -19.75342 -19.31749 -18.24014 -17.47479 -17.21750 -16.95995 -16.64326 -16.52129 -16.28942 -16.26611 -15.75661 -15.45706 -15.22521 -14.95102 -14.85021 -14.59403 -14.28098 -14.03696 -13.90159 -13.82231 -13.47099 -13.32039 -12.97177 -12.58161 -12.39058 -12.04435 -11.92838 -11.79632 -11.36714 -11.29744 -11.03534 -10.48277 -10.25943 -10.21412 -10.03799 -9.37186 -9.21320 -8.85201 -2.81921 -1.31322 0.51161 0.97153 1.32681 1.88392 2.46918 2.63401 2.84249 2.97624 3.07229 3.34737 3.54849 3.68075 3.76755 4.00960 4.03152 4.10471 4.14859 4.21189 4.29618 4.41155 4.55101 4.60435 4.62355 4.74060 4.77736 4.78924 4.86090 4.99432 5.02216 5.04561 5.16486 5.23317 5.29931 5.32640 5.40249 5.51382 5.69607 5.84528 6.18450 6.69245 7.24852 8.05871 8.38848 Molecular weight = 303.13amu Principal moments of inertia in cm(-1) A = 0.022641 B = 0.003841 C = 0.003778 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1236.407382 B = 7287.758130 C = 7409.167011 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.712 6.712 2 C 0.487 3.513 3 O -0.734 6.734 4 C -0.165 4.165 5 C 0.188 3.812 6 N -0.706 5.706 7 C 0.708 3.292 8 O -0.588 6.588 9 N -0.662 5.662 10 C 0.217 3.783 11 C -0.153 4.153 12 C 0.022 3.978 13 C -0.118 4.118 14 C 0.200 3.800 15 C 0.152 3.848 16 N -0.463 5.463 17 N -0.299 5.299 18 C -0.095 4.095 19 C -0.146 4.146 20 C 0.052 3.948 21 O -0.388 6.388 22 C 0.096 3.904 23 H 0.044 0.956 24 H 0.081 0.919 25 H 0.397 0.603 26 H 0.415 0.585 27 H 0.159 0.841 28 H 0.204 0.796 29 H 0.208 0.792 30 H 0.057 0.943 31 H 0.057 0.943 32 H 0.103 0.897 33 H 0.076 0.924 34 H 0.053 0.947 35 H 0.123 0.877 36 H 0.081 0.919 37 H 0.045 0.955 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.577 -16.136 1.667 16.855 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 -0.629 6.629 2 C 0.325 3.675 3 O -0.652 6.652 4 C -0.168 4.168 5 C 0.064 3.936 6 N -0.357 5.357 7 C 0.409 3.591 8 O -0.467 6.467 9 N -0.306 5.306 10 C 0.111 3.889 11 C -0.180 4.180 12 C -0.002 4.002 13 C -0.144 4.144 14 C -0.026 4.026 15 C -0.081 4.081 16 N -0.221 5.221 17 N -0.058 5.058 18 C -0.133 4.133 19 C -0.184 4.184 20 C -0.024 4.024 21 O -0.307 6.307 22 C 0.019 3.981 23 H 0.062 0.938 24 H 0.099 0.901 25 H 0.232 0.768 26 H 0.252 0.748 27 H 0.176 0.824 28 H 0.221 0.779 29 H 0.225 0.775 30 H 0.076 0.924 31 H 0.076 0.924 32 H 0.122 0.878 33 H 0.095 0.905 34 H 0.071 0.929 35 H 0.141 0.859 36 H 0.100 0.900 37 H 0.064 0.936 Dipole moment (debyes) X Y Z Total from point charges -4.744 -16.383 -0.480 17.063 hybrid contribution 0.383 1.524 0.056 1.572 sum -4.361 -14.859 -0.424 15.492 Atomic orbital electron populations 1.90624 1.19021 1.90998 1.62279 1.18695 0.86084 0.87318 0.75432 1.90609 1.74489 1.36726 1.63384 1.22403 0.97570 0.97728 0.99072 1.20787 0.89980 0.96929 0.85856 1.44951 1.35810 1.28325 1.26597 1.15720 0.79224 0.82634 0.81562 1.90806 1.72566 1.36382 1.46990 1.42384 1.30218 1.34669 1.23356 1.17832 0.89523 0.93931 0.87586 1.21277 0.97326 1.00557 0.98853 1.21376 0.89457 0.89692 0.99633 1.22290 1.05714 1.03755 0.82599 1.27590 0.92552 0.85894 0.96580 1.24507 0.96224 0.93971 0.93431 1.87845 1.02144 1.12651 1.19475 1.87949 0.90875 1.17875 1.09057 1.21334 0.97604 0.99186 0.95213 1.22228 0.99821 0.96562 0.99741 1.22865 0.91379 1.03379 0.84799 1.87872 1.56972 1.39152 1.46683 1.22104 0.93036 0.86949 0.96031 0.93788 0.90138 0.76814 0.74825 0.82352 0.77903 0.77506 0.92410 0.92378 0.87833 0.90502 0.92870 0.85885 0.90049 0.93634 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 72. 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 -45.78 15.90 19.05 0.30 -45.48 16 2 C 0.49 28.86 6.30 71.24 0.45 29.31 16 3 O -0.73 -49.06 17.59 19.04 0.33 -48.73 16 4 C -0.16 -7.29 0.45 -52.84 -0.02 -7.31 16 5 C 0.19 7.73 3.71 86.38 0.32 8.06 16 6 N -0.71 -28.01 4.33 -478.55 -2.07 -30.08 16 7 C 0.71 25.74 8.33 179.06 1.49 27.24 16 8 O -0.59 -22.22 13.50 -3.99 -0.05 -22.27 16 9 N -0.66 -20.65 5.36 -312.13 -1.67 -22.32 16 10 C 0.22 5.85 6.64 40.07 0.27 6.12 16 11 C -0.15 -3.23 8.58 22.02 0.19 -3.04 16 12 C 0.02 0.23 9.83 21.91 0.22 0.44 16 13 C -0.12 -1.29 10.27 23.94 0.25 -1.04 16 14 C 0.20 4.45 7.36 44.12 0.32 4.78 16 15 C 0.15 4.28 7.33 44.51 0.33 4.61 16 16 N -0.46 -15.85 18.95 -42.73 -0.81 -16.66 16 17 N -0.30 -7.90 19.05 -43.27 -0.82 -8.73 16 18 C -0.10 -3.62 4.74 30.71 0.15 -3.48 16 19 C -0.15 -3.97 5.77 30.68 0.18 -3.80 16 20 C 0.05 1.38 6.84 72.01 0.49 1.88 16 21 O -0.39 -13.30 10.18 -148.98 -1.52 -14.82 16 22 C 0.10 3.85 5.33 72.01 0.38 4.24 16 23 H 0.04 1.97 8.10 -2.39 -0.02 1.95 16 24 H 0.08 3.01 6.14 -2.39 -0.01 3.00 16 25 H 0.40 16.14 6.67 -92.71 -0.62 15.52 16 26 H 0.42 12.47 8.77 -92.71 -0.81 11.65 16 27 H 0.16 4.00 5.61 -2.91 -0.02 3.99 16 28 H 0.20 0.20 8.06 -2.91 -0.02 0.18 16 29 H 0.21 0.53 8.06 -2.91 -0.02 0.50 16 30 H 0.06 2.35 8.03 -2.39 -0.02 2.33 16 31 H 0.06 2.23 8.14 -2.39 -0.02 2.21 16 32 H 0.10 2.16 8.14 -2.39 -0.02 2.14 16 33 H 0.08 2.05 6.63 -2.39 -0.02 2.03 16 34 H 0.05 1.38 8.14 -2.39 -0.02 1.36 16 35 H 0.12 2.46 8.14 -2.39 -0.02 2.44 16 36 H 0.08 3.21 6.82 -2.39 -0.02 3.20 16 37 H 0.05 1.94 8.04 -2.38 -0.02 1.92 16 Total: -1.00 -83.68 309.85 -2.99 -86.67 By element: Atomic # 1 Polarization: 56.11 SS G_CDS: -1.68 Total: 54.43 kcal Atomic # 6 Polarization: 62.99 SS G_CDS: 5.00 Total: 67.99 kcal Atomic # 7 Polarization: -72.41 SS G_CDS: -5.38 Total: -77.79 kcal Atomic # 8 Polarization: -130.37 SS G_CDS: -0.93 Total: -131.30 kcal Total: -83.68 -2.99 -86.67 kcal The number of atoms in the molecule is 37 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. REAL300013458643.mol2 38 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 60.552 kcal (2) G-P(sol) polarization free energy of solvation -83.683 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -23.132 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.988 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -86.672 kcal (6) G-S(sol) free energy of system = (1) + (5) -26.120 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.25 seconds