Wall clock time and date at job start Mon Jan 13 2020 19:42:56 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 C 2 2 C 1.53006 * 1 3 3 C 1.53004 * 109.46831 * 2 1 4 4 C 1.52992 * 109.47300 * 120.00154 * 2 1 3 5 5 N 1.46505 * 109.47433 * 178.18545 * 4 2 1 6 6 C 1.46495 * 120.00106 * 275.62228 * 5 4 2 7 7 C 1.50700 * 109.47094 * 287.09850 * 6 5 4 8 8 N 1.32107 * 126.53133 * 269.68827 * 7 6 5 9 9 N 1.28947 * 107.64196 * 179.86910 * 8 7 6 10 10 N 1.28785 * 108.88992 * 0.39614 * 9 8 7 11 11 N 1.28935 * 108.89354 * 359.75251 * 10 9 8 12 12 C 1.34775 * 119.99691 * 95.61062 * 5 4 2 13 13 O 1.21520 * 120.00156 * 6.29079 * 12 5 4 14 14 C 1.48102 * 119.99641 * 186.27956 * 12 5 4 15 15 C 1.39520 * 120.02490 * 326.64980 * 14 12 5 16 16 C 1.37878 * 119.97768 * 179.73679 * 15 14 12 17 17 C 1.39336 * 120.01917 * 0.51957 * 16 15 14 18 Xx 1.57006 * 119.97606 * 179.73783 * 17 16 15 19 18 O 1.41998 * 120.00093 * 180.02562 * 18 17 16 20 19 O 1.42000 * 120.00002 * 0.02562 * 18 17 16 21 20 C 1.39337 * 120.04778 * 359.75555 * 17 16 15 22 21 C 1.37875 * 120.02037 * 359.97438 * 21 17 16 23 22 H 1.08995 * 109.46925 * 299.99859 * 1 2 3 24 23 H 1.08997 * 109.47268 * 59.99910 * 1 2 3 25 24 H 1.09001 * 109.46741 * 180.02562 * 1 2 3 26 25 H 1.09007 * 109.47078 * 240.00505 * 2 1 3 27 26 H 1.09000 * 109.46987 * 65.10047 * 3 2 1 28 27 H 1.09004 * 109.46723 * 185.09735 * 3 2 1 29 28 H 1.09000 * 109.47176 * 305.09675 * 3 2 1 30 29 H 1.09007 * 109.47137 * 58.18861 * 4 2 1 31 30 H 1.08995 * 109.47507 * 298.18646 * 4 2 1 32 31 H 1.09002 * 109.47634 * 47.09464 * 6 5 4 33 32 H 1.09004 * 109.47507 * 167.09545 * 6 5 4 34 33 H 1.08004 * 120.01432 * 359.97230 * 15 14 12 35 34 H 1.08002 * 119.99293 * 180.25063 * 16 15 14 36 35 H 0.96701 * 114.00078 * 180.02562 * 19 18 17 37 36 H 0.96700 * 113.99946 * 179.97438 * 20 18 17 38 37 H 1.07998 * 119.98826 * 180.02562 * 21 17 16 39 38 H 1.08003 * 120.00818 * 179.97438 * 22 21 17 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5301 0.0000 0.0000 3 6 2.0400 1.4426 0.0000 4 6 2.0401 -0.7212 1.2491 5 7 3.5045 -0.7592 1.2275 6 6 4.1989 -1.8168 0.4889 7 6 4.0655 -3.1202 1.2334 8 7 4.8914 -3.5896 2.1514 9 7 4.4296 -4.7265 2.5479 10 7 3.3467 -4.9852 1.9007 11 7 3.1035 -4.0139 1.0885 12 6 4.2127 0.1789 1.8869 13 8 3.6417 0.9873 2.5919 14 6 5.6869 0.2242 1.7524 15 6 6.4093 -0.9576 1.5850 16 6 7.7812 -0.9137 1.4545 17 6 8.4471 0.3093 1.5005 18 8 10.6892 1.6036 1.4053 19 8 10.7442 -0.8451 1.1815 20 6 7.7271 1.4897 1.6734 21 6 6.3547 1.4484 1.7986 22 1 -0.3633 0.5138 0.8900 23 1 -0.3634 0.5138 -0.8899 24 1 -0.3633 -1.0277 0.0005 25 1 1.8934 -0.5138 -0.8901 26 1 1.7531 1.9293 0.9321 27 1 3.1262 1.4439 -0.0913 28 1 1.6040 1.9821 -0.8408 29 1 1.6505 -1.7392 1.2655 30 1 1.7036 -0.1891 2.1388 31 1 3.7573 -1.9178 -0.5025 32 1 5.2539 -1.5599 0.3923 33 1 5.8938 -1.9061 1.5539 34 1 8.3403 -1.8281 1.3208 35 1 11.6487 1.5325 1.3084 36 1 11.6992 -0.7149 1.1030 37 1 8.2442 2.4372 1.7085 38 1 5.7968 2.3634 1.9330 There are 56 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 56 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 REAL300019858701.mol2 39 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 19:42:56 Heat of formation + Delta-G solvation = 146.283243 kcal Electronic energy + Delta-G solvation = -25588.718013 eV Core-core repulsion = 21703.388407 eV Total energy + Delta-G solvation = -3885.329606 eV No. of doubly occupied orbitals = 56 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 291.147 amu Computer time = 1.66 seconds Orbital eigenvalues (eV) -43.51055 -42.08324 -40.05234 -37.79864 -35.95710 -33.22747 -33.14320 -32.85052 -32.59831 -32.45485 -32.21769 -28.33538 -28.02398 -27.35028 -24.49314 -24.22579 -23.04876 -22.23041 -21.59921 -20.54037 -18.79461 -17.93537 -17.27614 -16.72967 -16.60746 -16.31849 -16.08622 -15.71937 -15.62492 -15.46260 -15.33554 -15.02209 -14.84850 -14.59423 -14.31501 -14.12896 -13.72826 -13.43737 -13.04101 -12.77443 -12.63740 -12.22067 -12.20027 -11.89410 -11.58050 -11.38243 -11.33891 -11.30265 -11.24767 -10.87135 -10.77657 -10.73758 -10.66831 -10.19060 -10.13338 -9.87873 -6.58694 -3.05519 -1.06489 -0.50613 1.18772 1.51433 1.94179 2.11589 2.27180 2.74032 3.01177 3.06320 3.33859 3.37903 3.54185 3.73973 3.90446 4.00155 4.10688 4.17737 4.22678 4.37340 4.44129 4.47841 4.54970 4.67355 4.71211 4.83246 4.86391 4.90632 5.00262 5.06062 5.08355 5.23890 5.29112 5.45787 5.49291 5.58637 5.81507 6.10913 6.23885 6.41871 6.60531 6.78147 8.95957 Molecular weight = 291.15amu Principal moments of inertia in cm(-1) A = 0.013306 B = 0.006071 C = 0.004457 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2103.821175 B = 4610.939941 C = 6280.683915 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.141 4.141 2 C -0.103 4.103 3 C -0.135 4.135 4 C 0.119 3.881 5 N -0.585 5.585 6 C 0.186 3.814 7 C 0.038 3.962 8 N -0.393 5.393 9 N -0.212 5.212 10 N -0.215 5.215 11 N -0.384 5.384 12 C 0.568 3.432 13 O -0.541 6.541 14 C -0.120 4.120 15 C -0.058 4.058 16 C -0.104 4.104 17 C 0.349 3.651 18 O -0.723 6.723 19 O -0.737 6.737 20 C -0.091 4.091 21 C 0.010 3.990 22 H 0.055 0.945 23 H 0.075 0.925 24 H 0.051 0.949 25 H 0.078 0.922 26 H 0.049 0.951 27 H 0.047 0.953 28 H 0.070 0.930 29 H 0.062 0.938 30 H 0.075 0.925 31 H 0.113 0.887 32 H 0.136 0.864 33 H 0.196 0.804 34 H 0.175 0.825 35 H 0.337 0.663 36 H 0.334 0.666 37 H 0.204 0.796 38 H 0.214 0.786 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.046 15.921 -6.391 17.424 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 C -0.199 4.199 2 C -0.122 4.122 3 C -0.192 4.192 4 C -0.003 4.003 5 N -0.315 5.315 6 C 0.061 3.939 7 C -0.245 4.245 8 N -0.258 5.258 9 N -0.204 5.204 10 N -0.207 5.207 11 N -0.248 5.248 12 C 0.356 3.644 13 O -0.420 6.420 14 C -0.123 4.123 15 C -0.075 4.075 16 C -0.121 4.121 17 C 0.342 3.658 18 O -0.554 6.554 19 O -0.569 6.569 20 C -0.108 4.108 21 C -0.007 4.007 22 H 0.074 0.926 23 H 0.094 0.906 24 H 0.070 0.930 25 H 0.096 0.904 26 H 0.068 0.932 27 H 0.066 0.934 28 H 0.089 0.911 29 H 0.081 0.919 30 H 0.094 0.906 31 H 0.131 0.869 32 H 0.153 0.847 33 H 0.212 0.788 34 H 0.192 0.808 35 H 0.172 0.828 36 H 0.169 0.831 37 H 0.221 0.779 38 H 0.231 0.769 Dipole moment (debyes) X Y Z Total from point charges -5.012 15.310 -5.338 16.970 hybrid contribution 2.618 -0.243 -0.308 2.648 sum -2.394 15.067 -5.646 16.267 Atomic orbital electron populations 1.21736 0.93462 1.01973 1.02705 1.21417 0.96913 0.96912 0.96979 1.21750 1.00547 0.94926 1.02015 1.21667 0.77654 1.01082 0.99934 1.47796 1.07585 1.25876 1.50230 1.20495 1.00833 0.78811 0.93728 1.26321 0.94384 1.01255 1.02552 1.74287 1.29365 1.07249 1.14899 1.77972 1.08107 1.10242 1.24067 1.77996 1.13035 1.21916 1.07791 1.74581 1.26717 1.01562 1.21957 1.18050 0.86088 0.81039 0.79251 1.90782 1.71308 1.41302 1.38580 1.20514 0.94415 0.94788 1.02625 1.22692 0.87807 1.01902 0.95131 1.21651 0.91128 0.98628 1.00715 1.29033 0.35443 0.95025 1.06327 1.93440 1.24243 1.38918 1.98808 1.93497 1.24152 1.40305 1.98901 1.21892 0.90089 0.99279 0.99569 1.21583 0.86979 0.99138 0.93044 0.92576 0.90608 0.93030 0.90359 0.93206 0.93432 0.91136 0.91914 0.90629 0.86869 0.84695 0.78796 0.80766 0.82760 0.83070 0.77913 0.76899 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 C -0.14 -2.64 9.19 71.98 0.66 -1.98 16 2 C -0.10 -2.19 3.15 -10.79 -0.03 -2.23 16 3 C -0.14 -2.56 8.17 71.98 0.59 -1.97 16 4 C 0.12 3.41 4.96 86.38 0.43 3.83 16 5 N -0.58 -16.99 2.25 -829.29 -1.87 -18.85 16 6 C 0.19 5.72 5.60 85.63 0.48 6.20 16 7 C 0.04 1.71 7.20 138.58 1.00 2.71 16 8 N -0.39 -19.69 10.61 -51.29 -0.54 -20.23 16 9 N -0.21 -12.07 13.47 37.02 0.50 -11.57 16 10 N -0.22 -12.29 13.47 37.02 0.50 -11.79 16 11 N -0.38 -19.69 12.25 -51.29 -0.63 -20.32 16 12 C 0.57 15.60 6.00 86.86 0.52 16.12 16 13 O -0.54 -16.61 15.65 -3.78 -0.06 -16.67 16 14 C -0.12 -2.66 5.55 -20.04 -0.11 -2.77 16 15 C -0.06 -1.46 7.44 22.49 0.17 -1.30 16 16 C -0.10 -2.60 9.74 22.45 0.22 -2.38 16 17 C 0.35 8.75 9.79 22.80 0.22 8.97 16 18 O -0.72 -26.36 17.23 -127.47 -2.20 -28.55 16 19 O -0.74 -29.86 17.23 -127.47 -2.20 -32.06 16 20 C -0.09 -1.51 9.74 22.45 0.22 -1.29 16 21 C 0.01 0.15 9.59 22.49 0.22 0.37 16 22 H 0.06 1.04 8.14 -2.39 -0.02 1.02 16 23 H 0.07 1.14 8.14 -2.39 -0.02 1.12 16 24 H 0.05 1.04 8.14 -2.39 -0.02 1.02 16 25 H 0.08 1.62 8.01 -2.38 -0.02 1.60 16 26 H 0.05 1.05 8.02 -2.39 -0.02 1.04 16 27 H 0.05 0.90 6.95 -2.38 -0.02 0.88 16 28 H 0.07 1.07 8.14 -2.39 -0.02 1.05 16 29 H 0.06 2.15 7.64 -2.38 -0.02 2.13 16 30 H 0.08 2.31 7.19 -2.39 -0.02 2.29 16 31 H 0.11 3.01 8.01 -2.39 -0.02 2.99 16 32 H 0.14 3.53 3.54 -6.54 -0.02 3.50 16 33 H 0.20 6.20 2.68 -2.91 -0.01 6.19 16 34 H 0.18 4.76 7.75 -2.91 -0.02 4.74 16 35 H 0.34 10.73 8.90 -74.06 -0.66 10.07 16 36 H 0.33 11.65 8.90 -74.06 -0.66 10.99 16 37 H 0.20 2.69 7.75 -2.91 -0.02 2.67 16 38 H 0.21 1.83 7.97 -2.91 -0.02 1.80 16 Total: -1.00 -77.14 324.15 -3.52 -80.66 By element: Atomic # 1 Polarization: 56.70 SS G_CDS: -1.61 Total: 55.09 kcal Atomic # 6 Polarization: 19.72 SS G_CDS: 4.57 Total: 24.29 kcal Atomic # 7 Polarization: -80.72 SS G_CDS: -2.04 Total: -82.77 kcal Atomic # 8 Polarization: -72.83 SS G_CDS: -4.45 Total: -77.28 kcal Total: -77.14 -3.52 -80.66 kcal The number of atoms in the molecule is 38 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. REAL300019858701.mol2 39 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 226.943 kcal (2) G-P(sol) polarization free energy of solvation -77.138 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 149.805 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.522 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -80.660 kcal (6) G-S(sol) free energy of system = (1) + (5) 146.283 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.66 seconds