Wall clock time and date at job start Mon Jan 13 2020 22:38:12 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 1.21924 * 1 3 3 O 1.21928 * 119.99934 * 2 1 4 4 C 1.50704 * 120.00197 * 180.02562 * 2 1 3 5 5 O 1.42898 * 109.46721 * 0.02562 * 4 2 1 6 6 C 1.35711 * 117.00037 * 180.02562 * 5 4 2 7 7 C 1.38992 * 119.90731 * 359.71788 * 6 5 4 8 8 C 1.37712 * 120.08932 * 180.27681 * 7 6 5 9 9 C 1.39730 * 119.90924 * 0.02562 * 8 7 6 10 10 C 1.47595 * 120.08956 * 180.02562 * 9 8 7 11 11 O 1.21581 * 120.00078 * 309.32636 * 10 9 8 12 12 N 1.34782 * 120.00174 * 129.32463 * 10 9 8 13 13 C 1.46930 * 120.62673 * 3.50343 * 12 10 9 14 14 C 1.52758 * 109.00968 * 233.58462 * 13 12 10 15 15 C 1.53042 * 109.38454 * 305.59440 * 14 13 12 16 16 C 1.53033 * 109.53967 * 61.23893 * 15 14 13 17 Xx 1.57004 * 109.49990 * 178.68490 * 16 15 14 18 17 O 1.41991 * 120.00367 * 179.83545 * 17 16 15 19 18 O 1.41999 * 119.99451 * 359.83841 * 17 16 15 20 19 C 1.46925 * 120.63469 * 183.79145 * 12 10 9 21 20 C 1.39744 * 119.82444 * 0.02562 * 9 8 7 22 21 C 1.37707 * 119.90974 * 359.97438 * 21 9 8 23 22 H 1.08996 * 109.46947 * 239.99760 * 4 2 1 24 23 H 1.09006 * 109.47074 * 119.99417 * 4 2 1 25 24 H 1.08008 * 119.96145 * 0.25674 * 7 6 5 26 25 H 1.07999 * 120.04672 * 179.97438 * 8 7 6 27 26 H 1.09003 * 109.58776 * 353.42252 * 13 12 10 28 27 H 1.09000 * 109.58136 * 113.84601 * 13 12 10 29 28 H 1.08998 * 109.56659 * 185.55133 * 14 13 12 30 29 H 1.09002 * 109.35971 * 65.50435 * 14 13 12 31 30 H 1.08998 * 109.45655 * 301.21769 * 15 14 13 32 31 H 1.08998 * 109.44636 * 181.25225 * 15 14 13 33 32 H 1.08999 * 109.49965 * 58.58331 * 16 15 14 34 33 H 0.96704 * 114.00490 * 180.02562 * 18 17 16 35 34 H 0.96704 * 114.00043 * 179.97438 * 19 17 16 36 35 H 1.09003 * 109.58361 * 246.15676 * 20 12 10 37 36 H 1.09006 * 109.58261 * 6.57147 * 20 12 10 38 37 H 1.07997 * 120.04372 * 180.02562 * 21 9 8 39 38 H 1.08001 * 119.95546 * 179.97438 * 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 1.8289 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 8 1.0442 -2.3912 -0.0017 6 6 1.5628 -3.6453 -0.0018 7 6 2.9410 -3.8252 -0.0068 8 6 3.4714 -5.0961 -0.0126 9 6 2.6219 -6.2056 -0.0141 10 6 3.1860 -7.5695 -0.0198 11 8 4.0330 -7.8736 -0.8374 12 7 2.7622 -8.4778 0.8812 13 6 1.6855 -8.1495 1.8255 14 6 2.1664 -8.4344 3.2472 15 6 2.6617 -9.8798 3.3357 16 6 3.8382 -10.0773 2.3773 17 8 5.4602 -11.9782 1.6943 18 8 3.7520 -12.4567 3.3978 19 6 3.3724 -9.8130 0.9421 20 6 1.2368 -6.0204 -0.0102 21 6 0.7144 -4.7462 -0.0043 22 1 2.5995 -1.3632 0.8893 23 1 2.5994 -1.3625 -0.8907 24 1 3.5971 -2.9672 -0.0064 25 1 4.5424 -5.2352 -0.0169 26 1 1.4275 -7.0944 1.7331 27 1 0.8104 -8.7621 1.6091 28 1 1.3437 -8.2881 3.9470 29 1 2.9814 -7.7547 3.4960 30 1 1.8532 -10.5579 3.0629 31 1 2.9843 -10.0909 4.3552 32 1 4.6375 -9.3821 2.6342 33 1 5.7138 -12.9007 1.8352 34 1 4.1459 -13.3399 3.3988 35 1 2.6376 -10.5641 0.6521 36 1 4.2271 -9.8552 0.2668 37 1 0.5770 -6.8753 -0.0109 38 1 -0.3560 -4.6023 -0.0017 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300009850830.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 22:38:12 Heat of formation + Delta-G solvation = -128.738728 kcal Electronic energy + Delta-G solvation = -25338.624457 eV Core-core repulsion = 21186.327450 eV Total energy + Delta-G solvation = -4152.297007 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 295.133 amu Computer time = 0.98 seconds Orbital eigenvalues (eV) -42.05215 -41.03178 -39.64222 -38.89761 -38.01399 -35.08823 -34.43280 -32.93165 -32.71592 -32.29428 -32.26556 -31.09748 -29.12052 -27.06403 -24.56789 -24.06954 -23.73176 -22.08616 -20.68290 -20.52984 -19.25061 -18.68088 -17.68171 -17.37117 -17.26496 -16.59168 -16.28549 -16.05266 -15.83091 -15.58946 -15.51303 -15.38200 -15.34346 -15.21772 -14.76804 -14.56447 -14.48999 -14.29215 -13.89155 -13.62438 -13.51982 -13.29946 -12.57762 -12.44936 -12.17642 -12.02998 -11.92830 -11.32626 -11.01961 -10.91175 -10.58545 -10.46298 -10.29611 -10.11610 -9.94673 -9.84782 -9.30796 -6.37072 -2.33622 -0.09654 0.24583 1.29592 1.45781 2.18286 2.54077 2.60091 2.76720 2.77874 3.06676 3.21904 3.56337 3.59543 3.65912 3.79254 3.92318 4.02375 4.05825 4.12245 4.25325 4.32932 4.35964 4.38427 4.43938 4.50070 4.51620 4.75913 4.81716 4.91666 5.01248 5.03283 5.05560 5.19118 5.29921 5.57643 5.82377 6.35513 6.58066 6.70005 6.77254 7.74702 8.09944 Molecular weight = 295.13amu Principal moments of inertia in cm(-1) A = 0.032243 B = 0.003081 C = 0.002977 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 868.187838 B = 9085.107861 C = 9402.813262 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.713 6.713 2 C 0.476 3.524 3 O -0.725 6.725 4 C 0.019 3.981 5 O -0.310 6.310 6 C 0.132 3.868 7 C -0.223 4.223 8 C -0.022 4.022 9 C -0.183 4.183 10 C 0.584 3.416 11 O -0.556 6.556 12 N -0.587 5.587 13 C 0.063 3.937 14 C -0.100 4.100 15 C -0.160 4.160 16 C 0.395 3.605 17 O -0.785 6.785 18 O -0.749 6.749 19 C 0.066 3.934 20 C -0.028 4.028 21 C -0.160 4.160 22 H 0.091 0.909 23 H 0.085 0.915 24 H 0.136 0.864 25 H 0.141 0.859 26 H 0.128 0.872 27 H 0.122 0.878 28 H 0.158 0.842 29 H 0.096 0.904 30 H 0.118 0.882 31 H 0.119 0.881 32 H 0.171 0.829 33 H 0.324 0.676 34 H 0.327 0.673 35 H 0.122 0.878 36 H 0.106 0.894 37 H 0.178 0.822 38 H 0.148 0.852 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.750 -23.443 8.065 24.803 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 0.314 3.686 3 O -0.644 6.644 4 C -0.059 4.059 5 O -0.222 6.222 6 C 0.085 3.915 7 C -0.242 4.242 8 C -0.041 4.041 9 C -0.187 4.187 10 C 0.375 3.625 11 O -0.434 6.434 12 N -0.322 5.322 13 C -0.057 4.057 14 C -0.137 4.137 15 C -0.197 4.197 16 C 0.369 3.631 17 O -0.617 6.617 18 O -0.581 6.581 19 C -0.055 4.055 20 C -0.046 4.046 21 C -0.179 4.179 22 H 0.109 0.891 23 H 0.103 0.897 24 H 0.153 0.847 25 H 0.159 0.841 26 H 0.145 0.855 27 H 0.140 0.860 28 H 0.175 0.825 29 H 0.115 0.885 30 H 0.136 0.864 31 H 0.137 0.863 32 H 0.188 0.812 33 H 0.158 0.842 34 H 0.161 0.839 35 H 0.140 0.860 36 H 0.124 0.876 37 H 0.195 0.805 38 H 0.166 0.834 Dipole moment (debyes) X Y Z Total from point charges 0.239 -21.684 7.477 22.938 hybrid contribution 1.440 -1.619 -0.129 2.171 sum 1.679 -23.303 7.348 24.492 Atomic orbital electron populations 1.90623 1.19635 1.91162 1.61527 1.18850 0.86511 0.87427 0.75808 1.90670 1.74451 1.35091 1.64177 1.23663 0.92961 0.86343 1.02889 1.86234 1.36468 1.12575 1.86949 1.20106 0.93302 0.85346 0.92736 1.21354 0.93725 0.99283 1.09817 1.20941 1.00277 0.89935 0.92941 1.19414 0.94761 0.91207 1.13289 1.18462 0.80188 0.84260 0.79637 1.90866 1.33998 1.79680 1.38816 1.48240 1.36587 1.10934 1.36425 1.22910 0.89499 1.06131 0.87156 1.22431 1.04681 0.88427 0.98182 1.23043 0.95894 0.99114 1.01646 1.32903 0.97292 0.34297 0.98585 1.93436 1.67098 1.28109 1.73007 1.93418 1.61469 1.31325 1.71876 1.22104 1.02984 0.86378 0.94048 1.21306 0.92956 0.96809 0.93502 1.20635 1.00714 0.89714 1.06831 0.89083 0.89675 0.84671 0.84112 0.85471 0.86029 0.82457 0.88507 0.86412 0.86290 0.81199 0.84220 0.83914 0.86010 0.87606 0.80464 0.83427 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 -0.71 -50.56 17.40 25.16 0.44 -50.12 16 2 C 0.48 30.46 8.13 71.24 0.58 31.04 16 3 O -0.72 -50.61 18.00 19.03 0.34 -50.27 16 4 C 0.02 0.86 5.29 71.24 0.38 1.23 16 5 O -0.31 -13.35 9.66 -71.34 -0.69 -14.03 16 6 C 0.13 4.04 6.70 22.63 0.15 4.19 16 7 C -0.22 -5.81 9.01 22.33 0.20 -5.61 16 8 C -0.02 -0.46 9.73 22.51 0.22 -0.24 16 9 C -0.18 -3.13 5.00 -20.08 -0.10 -3.23 16 10 C 0.58 9.84 7.22 86.71 0.63 10.46 16 11 O -0.56 -14.66 16.47 -3.97 -0.07 -14.72 16 12 N -0.59 -4.90 2.98 -823.40 -2.45 -7.35 16 13 C 0.06 0.00 5.34 86.22 0.46 0.46 16 14 C -0.10 0.34 6.06 30.53 0.19 0.52 16 15 C -0.16 -0.41 4.65 30.62 0.14 -0.27 16 16 C 0.39 4.02 5.91 30.67 0.18 4.20 16 17 O -0.79 -26.83 17.67 -127.47 -2.25 -29.08 16 18 O -0.75 -21.72 16.79 -127.47 -2.14 -23.86 16 19 C 0.07 0.74 6.29 86.36 0.54 1.28 16 20 C -0.03 -0.39 7.35 22.51 0.17 -0.22 16 21 C -0.16 -3.53 9.97 22.33 0.22 -3.31 16 22 H 0.09 3.65 7.66 -2.39 -0.02 3.63 16 23 H 0.09 3.52 7.64 -2.38 -0.02 3.51 16 24 H 0.14 3.53 6.28 -2.91 -0.02 3.52 16 25 H 0.14 2.60 8.06 -2.91 -0.02 2.57 16 26 H 0.13 0.10 4.57 -2.39 -0.01 0.09 16 27 H 0.12 -0.56 8.14 -2.39 -0.02 -0.58 16 28 H 0.16 -1.30 8.14 -2.39 -0.02 -1.32 16 29 H 0.10 -0.36 8.14 -2.39 -0.02 -0.38 16 30 H 0.12 0.36 8.14 -2.39 -0.02 0.34 16 31 H 0.12 0.44 8.13 -2.39 -0.02 0.42 16 32 H 0.17 0.94 8.14 -2.39 -0.02 0.92 16 33 H 0.32 10.06 8.90 -74.05 -0.66 9.40 16 34 H 0.33 8.93 8.90 -74.05 -0.66 8.27 16 35 H 0.12 1.12 8.14 -2.39 -0.02 1.10 16 36 H 0.11 1.93 7.02 -2.38 -0.02 1.92 16 37 H 0.18 0.97 7.08 -2.91 -0.02 0.95 16 38 H 0.15 3.03 8.06 -2.91 -0.02 3.01 16 Total: -1.00 -107.12 326.77 -4.47 -111.59 By element: Atomic # 1 Polarization: 38.95 SS G_CDS: -1.60 Total: 37.35 kcal Atomic # 6 Polarization: 36.55 SS G_CDS: 3.95 Total: 40.50 kcal Atomic # 7 Polarization: -4.90 SS G_CDS: -2.45 Total: -7.35 kcal Atomic # 8 Polarization: -177.72 SS G_CDS: -4.37 Total: -182.09 kcal Total: -107.12 -4.47 -111.59 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. REAL300009850830.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 -17.153 kcal (2) G-P(sol) polarization free energy of solvation -107.116 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -124.269 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.470 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -111.586 kcal (6) G-S(sol) free energy of system = (1) + (5) -128.739 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.98 seconds