Wall clock time and date at job start Mon Jan 13 2020 18:26:36 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 1.53008 * 1 3 3 C 1.52994 * 109.47139 * 2 1 4 4 C 1.52999 * 109.47115 * 120.00791 * 2 1 3 5 5 C 1.52991 * 109.47678 * 64.99458 * 4 2 1 6 6 N 1.46505 * 109.46963 * 65.00162 * 5 4 2 7 7 C 1.34777 * 119.99944 * 205.00103 * 6 5 4 8 8 O 1.21522 * 119.99979 * 0.02562 * 7 6 5 9 9 C 1.48095 * 119.99884 * 180.02562 * 7 6 5 10 10 C 1.39530 * 120.02231 * 180.02562 * 9 7 6 11 11 C 1.37883 * 119.97620 * 180.02562 * 10 9 7 12 12 C 1.39337 * 120.02025 * 0.02562 * 11 10 9 13 Xx 1.57007 * 119.97394 * 179.97438 * 12 11 10 14 13 O 1.41999 * 120.00120 * 0.02562 * 13 12 11 15 14 O 1.42000 * 119.99657 * 180.02562 * 13 12 11 16 15 C 1.39336 * 120.04931 * 0.24113 * 12 11 10 17 16 C 1.37880 * 120.02237 * 359.48124 * 16 12 11 18 17 C 1.50702 * 109.47249 * 184.99827 * 5 4 2 19 18 N 1.32094 * 126.53666 * 284.69175 * 18 5 4 20 19 N 1.28940 * 107.64102 * 179.87178 * 19 18 5 21 20 N 1.28788 * 108.89421 * 0.39778 * 20 19 18 22 21 N 1.28940 * 108.89110 * 359.75038 * 21 20 19 23 22 H 1.08994 * 109.47112 * 59.99933 * 1 2 3 24 23 H 1.08999 * 109.46667 * 179.97438 * 1 2 3 25 24 H 1.08993 * 109.46727 * 300.00007 * 1 2 3 26 25 H 1.09002 * 109.46806 * 240.00000 * 2 1 3 27 26 H 1.08997 * 109.47301 * 179.97438 * 3 2 1 28 27 H 1.09003 * 109.47210 * 300.00176 * 3 2 1 29 28 H 1.09002 * 109.47272 * 60.00285 * 3 2 1 30 29 H 1.09007 * 109.46498 * 304.99378 * 4 2 1 31 30 H 1.09000 * 109.47037 * 185.00056 * 4 2 1 32 31 H 1.08997 * 109.47462 * 305.00596 * 5 4 2 33 32 H 0.97005 * 119.99835 * 25.00257 * 6 5 4 34 33 H 1.08000 * 120.01333 * 0.04141 * 10 9 7 35 34 H 1.07993 * 119.99173 * 180.02562 * 11 10 9 36 35 H 0.96692 * 114.00189 * 180.02562 * 14 13 12 37 36 H 0.96708 * 113.99780 * 179.97438 * 15 13 12 38 37 H 1.08004 * 119.99141 * 179.73885 * 16 12 11 39 38 H 1.07996 * 120.01150 * 180.25830 * 17 16 12 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 2.0401 1.4424 0.0000 4 6 2.0401 -0.7214 1.2491 5 6 1.6353 -2.1955 1.1878 6 7 2.3147 -2.8421 0.0624 7 6 1.7789 -3.9395 -0.5078 8 8 0.7320 -4.3923 -0.0888 9 6 2.4661 -4.5934 -1.6451 10 6 1.9115 -5.7292 -2.2362 11 6 2.5523 -6.3376 -3.2947 12 6 3.7535 -5.8188 -3.7737 13 8 3.9176 -7.6683 -5.5802 14 8 5.7071 -5.9848 -5.4669 15 6 4.3110 -4.6879 -3.1806 16 6 3.6689 -4.0746 -2.1258 17 6 2.0295 -2.8786 2.4721 18 7 3.2495 -3.2371 2.8297 19 7 3.1699 -3.7867 3.9934 20 7 1.9382 -3.7901 4.3697 21 7 1.2199 -3.2380 3.4522 22 1 -0.3633 0.5138 -0.8899 23 1 -0.3632 -1.0277 -0.0005 24 1 -0.3632 0.5138 0.8899 25 1 1.8934 -0.5139 -0.8900 26 1 3.1300 1.4425 0.0005 27 1 1.6767 1.9563 -0.8900 28 1 1.6768 1.9563 0.8900 29 1 1.6054 -0.2618 2.1369 30 1 3.1264 -0.6445 1.2950 31 1 0.5564 -2.2708 1.0526 32 1 3.1503 -2.4804 -0.2723 33 1 0.9806 -6.1315 -1.8649 34 1 2.1232 -7.2164 -3.7526 35 1 4.4379 -8.0244 -6.3133 36 1 6.0804 -6.4793 -6.2094 37 1 5.2443 -4.2891 -3.5500 38 1 4.0990 -3.1957 -1.6689 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 REAL300019719058.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 18:26:36 Heat of formation + Delta-G solvation = 102.186589 kcal Electronic energy + Delta-G solvation = -24834.759946 eV Core-core repulsion = 20947.518166 eV Total energy + Delta-G solvation = -3887.241780 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 = 0.81 seconds Orbital eigenvalues (eV) -43.35384 -41.73881 -39.98391 -38.16731 -35.43903 -33.33820 -33.16675 -32.84699 -32.78400 -32.58506 -31.68806 -29.51377 -27.96402 -25.54292 -24.63169 -24.13112 -22.96571 -22.02848 -21.36513 -20.80246 -19.48212 -17.58073 -16.91168 -16.61986 -16.42653 -16.31679 -16.08535 -15.78087 -15.65086 -15.57484 -15.31513 -14.99886 -14.79834 -14.65070 -14.42750 -14.09632 -13.51006 -13.28831 -12.98547 -12.82612 -12.60229 -12.33368 -11.75336 -11.58106 -11.50994 -11.36768 -11.34841 -11.29474 -11.25992 -10.92903 -10.83206 -10.65118 -10.64237 -10.31132 -10.22167 -9.89562 -6.60099 -3.04565 -1.08455 -0.45949 1.26916 1.72758 2.18276 2.21871 2.31014 2.75215 3.05285 3.17343 3.38269 3.45199 3.55900 3.89199 4.00423 4.11439 4.15574 4.26722 4.32176 4.40002 4.48987 4.50679 4.72196 4.77559 4.81427 4.85265 4.91502 5.02765 5.08864 5.15074 5.16909 5.33966 5.44027 5.54638 5.58202 5.66522 5.95223 6.33419 6.36962 6.39761 6.58095 7.03103 9.06245 Molecular weight = 291.15amu Principal moments of inertia in cm(-1) A = 0.014684 B = 0.004505 C = 0.003922 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1906.382635 B = 6214.356355 C = 7137.132694 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.153 4.153 2 C -0.086 4.086 3 C -0.143 4.143 4 C -0.104 4.104 5 C 0.266 3.734 6 N -0.685 5.685 7 C 0.558 3.442 8 O -0.561 6.561 9 C -0.115 4.115 10 C -0.005 4.005 11 C -0.102 4.102 12 C 0.346 3.654 13 O -0.737 6.737 14 O -0.725 6.725 15 C -0.095 4.095 16 C -0.012 4.012 17 C 0.055 3.945 18 N -0.384 5.384 19 N -0.223 5.223 20 N -0.225 5.225 21 N -0.408 5.408 22 H 0.072 0.928 23 H 0.041 0.959 24 H 0.048 0.952 25 H 0.091 0.909 26 H 0.063 0.937 27 H 0.070 0.930 28 H 0.047 0.953 29 H 0.060 0.940 30 H 0.079 0.921 31 H 0.091 0.909 32 H 0.418 0.582 33 H 0.189 0.811 34 H 0.189 0.811 35 H 0.335 0.665 36 H 0.337 0.663 37 H 0.199 0.801 38 H 0.210 0.790 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.134 8.534 -16.298 18.398 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 -0.210 4.210 2 C -0.104 4.104 3 C -0.201 4.201 4 C -0.143 4.143 5 C 0.158 3.842 6 N -0.338 5.338 7 C 0.344 3.656 8 O -0.440 6.440 9 C -0.118 4.118 10 C -0.023 4.023 11 C -0.119 4.119 12 C 0.339 3.661 13 O -0.568 6.568 14 O -0.557 6.557 15 C -0.112 4.112 16 C -0.029 4.029 17 C -0.229 4.229 18 N -0.248 5.248 19 N -0.215 5.215 20 N -0.217 5.217 21 N -0.272 5.272 22 H 0.091 0.909 23 H 0.060 0.940 24 H 0.068 0.932 25 H 0.109 0.891 26 H 0.082 0.918 27 H 0.089 0.911 28 H 0.066 0.934 29 H 0.078 0.922 30 H 0.097 0.903 31 H 0.109 0.891 32 H 0.257 0.743 33 H 0.206 0.794 34 H 0.206 0.794 35 H 0.170 0.830 36 H 0.172 0.828 37 H 0.216 0.784 38 H 0.227 0.773 Dipole moment (debyes) X Y Z Total from point charges -1.030 8.412 -13.844 16.232 hybrid contribution 1.183 -1.139 -2.035 2.615 sum 0.152 7.273 -15.879 17.466 Atomic orbital electron populations 1.21925 0.95563 1.01245 1.02262 1.21105 0.95747 0.96871 0.96694 1.21811 1.01479 0.94619 1.02164 1.21840 1.02202 0.90446 0.99831 1.18784 0.96983 0.90969 0.77467 1.45649 1.27224 1.28453 1.32438 1.18287 0.84521 0.80335 0.82440 1.90850 1.24814 1.63786 1.64574 1.20431 0.96909 0.97587 0.96893 1.21429 0.99763 0.91976 0.89105 1.21687 0.91028 1.03896 0.95280 1.28924 0.85077 0.87389 0.64727 1.93451 1.49722 1.58583 1.55042 1.93437 1.52775 1.54678 1.54787 1.21812 1.04389 0.91377 0.93638 1.21740 0.91247 0.99534 0.90406 1.26465 0.88349 1.07540 1.00583 1.74455 1.24118 1.17859 1.08405 1.77886 1.15246 1.20738 1.07596 1.77934 0.98734 1.20824 1.24217 1.74588 1.32281 1.17884 1.02445 0.90866 0.94015 0.93243 0.89094 0.91794 0.91086 0.93425 0.92174 0.90269 0.89145 0.74333 0.79407 0.79407 0.82961 0.82766 0.78431 0.77341 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 -0.15 -3.04 8.95 71.98 0.64 -2.39 16 2 C -0.09 -1.56 2.86 -10.79 -0.03 -1.59 16 3 C -0.14 -2.12 9.19 71.98 0.66 -1.46 16 4 C -0.10 -2.79 4.20 30.59 0.13 -2.66 16 5 C 0.27 9.24 2.38 44.24 0.11 9.35 16 6 N -0.69 -17.75 4.38 -448.74 -1.97 -19.71 16 7 C 0.56 15.25 7.74 86.86 0.67 15.92 16 8 O -0.56 -21.05 16.00 -3.78 -0.06 -21.11 16 9 C -0.11 -2.00 5.88 -20.04 -0.12 -2.12 16 10 C 0.00 -0.07 9.58 22.50 0.22 0.14 16 11 C -0.10 -1.62 9.74 22.45 0.22 -1.41 16 12 C 0.35 6.81 9.79 22.80 0.22 7.03 16 13 O -0.74 -25.88 17.23 -127.47 -2.20 -28.07 16 14 O -0.73 -24.51 17.23 -127.47 -2.20 -26.71 16 15 C -0.10 -1.22 9.74 22.45 0.22 -1.00 16 16 C -0.01 -0.12 9.53 22.50 0.21 0.09 16 17 C 0.05 2.74 7.16 138.59 0.99 3.73 16 18 N -0.38 -20.71 12.43 -51.29 -0.64 -21.35 16 19 N -0.22 -13.55 13.47 37.02 0.50 -13.05 16 20 N -0.23 -14.10 13.47 37.02 0.50 -13.60 16 21 N -0.41 -23.96 12.43 -51.29 -0.64 -24.60 16 22 H 0.07 1.14 8.14 -2.39 -0.02 1.12 16 23 H 0.04 0.98 6.46 -2.39 -0.02 0.97 16 24 H 0.05 1.04 8.14 -2.39 -0.02 1.02 16 25 H 0.09 1.29 7.62 -2.39 -0.02 1.27 16 26 H 0.06 0.85 8.14 -2.39 -0.02 0.83 16 27 H 0.07 0.83 8.14 -2.39 -0.02 0.81 16 28 H 0.05 0.78 8.14 -2.39 -0.02 0.76 16 29 H 0.06 1.87 8.14 -2.38 -0.02 1.85 16 30 H 0.08 2.03 8.14 -2.39 -0.02 2.01 16 31 H 0.09 3.42 5.78 -2.39 -0.01 3.40 16 32 H 0.42 7.13 6.63 -92.70 -0.61 6.52 16 33 H 0.19 2.86 7.64 -2.91 -0.02 2.84 16 34 H 0.19 2.89 7.75 -2.91 -0.02 2.87 16 35 H 0.34 10.18 8.90 -74.06 -0.66 9.52 16 36 H 0.34 9.89 8.90 -74.05 -0.66 9.23 16 37 H 0.20 2.15 7.75 -2.91 -0.02 2.12 16 38 H 0.21 0.72 6.39 -2.91 -0.02 0.70 16 Total: -1.00 -91.95 334.20 -4.75 -96.70 By element: Atomic # 1 Polarization: 50.05 SS G_CDS: -2.20 Total: 47.85 kcal Atomic # 6 Polarization: 19.50 SS G_CDS: 4.15 Total: 23.65 kcal Atomic # 7 Polarization: -90.07 SS G_CDS: -2.24 Total: -92.31 kcal Atomic # 8 Polarization: -71.43 SS G_CDS: -4.45 Total: -75.88 kcal Total: -91.95 -4.75 -96.70 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. REAL300019719058.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 198.889 kcal (2) G-P(sol) polarization free energy of solvation -91.948 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 106.941 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.754 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -96.702 kcal (6) G-S(sol) free energy of system = (1) + (5) 102.187 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.81 seconds