Wall clock time and date at job start Fri Jan 17 2020 01:24:41 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 1.21920 * 1 3 3 O 1.21918 * 120.00385 * 2 1 4 4 C 1.50698 * 119.99852 * 180.02562 * 2 1 3 5 5 C 1.50699 * 112.85128 * 9.66303 * 4 2 1 6 6 C 1.38265 * 119.96840 * 283.16079 * 5 4 2 7 7 C 1.38304 * 120.15452 * 180.27721 * 6 5 4 8 8 C 1.38087 * 120.07257 * 359.69690 * 7 6 5 9 9 C 1.38935 * 119.92505 * 0.02562 * 8 7 6 10 10 N 1.39674 * 120.07608 * 180.02562 * 9 8 7 11 11 C 1.46501 * 119.99828 * 359.97438 * 10 9 8 12 12 C 1.50696 * 109.47176 * 179.97438 * 11 10 9 13 13 C 1.38365 * 119.87835 * 269.72758 * 12 11 10 14 14 C 1.37985 * 120.11889 * 179.76499 * 13 12 11 15 15 C 1.39388 * 119.87832 * 0.52848 * 14 13 12 16 Xx 1.56996 * 120.12085 * 179.70189 * 15 14 13 17 16 O 1.42003 * 119.99750 * 180.02562 * 16 15 14 18 17 O 1.42001 * 119.99836 * 0.02562 * 16 15 14 19 18 C 1.39389 * 119.75591 * 359.72099 * 15 14 13 20 19 C 1.37981 * 119.87728 * 0.02562 * 19 15 14 21 20 C 1.38121 * 119.96170 * 102.87851 * 5 4 2 22 21 C 1.53776 * 113.69440 * 140.93521 * 4 2 1 23 22 C 1.53782 * 87.08068 * 89.12580 * 22 4 2 24 23 C 1.53773 * 87.08313 * 25.43603 * 23 22 4 25 24 H 1.08002 * 119.92189 * 359.97438 * 6 5 4 26 25 H 1.08001 * 119.96469 * 179.72348 * 7 6 5 27 26 H 1.07996 * 120.03927 * 180.02562 * 8 7 6 28 27 H 0.96996 * 119.99712 * 179.97438 * 10 9 8 29 28 H 1.08997 * 109.47144 * 299.99886 * 11 10 9 30 29 H 1.08996 * 109.47299 * 59.99702 * 11 10 9 31 30 H 1.07997 * 119.94292 * 0.02562 * 13 12 11 32 31 H 1.08002 * 120.05588 * 180.22973 * 14 13 12 33 32 H 0.96700 * 113.99368 * 179.97438 * 17 16 15 34 33 H 0.96701 * 113.99323 * 179.97438 * 18 16 15 35 34 H 1.07996 * 120.06167 * 180.02562 * 19 15 14 36 35 H 1.08004 * 119.93417 * 179.97438 * 20 19 15 37 36 H 1.08004 * 120.03794 * 0.03106 * 21 5 4 38 37 H 1.09000 * 113.62182 * 203.67183 * 22 4 2 39 38 H 1.09000 * 113.61255 * 334.58020 * 22 4 2 40 39 H 1.09007 * 113.61693 * 270.88473 * 23 22 4 41 40 H 1.09003 * 113.61256 * 139.98556 * 23 22 4 42 41 H 1.09003 * 113.61644 * 220.02217 * 24 23 22 43 42 H 1.09000 * 113.61832 * 89.11421 * 24 23 22 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 1.0558 0.0000 4 6 1.9727 -1.3051 -0.0006 5 6 1.0796 -2.4963 -0.2342 6 6 0.2847 -2.9752 0.7907 7 6 -0.5320 -4.0717 0.5823 8 6 -0.5607 -4.6881 -0.6530 9 6 0.2324 -4.2061 -1.6869 10 7 0.2054 -4.8269 -2.9378 11 6 -0.6595 -5.9881 -3.1606 12 6 -0.5040 -6.4649 -4.5817 13 6 -1.3266 -5.9588 -5.5725 14 6 -1.1853 -6.3883 -6.8761 15 6 -0.2191 -7.3420 -7.1922 16 8 0.9266 -8.8119 -8.9913 17 8 -0.8973 -7.3181 -9.6922 18 6 0.6033 -7.8523 -6.1891 19 6 0.4568 -7.4118 -4.8897 20 6 1.0518 -3.1050 -1.4738 21 6 3.2285 -1.2932 -0.8880 22 6 3.9982 -0.7883 0.3438 23 6 2.9188 -1.4707 1.2004 24 1 0.3053 -2.4949 1.7579 25 1 -1.1483 -4.4459 1.3863 26 1 -1.1990 -5.5441 -0.8154 27 1 0.7593 -4.4891 -3.6588 28 1 -0.3777 -6.7879 -2.4758 29 1 -1.6977 -5.7072 -2.9836 30 1 -2.0778 -5.2231 -5.3258 31 1 -1.8254 -5.9897 -7.6493 32 1 0.9500 -9.0558 -9.9268 33 1 -0.7234 -7.6842 -10.5701 34 1 1.3538 -8.5910 -6.4285 35 1 1.0933 -7.8068 -4.1117 36 1 1.6699 -2.7280 -2.2752 37 1 3.5379 -2.2842 -1.2202 38 1 3.1818 -0.5686 -1.7009 39 1 4.0082 0.2977 0.4376 40 1 4.9876 -1.2326 0.4528 41 1 2.6220 -0.8894 2.0734 42 1 3.1434 -2.5103 1.4392 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300018654522.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:24:41 Heat of formation + Delta-G solvation = 35.249854 kcal Electronic energy + Delta-G solvation = -26567.385555 eV Core-core repulsion = 22519.347970 eV Total energy + Delta-G solvation = -4048.037585 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 313.150 amu Computer time = 1.52 seconds Orbital eigenvalues (eV) -42.08907 -41.11973 -40.28060 -38.09016 -37.35588 -34.93542 -33.49193 -32.69458 -32.53204 -31.14530 -30.61214 -30.50623 -27.52231 -26.94570 -26.48191 -24.12675 -23.93487 -23.08035 -22.28359 -22.07612 -19.51566 -18.77393 -18.17786 -17.45446 -16.96024 -16.91509 -16.75494 -16.37786 -16.13669 -15.90027 -15.56297 -15.41966 -15.12811 -14.98850 -14.95404 -14.76930 -14.35234 -14.12103 -13.74783 -13.44393 -13.39828 -13.24269 -13.15388 -12.86270 -12.62060 -12.56420 -12.03288 -11.53741 -11.25669 -11.22573 -10.63536 -10.59364 -10.41994 -10.29690 -10.24178 -9.40144 -9.31154 -9.27171 -9.19996 -8.47556 -6.40217 -1.97847 -0.65458 -0.23545 -0.01262 0.08525 1.19080 2.13275 2.25723 2.83524 2.90923 3.07212 3.15668 3.29415 3.34263 3.58919 3.60899 3.67899 3.69025 3.79214 3.89131 3.91847 3.98737 4.00616 4.17013 4.24173 4.32359 4.42873 4.57936 4.63313 4.63578 4.65417 4.69129 4.76322 4.78021 4.82584 4.85589 5.00285 5.03011 5.08067 5.13658 5.24570 5.26283 5.31539 5.39463 5.48112 5.63616 7.55363 7.66369 8.05088 8.33374 Molecular weight = 313.15amu Principal moments of inertia in cm(-1) A = 0.019352 B = 0.002626 C = 0.002540 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1446.505499 B =10661.040727 C =11021.794862 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.725 6.725 2 C 0.494 3.506 3 O -0.728 6.728 4 C -0.127 4.127 5 C -0.030 4.030 6 C 0.012 3.988 7 C -0.090 4.090 8 C -0.074 4.074 9 C 0.248 3.752 10 N -0.506 5.506 11 C 0.124 3.876 12 C -0.110 4.110 13 C -0.020 4.020 14 C -0.139 4.139 15 C 0.312 3.688 16 O -1.094 7.094 17 O -1.096 7.096 18 C -0.136 4.136 19 C -0.013 4.013 20 C -0.120 4.120 21 C -0.110 4.110 22 C -0.139 4.139 23 C -0.105 4.105 24 H 0.136 0.864 25 H 0.193 0.807 26 H 0.220 0.780 27 H 0.438 0.562 28 H 0.189 0.811 29 H 0.178 0.822 30 H 0.215 0.785 31 H 0.136 0.864 32 H 0.234 0.766 33 H 0.233 0.767 34 H 0.141 0.859 35 H 0.225 0.775 36 H 0.155 0.845 37 H 0.125 0.875 38 H 0.040 0.960 39 H 0.050 0.950 40 H 0.094 0.906 41 H 0.043 0.957 42 H 0.124 0.876 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.900 -4.476 35.349 35.682 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 -0.643 6.643 2 C 0.332 3.668 3 O -0.645 6.645 4 C -0.129 4.129 5 C -0.032 4.032 6 C -0.006 4.006 7 C -0.109 4.109 8 C -0.091 4.091 9 C 0.123 3.877 10 N -0.128 5.128 11 C 0.005 3.995 12 C -0.110 4.110 13 C -0.037 4.037 14 C -0.157 4.157 15 C 0.303 3.697 16 O -0.916 6.916 17 O -0.918 6.918 18 C -0.154 4.154 19 C -0.031 4.031 20 C -0.139 4.139 21 C -0.148 4.148 22 C -0.177 4.177 23 C -0.142 4.142 24 H 0.154 0.846 25 H 0.210 0.790 26 H 0.237 0.763 27 H 0.279 0.721 28 H 0.206 0.794 29 H 0.195 0.805 30 H 0.232 0.768 31 H 0.154 0.846 32 H 0.060 0.940 33 H 0.060 0.940 34 H 0.158 0.842 35 H 0.242 0.758 36 H 0.173 0.827 37 H 0.143 0.857 38 H 0.059 0.941 39 H 0.069 0.931 40 H 0.112 0.888 41 H 0.062 0.938 42 H 0.142 0.858 Dipole moment (debyes) X Y Z Total from point charges -2.386 -3.808 36.732 37.006 hybrid contribution 0.909 0.171 -4.125 4.228 sum -1.477 -3.638 32.606 32.842 Atomic orbital electron populations 1.90603 1.19281 1.91265 1.63134 1.18554 0.85794 0.87298 0.75174 1.90649 1.74326 1.36576 1.62940 1.22083 0.94775 0.94696 1.01353 1.19746 0.95790 0.93480 0.94218 1.22411 0.87293 0.91514 0.99419 1.21934 0.96679 0.92721 0.99561 1.22243 0.95993 1.01092 0.89821 1.18602 0.92855 0.90234 0.86014 1.47177 1.32209 1.23285 1.10144 1.21978 0.98609 0.87865 0.91081 1.20229 0.96239 0.97996 0.96580 1.21695 0.99661 0.98159 0.84203 1.21875 0.97981 0.96116 0.99722 1.28797 0.99791 0.95373 0.45766 1.93330 1.92279 1.88724 1.17259 1.93341 1.90111 1.83146 1.25197 1.21925 1.00582 1.02940 0.89919 1.21740 0.97457 0.94188 0.89677 1.21396 0.99625 0.94861 0.97971 1.22851 0.93520 1.02121 0.96258 1.22693 0.98351 1.00061 0.96559 1.22809 0.94588 1.02092 0.94693 0.84597 0.78956 0.76296 0.72057 0.79416 0.80487 0.76785 0.84613 0.93986 0.94004 0.84152 0.75850 0.82691 0.85688 0.94106 0.93085 0.88771 0.93778 0.85765 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 -0.72 -37.28 17.01 19.05 0.32 -36.96 16 2 C 0.49 22.82 7.24 71.24 0.52 23.33 16 3 O -0.73 -41.14 16.16 19.06 0.31 -40.83 16 4 C -0.13 -3.24 1.05 -53.15 -0.06 -3.29 16 5 C -0.03 -0.37 4.32 -19.89 -0.09 -0.45 16 6 C 0.01 0.07 9.16 22.29 0.20 0.28 16 7 C -0.09 0.64 10.04 22.25 0.22 0.86 16 8 C -0.07 1.06 9.31 22.40 0.21 1.27 16 9 C 0.25 -2.51 6.65 38.22 0.25 -2.25 16 10 N -0.51 7.98 5.73 -343.14 -1.96 6.02 16 11 C 0.12 -2.46 5.03 85.63 0.43 -2.03 16 12 C -0.11 0.57 5.25 -19.80 -0.10 0.47 16 13 C -0.02 -0.08 9.68 22.24 0.22 0.13 16 14 C -0.14 -3.85 9.75 22.49 0.22 -3.63 16 15 C 0.31 13.45 9.79 22.82 0.22 13.67 16 16 O -1.09 -94.02 17.25 -127.47 -2.20 -96.22 16 17 O -1.10 -95.00 17.25 -127.47 -2.20 -97.20 16 18 C -0.14 -3.56 9.75 22.49 0.22 -3.34 16 19 C -0.01 -0.03 9.68 22.24 0.22 0.19 16 20 C -0.12 -0.23 8.87 22.40 0.20 -0.03 16 21 C -0.11 -2.35 6.04 31.12 0.19 -2.16 16 22 C -0.14 -3.32 7.63 31.12 0.24 -3.08 16 23 C -0.10 -2.17 6.87 31.12 0.21 -1.95 16 24 H 0.14 1.22 8.03 -2.91 -0.02 1.20 16 25 H 0.19 -2.58 8.06 -2.91 -0.02 -2.61 16 26 H 0.22 -5.69 6.74 -2.91 -0.02 -5.71 16 27 H 0.44 -6.45 8.48 -92.71 -0.79 -7.24 16 28 H 0.19 -5.32 7.89 -2.39 -0.02 -5.34 16 29 H 0.18 -4.60 7.89 -2.39 -0.02 -4.62 16 30 H 0.22 -1.35 8.06 -2.91 -0.02 -1.37 16 31 H 0.14 4.91 7.77 -2.91 -0.02 4.88 16 32 H 0.23 20.73 8.90 -74.06 -0.66 20.07 16 33 H 0.23 20.85 8.90 -74.06 -0.66 20.19 16 34 H 0.14 4.75 7.77 -2.91 -0.02 4.73 16 35 H 0.22 -2.27 8.06 -2.91 -0.02 -2.30 16 36 H 0.16 0.25 7.02 -2.91 -0.02 0.23 16 37 H 0.13 1.27 7.44 -2.39 -0.02 1.25 16 38 H 0.04 1.13 8.10 -2.39 -0.02 1.11 16 39 H 0.05 1.73 7.03 -2.38 -0.02 1.71 16 40 H 0.09 1.54 8.14 -2.39 -0.02 1.52 16 41 H 0.04 1.13 8.09 -2.39 -0.02 1.11 16 42 H 0.12 1.29 8.09 -2.39 -0.02 1.27 16 Total: -1.00 -212.50 360.00 -4.64 -217.14 By element: Atomic # 1 Polarization: 32.52 SS G_CDS: -2.43 Total: 30.09 kcal Atomic # 6 Polarization: 14.44 SS G_CDS: 3.52 Total: 17.96 kcal Atomic # 7 Polarization: 7.98 SS G_CDS: -1.96 Total: 6.02 kcal Atomic # 8 Polarization: -267.44 SS G_CDS: -3.76 Total: -271.21 kcal Total: -212.50 -4.64 -217.14 kcal The number of atoms in the molecule is 42 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. REAL300018654522.mol2 43 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 252.390 kcal (2) G-P(sol) polarization free energy of solvation -212.500 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 39.890 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.640 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -217.140 kcal (6) G-S(sol) free energy of system = (1) + (5) 35.250 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.52 seconds