Wall clock time and date at job start Thu Jan 16 2020 23:24:39 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= 0 * 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 1.50695 * 1 3 3 C 1.38213 * 120.00147 * 2 1 4 4 C 1.38256 * 120.00290 * 179.72280 * 3 2 1 5 5 C 1.38226 * 119.99520 * 0.50945 * 4 3 2 6 6 C 1.50701 * 119.99768 * 179.76752 * 5 4 3 7 7 N 1.46905 * 109.46946 * 319.72469 * 6 5 4 8 8 H 1.00904 * 109.47047 * 65.00387 * 7 6 5 9 9 H 1.00897 * 109.47196 * 305.00176 * 7 6 5 10 10 C 1.46902 * 109.47071 * 185.00108 * 7 6 5 11 11 C 1.50696 * 109.47055 * 179.97438 * 10 7 6 12 12 C 1.38372 * 119.87624 * 90.00103 * 11 10 7 13 13 C 1.37974 * 120.12217 * 179.97438 * 12 11 10 14 14 C 1.39386 * 119.87591 * 0.02562 * 13 12 11 15 Xx 1.57007 * 120.11998 * 179.97438 * 14 13 12 16 15 O 1.41999 * 120.00120 * 0.02562 * 15 14 13 17 16 O 1.42000 * 119.99657 * 179.97438 * 15 14 13 18 17 C 1.39393 * 119.76082 * 0.25305 * 14 13 12 19 18 C 1.37971 * 119.86936 * 359.51307 * 18 14 13 20 19 C 1.50693 * 109.47231 * 79.72279 * 6 5 4 21 20 O 1.21924 * 120.00532 * 270.00085 * 20 6 5 22 21 O 1.21933 * 119.99613 * 90.00341 * 20 6 5 23 22 C 1.38256 * 119.99958 * 359.49353 * 5 4 3 24 23 C 1.38216 * 120.00079 * 0.25190 * 23 5 4 25 24 C 1.50697 * 119.99916 * 180.02562 * 24 23 5 26 25 H 1.08995 * 109.47258 * 270.01918 * 1 2 3 27 26 H 1.09005 * 109.46872 * 30.02399 * 1 2 3 28 27 H 1.08996 * 109.47108 * 150.01739 * 1 2 3 29 28 H 1.08002 * 119.99624 * 0.02562 * 3 2 1 30 29 H 1.07997 * 120.00753 * 180.28096 * 4 3 2 31 30 H 1.08991 * 109.46843 * 199.73081 * 6 5 4 32 31 H 1.09000 * 109.46885 * 60.00194 * 10 7 6 33 32 H 1.08999 * 109.46920 * 300.00556 * 10 7 6 34 33 H 1.07999 * 119.94101 * 0.02562 * 12 11 10 35 34 H 1.08002 * 120.06104 * 179.97438 * 13 12 11 36 35 H 0.96692 * 114.00189 * 180.02562 * 16 15 14 37 36 H 0.96708 * 113.99780 * 179.97438 * 17 15 14 38 37 H 1.07997 * 120.06280 * 179.74775 * 18 14 13 39 38 H 1.08011 * 119.93633 * 180.23315 * 19 18 14 40 39 H 1.08003 * 119.99703 * 180.27497 * 23 5 4 41 40 H 1.09000 * 109.46856 * 90.00135 * 25 24 23 42 41 H 1.08998 * 109.47264 * 210.00085 * 25 24 23 43 42 H 1.09000 * 109.47087 * 330.00127 * 25 24 23 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 1.5069 0.0000 0.0000 3 6 2.1980 1.1969 0.0000 4 6 3.5806 1.1970 0.0058 5 6 4.2717 -0.0001 0.0009 6 6 5.7787 -0.0001 0.0020 7 7 6.2689 1.0606 -0.8884 8 1 6.0018 1.9605 -0.5183 9 1 5.8672 0.9416 -1.8063 10 6 7.7330 0.9843 -0.9810 11 6 8.2359 2.0720 -1.8948 12 6 8.5639 3.3118 -1.3753 13 6 9.0252 4.3112 -2.2073 14 6 9.1602 4.0701 -3.5735 15 8 10.0219 6.4765 -3.9951 16 8 9.8210 4.9547 -5.9169 17 6 8.8228 2.8211 -4.0923 18 6 8.3670 1.8276 -3.2504 19 6 6.2801 0.2472 1.4013 20 8 6.4831 1.3869 1.7838 21 8 6.4828 -0.6927 2.1512 22 6 3.5804 -1.1974 0.0009 23 6 2.1982 -1.1974 0.0004 24 6 1.4447 -2.5025 0.0009 25 1 -0.3633 0.0003 1.0276 26 1 -0.3633 0.8898 -0.5142 27 1 -0.3633 -0.8901 -0.5135 28 1 1.6580 2.1322 0.0004 29 1 4.1207 2.1322 0.0104 30 1 6.1422 -0.9658 -0.3490 31 1 8.0216 0.0122 -1.3807 32 1 8.1670 1.1128 0.0106 33 1 8.4593 3.4974 -0.3165 34 1 9.2805 5.2787 -1.8008 35 1 10.3341 7.1082 -4.6572 36 1 10.1498 5.7116 -6.4211 37 1 8.9215 2.6303 -5.1507 38 1 8.1088 0.8582 -3.6507 39 1 4.1204 -2.1327 0.0016 40 1 1.2627 -2.8165 1.0287 41 1 0.4925 -2.3725 -0.5133 42 1 2.0340 -3.2624 -0.5122 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018078869.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:24:39 Heat of formation + Delta-G solvation = 80.798878 kcal Electronic energy + Delta-G solvation = -25904.299981 eV Core-core repulsion = 21972.807952 eV Total energy + Delta-G solvation = -3931.492030 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 302.158 amu Computer time = 1.01 seconds Orbital eigenvalues (eV) -42.63379 -41.03805 -40.03247 -38.71570 -35.23572 -35.01960 -33.34001 -33.21683 -32.97517 -32.87873 -32.61276 -29.83618 -28.20459 -26.90034 -26.33795 -24.45668 -23.26562 -22.84656 -21.96013 -20.78190 -19.56926 -18.88638 -17.76388 -17.14585 -17.03341 -16.65899 -16.48363 -16.26994 -16.14523 -15.86084 -15.71981 -15.37750 -15.32943 -15.17250 -15.01824 -14.87875 -14.54854 -14.13463 -13.77118 -13.64777 -13.62074 -13.54003 -13.25362 -12.85212 -12.77957 -12.70530 -11.98704 -11.89958 -11.40486 -11.29622 -10.95570 -10.81635 -10.61245 -10.44440 -10.31876 -10.29201 -9.74100 -9.35898 -6.67138 -2.94014 -0.98906 -0.45723 0.08472 0.35439 1.01460 1.81918 2.39001 2.54341 2.70527 2.72447 2.97469 3.04820 3.16193 3.24862 3.35562 3.48173 3.74573 3.80891 3.87852 3.95211 3.99024 4.12299 4.18586 4.26611 4.27014 4.35051 4.42573 4.46096 4.51873 4.60774 4.64987 4.67409 4.77637 4.81032 4.81943 4.91939 4.97316 4.98929 5.16356 5.28246 5.35156 5.40282 5.67978 5.96832 6.29588 6.47859 7.82499 7.97245 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.124 4.124 2 C -0.086 4.086 3 C -0.123 4.123 4 C -0.119 4.119 5 C -0.117 4.117 6 C 0.042 3.958 7 N -0.472 5.472 8 H 0.432 0.568 9 H 0.447 0.553 10 C 0.050 3.950 11 C -0.105 4.105 12 C -0.026 4.026 13 C -0.115 4.115 14 C 0.334 3.666 15 O -0.750 6.750 16 O -0.738 6.738 17 C -0.107 4.107 18 C -0.006 4.006 19 C 0.483 3.517 20 O -0.697 6.697 21 O -0.708 6.708 22 C -0.098 4.098 23 C -0.097 4.097 24 C -0.122 4.122 25 H 0.070 0.930 26 H 0.077 0.923 27 H 0.080 0.920 28 H 0.140 0.860 29 H 0.145 0.855 30 H 0.173 0.827 31 H 0.191 0.809 32 H 0.127 0.873 33 H 0.197 0.803 34 H 0.169 0.831 35 H 0.334 0.666 36 H 0.336 0.664 37 H 0.183 0.817 38 H 0.237 0.763 39 H 0.138 0.862 40 H 0.067 0.933 41 H 0.081 0.919 42 H 0.078 0.922 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.777 -6.493 -8.950 12.475 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 -0.180 4.180 2 C -0.086 4.086 3 C -0.141 4.141 4 C -0.137 4.137 5 C -0.118 4.118 6 C -0.065 4.065 7 N 0.032 4.968 8 H 0.268 0.732 9 H 0.283 0.717 10 C -0.071 4.071 11 C -0.105 4.105 12 C -0.043 4.043 13 C -0.132 4.132 14 C 0.328 3.672 15 O -0.582 6.582 16 O -0.570 6.570 17 C -0.124 4.124 18 C -0.023 4.023 19 C 0.318 3.682 20 O -0.614 6.614 21 O -0.622 6.622 22 C -0.116 4.116 23 C -0.097 4.097 24 C -0.179 4.179 25 H 0.088 0.912 26 H 0.096 0.904 27 H 0.099 0.901 28 H 0.158 0.842 29 H 0.163 0.837 30 H 0.191 0.809 31 H 0.208 0.792 32 H 0.146 0.854 33 H 0.214 0.786 34 H 0.186 0.814 35 H 0.168 0.832 36 H 0.171 0.829 37 H 0.200 0.800 38 H 0.253 0.747 39 H 0.156 0.844 40 H 0.085 0.915 41 H 0.100 0.900 42 H 0.097 0.903 Dipole moment (debyes) X Y Z Total from point charges -5.969 -7.775 -7.448 12.310 hybrid contribution 0.778 2.658 -1.415 3.111 sum -5.190 -5.116 -8.863 11.475 Atomic orbital electron populations 1.20964 0.90185 1.04051 1.02835 1.20199 0.97256 0.92898 0.98292 1.21274 0.94387 0.98313 1.00136 1.21145 0.94884 0.97523 1.00186 1.19273 0.91861 0.94593 1.06065 1.23043 0.93841 0.94134 0.95463 1.43845 1.15191 1.18932 1.18851 0.73247 0.71663 1.22534 0.77250 1.02889 1.04469 1.20127 1.01891 0.94161 0.94357 1.21683 0.93358 0.88499 1.00800 1.21899 1.00122 1.04406 0.86820 1.29091 1.00435 0.64371 0.73266 1.93390 1.91268 1.40508 1.33022 1.93365 1.90936 1.34575 1.38078 1.22133 0.98410 0.85627 1.06249 1.21885 0.93116 0.98173 0.89139 1.18546 0.77310 0.85996 0.86388 1.90804 1.63642 1.27786 1.79123 1.90880 1.62454 1.50350 1.58523 1.21063 0.93803 0.98110 0.98663 1.20046 0.93837 0.95926 0.99881 1.20938 1.00762 0.93426 1.02725 0.91151 0.90421 0.90092 0.84225 0.83701 0.80933 0.79209 0.85432 0.78638 0.81412 0.83155 0.82933 0.80016 0.74674 0.84407 0.91481 0.90006 0.90302 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 -0.12 0.70 9.60 71.23 0.68 1.39 16 2 C -0.09 0.27 5.88 -19.87 -0.12 0.16 16 3 C -0.12 0.62 9.70 22.27 0.22 0.84 16 4 C -0.12 0.94 9.30 22.27 0.21 1.15 16 5 C -0.12 0.87 4.83 -19.86 -0.10 0.77 16 6 C 0.04 -0.50 2.52 43.42 0.11 -0.39 16 7 N -0.47 12.98 1.28 -503.39 -0.64 12.33 16 8 H 0.43 -11.35 6.48 -89.69 -0.58 -11.94 16 9 H 0.45 -17.22 8.59 -89.70 -0.77 -17.99 16 10 C 0.05 -1.45 5.21 85.56 0.45 -1.00 16 11 C -0.10 2.94 5.36 -19.80 -0.11 2.83 16 12 C -0.03 0.55 9.68 22.24 0.22 0.76 16 13 C -0.12 1.34 9.75 22.48 0.22 1.56 16 14 C 0.33 -1.88 9.80 22.82 0.22 -1.66 16 15 O -0.75 -14.08 17.25 -127.47 -2.20 -16.28 16 16 O -0.74 -12.28 17.25 -127.47 -2.20 -14.48 16 17 C -0.11 1.77 9.75 22.48 0.22 1.99 16 18 C -0.01 0.18 9.68 22.24 0.22 0.39 16 19 C 0.48 4.81 6.08 71.23 0.43 5.25 16 20 O -0.70 -10.37 16.46 19.04 0.31 -10.06 16 21 O -0.71 -17.67 18.00 19.01 0.34 -17.33 16 22 C -0.10 0.41 9.33 22.27 0.21 0.62 16 23 C -0.10 0.28 5.88 -19.87 -0.12 0.16 16 24 C -0.12 0.64 9.60 71.24 0.68 1.32 16 25 H 0.07 -0.31 8.14 -2.39 -0.02 -0.33 16 26 H 0.08 -0.59 8.09 -2.38 -0.02 -0.60 16 27 H 0.08 -0.59 5.95 -2.39 -0.01 -0.60 16 28 H 0.14 -1.10 8.06 -2.91 -0.02 -1.12 16 29 H 0.15 -1.98 6.75 -2.91 -0.02 -2.00 16 30 H 0.17 -3.07 7.95 -2.39 -0.02 -3.08 16 31 H 0.19 -6.97 8.05 -2.39 -0.02 -6.99 16 32 H 0.13 -2.55 6.67 -2.39 -0.02 -2.57 16 33 H 0.20 -4.51 8.06 -2.91 -0.02 -4.53 16 34 H 0.17 -1.22 7.77 -2.91 -0.02 -1.25 16 35 H 0.33 5.28 8.90 -74.06 -0.66 4.62 16 36 H 0.34 4.77 8.90 -74.05 -0.66 4.11 16 37 H 0.18 -2.64 7.77 -2.91 -0.02 -2.66 16 38 H 0.24 -9.40 8.06 -2.90 -0.02 -9.43 16 39 H 0.14 -0.86 8.04 -2.91 -0.02 -0.88 16 40 H 0.07 -0.23 8.14 -2.39 -0.02 -0.25 16 41 H 0.08 -0.59 5.95 -2.39 -0.01 -0.61 16 42 H 0.08 -0.58 8.09 -2.39 -0.02 -0.60 16 Total: 0.00 -84.64 356.62 -3.73 -88.37 By element: Atomic # 1 Polarization: -55.71 SS G_CDS: -2.99 Total: -58.70 kcal Atomic # 6 Polarization: 12.49 SS G_CDS: 3.64 Total: 16.14 kcal Atomic # 7 Polarization: 12.98 SS G_CDS: -0.64 Total: 12.33 kcal Atomic # 8 Polarization: -54.40 SS G_CDS: -3.74 Total: -58.14 kcal Total: -84.64 -3.73 -88.37 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. REAL300018078869.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 169.172 kcal (2) G-P(sol) polarization free energy of solvation -84.642 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 84.530 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.731 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -88.373 kcal (6) G-S(sol) free energy of system = (1) + (5) 80.799 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.01 seconds