Wall clock time and date at job start Fri Jan 17 2020 01:07:49 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.21921 * 1 3 3 O 1.21929 * 120.00061 * 2 1 4 4 C 1.50704 * 120.00329 * 180.02562 * 2 1 3 5 5 C 1.55431 * 121.48488 * 4.51213 * 4 2 1 6 6 C 1.54893 * 81.40165 * 163.27123 * 5 4 2 7 7 C 1.53002 * 119.69957 * 198.65457 * 6 5 4 8 8 N 1.46906 * 109.47053 * 180.02562 * 7 6 5 9 9 H 1.00903 * 109.46666 * 299.99955 * 8 7 6 10 10 H 1.00898 * 109.46959 * 59.99489 * 8 7 6 11 11 C 1.46898 * 109.46989 * 179.97438 * 8 7 6 12 12 C 1.50706 * 109.46930 * 180.02562 * 11 8 7 13 13 C 1.38368 * 119.87533 * 269.72334 * 12 11 8 14 14 C 1.37977 * 120.12121 * 179.76853 * 13 12 11 15 15 C 1.39392 * 119.87498 * 0.52419 * 14 13 12 16 Xx 1.56999 * 120.11963 * 179.70324 * 15 14 13 17 16 O 1.42006 * 119.99706 * 180.02562 * 16 15 14 18 17 O 1.41999 * 120.00050 * 0.02562 * 16 15 14 19 18 C 1.39397 * 119.75692 * 359.73116 * 15 14 13 20 19 C 1.37972 * 119.87610 * 359.97438 * 19 15 14 21 20 C 1.55659 * 81.50993 * 317.20529 * 6 5 4 22 21 O 1.46304 * 103.96705 * 65.26990 * 6 5 4 23 22 C 1.46723 * 101.63909 * 315.80057 * 22 6 5 24 23 C 1.51735 * 112.33191 * 116.83193 * 23 22 6 25 24 C 1.53343 * 109.31229 * 72.40546 * 24 23 22 26 25 O 1.42932 * 109.23599 * 55.51786 * 25 24 23 27 26 C 1.42931 * 114.31713 * 297.90474 * 26 25 24 28 27 C 1.51750 * 111.41342 * 243.40700 * 23 22 6 29 28 H 1.08998 * 114.54649 * 50.14159 * 5 4 2 30 29 H 1.08994 * 114.54669 * 276.39841 * 5 4 2 31 30 H 1.08992 * 109.47056 * 59.99677 * 7 6 5 32 31 H 1.09004 * 109.47006 * 299.99793 * 7 6 5 33 32 H 1.09004 * 109.47151 * 299.99836 * 11 8 7 34 33 H 1.09001 * 109.47062 * 59.99929 * 11 8 7 35 34 H 1.08001 * 119.93897 * 0.02562 * 13 12 11 36 35 H 1.07996 * 120.06249 * 180.23902 * 14 13 12 37 36 H 0.96693 * 113.99839 * 180.02562 * 17 16 15 38 37 H 0.96699 * 113.99985 * 179.97438 * 18 16 15 39 38 H 1.07994 * 120.05771 * 180.02562 * 19 15 14 40 39 H 1.08000 * 119.93556 * 180.02562 * 20 19 15 41 40 H 1.08999 * 114.62642 * 155.59691 * 21 6 5 42 41 H 1.08998 * 114.61904 * 289.59712 * 21 6 5 43 42 H 1.09000 * 109.50073 * 192.35841 * 24 23 22 44 43 H 1.09004 * 109.49273 * 312.45653 * 24 23 22 45 44 H 1.09004 * 109.51054 * 295.59264 * 25 24 23 46 45 H 1.09004 * 109.51172 * 175.44430 * 25 24 23 47 46 H 1.08998 * 109.51534 * 302.19246 * 27 26 25 48 47 H 1.09002 * 109.55414 * 182.06336 * 27 26 25 49 48 H 1.09007 * 109.49934 * 47.06107 * 28 23 22 50 49 H 1.09007 * 109.49622 * 167.12597 * 28 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 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 6 1.2344 -2.6688 -0.1055 6 6 2.6612 -3.1494 -0.4694 7 6 2.8503 -4.4863 -1.1890 8 7 4.2820 -4.7190 -1.4217 9 1 4.6554 -3.9745 -1.9915 10 1 4.7673 -4.7413 -0.5374 11 6 4.4636 -6.0028 -2.1121 12 6 5.9324 -6.2418 -2.3503 13 6 6.5219 -5.7981 -3.5209 14 6 7.8672 -6.0099 -3.7422 15 6 8.6303 -6.6818 -2.7887 16 8 10.9350 -7.6174 -2.0647 17 8 10.7689 -6.4731 -4.2356 18 6 8.0301 -7.1312 -1.6136 19 6 6.6853 -6.9086 -1.4001 20 6 2.6391 -1.8389 -1.3090 21 8 3.4307 -2.9307 0.7556 22 6 2.9751 -1.5949 1.1568 23 6 2.2543 -1.6084 2.4920 24 6 3.2732 -1.8314 3.6161 25 8 4.2917 -0.8319 3.5336 26 6 5.0483 -0.8613 2.3213 27 6 4.1136 -0.5918 1.1359 28 1 0.5137 -2.7319 -0.9207 29 1 0.8553 -3.0524 0.8416 30 1 2.3257 -4.4622 -2.1440 31 1 2.4473 -5.2905 -0.5733 32 1 4.0603 -6.8068 -1.4962 33 1 3.9393 -5.9790 -3.0674 34 1 5.9287 -5.2814 -4.2609 35 1 8.3271 -5.6598 -4.6544 36 1 11.8652 -7.7233 -2.3062 37 1 11.7129 -6.6731 -4.2987 38 1 8.6168 -7.6520 -0.8714 39 1 6.2193 -7.2560 -0.4898 40 1 3.6222 -1.4191 -1.5218 41 1 1.9791 -1.8662 -2.1760 42 1 1.7494 -0.6542 2.6425 43 1 1.5205 -2.4144 2.5010 44 1 3.7226 -2.8187 3.5095 45 1 2.7716 -1.7611 4.5813 46 1 5.5110 -1.8413 2.2046 47 1 5.8226 -0.0949 2.3559 48 1 4.6698 -0.6921 0.2038 49 1 3.7102 0.4180 1.2120 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300018567822.mol2 50 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 01:07:49 Heat of formation + Delta-G solvation = 88.430411 kcal Electronic energy + Delta-G solvation = -34346.026337 eV Core-core repulsion = 29594.651754 eV Total energy + Delta-G solvation = -4751.374583 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 350.188 amu Computer time = 1.29 seconds Orbital eigenvalues (eV) -43.74116 -42.68490 -40.94934 -39.31969 -37.84007 -35.14529 -34.41565 -33.78873 -33.56975 -33.47951 -33.20034 -32.92477 -32.06642 -30.37145 -28.15549 -26.76116 -26.19150 -25.35989 -24.13245 -24.04001 -23.47245 -22.15626 -21.47483 -20.95671 -19.98827 -19.09906 -18.38017 -17.83355 -17.65136 -17.29239 -17.14797 -16.98127 -16.81933 -16.29419 -16.12689 -16.03504 -15.84355 -15.47671 -15.45838 -15.41929 -15.30148 -15.09349 -15.00925 -14.84651 -14.42625 -14.15655 -13.92822 -13.75427 -13.68194 -13.41122 -13.19616 -13.11461 -12.70334 -12.25226 -12.05416 -11.89431 -11.79202 -11.69064 -11.59917 -11.59022 -11.16035 -11.02196 -10.71501 -10.37427 -10.23527 -8.84782 -8.72428 -8.40828 -6.69209 -3.59435 -1.79738 -1.33334 -0.45880 0.93511 1.17146 1.35087 1.56642 1.81618 2.07221 2.09878 2.17113 2.34942 2.39504 2.47660 2.65371 2.66922 2.74625 3.02777 3.06374 3.12847 3.16317 3.23740 3.38655 3.40091 3.42480 3.64884 3.67276 3.98731 4.01029 4.03422 4.04818 4.17066 4.23286 4.36389 4.39896 4.46933 4.58375 4.61381 4.74367 4.80557 4.82970 4.91927 4.97190 5.06999 5.21139 5.30278 5.39681 5.49584 5.77773 6.05644 6.24587 6.40748 9.32914 9.68710 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.677 6.677 2 C 0.524 3.476 3 O -0.673 6.673 4 C -0.157 4.157 5 C -0.127 4.127 6 C 0.003 3.997 7 C 0.046 3.954 8 N -0.509 5.509 9 H 0.431 0.569 10 H 0.435 0.565 11 C 0.046 3.954 12 C -0.159 4.159 13 C -0.051 4.051 14 C -0.106 4.106 15 C 0.325 3.675 16 O -0.638 6.638 17 O -0.637 6.637 18 C -0.106 4.106 19 C -0.050 4.050 20 C -0.135 4.135 21 O -0.365 6.365 22 C 0.142 3.858 23 C -0.149 4.149 24 C 0.067 3.933 25 O -0.380 6.380 26 C 0.065 3.935 27 C -0.150 4.150 28 H 0.103 0.897 29 H 0.080 0.920 30 H 0.148 0.852 31 H 0.140 0.860 32 H 0.148 0.852 33 H 0.148 0.852 34 H 0.171 0.829 35 H 0.180 0.820 36 H 0.345 0.655 37 H 0.346 0.654 38 H 0.180 0.820 39 H 0.170 0.830 40 H 0.075 0.925 41 H 0.109 0.891 42 H 0.096 0.904 43 H 0.080 0.920 44 H 0.048 0.952 45 H 0.096 0.904 46 H 0.044 0.956 47 H 0.094 0.906 48 H 0.071 0.929 49 H 0.115 0.885 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.948 -23.594 -7.855 26.106 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 -0.592 6.592 2 C 0.356 3.644 3 O -0.588 6.588 4 C -0.160 4.160 5 C -0.165 4.165 6 C -0.037 4.037 7 C -0.076 4.076 8 N 0.000 5.000 9 H 0.263 0.737 10 H 0.268 0.732 11 C -0.076 4.076 12 C -0.159 4.159 13 C -0.069 4.069 14 C -0.124 4.124 15 C 0.311 3.689 16 O -0.467 6.467 17 O -0.467 6.467 18 C -0.124 4.124 19 C -0.069 4.069 20 C -0.173 4.173 21 O -0.286 6.286 22 C 0.105 3.895 23 C -0.187 4.187 24 C -0.010 4.010 25 O -0.299 6.299 26 C -0.012 4.012 27 C -0.188 4.188 28 H 0.121 0.879 29 H 0.098 0.902 30 H 0.165 0.835 31 H 0.158 0.842 32 H 0.166 0.834 33 H 0.166 0.834 34 H 0.188 0.812 35 H 0.197 0.803 36 H 0.182 0.818 37 H 0.182 0.818 38 H 0.197 0.803 39 H 0.188 0.812 40 H 0.093 0.907 41 H 0.128 0.872 42 H 0.115 0.885 43 H 0.098 0.902 44 H 0.067 0.933 45 H 0.114 0.886 46 H 0.062 0.938 47 H 0.113 0.887 48 H 0.090 0.910 49 H 0.134 0.866 Dipole moment (debyes) X Y Z Total from point charges 6.268 -23.221 -7.443 25.177 hybrid contribution 2.511 -0.669 -0.635 2.675 sum 8.779 -23.889 -8.078 26.702 Atomic orbital electron populations 1.90730 1.17126 1.89583 1.61721 1.17155 0.85833 0.84156 0.77213 1.90709 1.73791 1.32710 1.61573 1.25975 0.96895 1.00979 0.92162 1.24305 0.92385 0.96624 1.03186 1.24510 0.97970 0.91298 0.89932 1.23436 0.77269 1.00528 1.06341 1.44303 1.18189 1.16916 1.20545 0.73719 0.73163 1.22531 0.95277 0.85755 1.03989 1.19897 0.94450 1.04634 0.96952 1.21207 0.90737 0.98034 0.96917 1.21701 0.90824 0.97796 1.02066 1.29066 0.50361 0.96496 0.92951 1.93430 1.27708 1.82735 1.42869 1.93430 1.27664 1.82716 1.42853 1.21695 0.93164 1.00377 0.97150 1.21199 0.89424 0.96384 0.99865 1.24414 1.02141 0.92947 0.97771 1.89776 1.64167 1.37592 1.37107 1.22072 0.93449 0.79598 0.94429 1.22134 0.98490 1.05078 0.92975 1.22583 0.88578 0.90867 0.98936 1.87964 1.48467 1.55355 1.38073 1.22616 0.93467 1.00776 0.84297 1.22222 0.96121 1.01838 0.98593 0.87912 0.90157 0.83453 0.84188 0.83431 0.83377 0.81166 0.80296 0.81789 0.81773 0.80321 0.81226 0.90668 0.87244 0.88520 0.90184 0.93349 0.88597 0.93812 0.88747 0.91019 0.86643 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 13. 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 -0.68 -14.01 17.71 -20.23 -0.36 -14.37 16 2 C 0.52 8.53 7.27 36.01 0.26 8.80 16 3 O -0.67 -13.59 16.36 -20.23 -0.33 -13.92 16 4 C -0.16 -0.89 1.15 -159.05 -0.18 -1.07 16 5 C -0.13 -0.01 6.91 -31.72 -0.22 -0.23 16 6 C 0.00 -0.03 2.17 -96.13 -0.21 -0.23 16 7 C 0.05 -0.79 5.68 -3.82 -0.02 -0.81 16 8 N -0.51 10.88 1.74 -115.05 -0.20 10.68 16 9 H 0.43 -9.56 8.67 -39.29 -0.34 -9.90 16 10 H 0.44 -9.32 8.32 -39.29 -0.33 -9.65 16 11 C 0.05 -1.03 5.50 -4.97 -0.03 -1.06 16 12 C -0.16 2.89 5.36 -104.52 -0.56 2.33 16 13 C -0.05 0.81 9.68 -39.63 -0.38 0.42 16 14 C -0.11 1.13 9.75 -39.25 -0.38 0.74 16 15 C 0.32 -2.29 9.80 -38.72 -0.38 -2.67 16 16 O -0.64 -1.37 17.25 -57.73 -1.00 -2.37 16 17 O -0.64 -1.38 17.25 -57.73 -1.00 -2.37 16 18 C -0.11 1.12 9.75 -39.25 -0.38 0.74 16 19 C -0.05 0.80 9.68 -39.63 -0.38 0.42 16 20 C -0.14 0.28 7.43 -30.86 -0.23 0.05 16 21 O -0.37 1.54 11.08 -35.23 -0.39 1.15 16 22 C 0.14 0.39 0.39 -90.39 -0.04 0.35 16 23 C -0.15 -0.65 5.04 -27.20 -0.14 -0.79 16 24 C 0.07 0.17 6.86 37.33 0.26 0.43 16 25 O -0.38 -1.90 10.74 -35.23 -0.38 -2.27 16 26 C 0.07 0.14 6.85 37.34 0.26 0.39 16 27 C -0.15 -0.58 4.99 -27.19 -0.14 -0.71 16 28 H 0.10 0.00 7.80 -51.93 -0.40 -0.41 16 29 H 0.08 0.07 6.46 -51.93 -0.34 -0.26 16 30 H 0.15 -2.83 8.14 -51.93 -0.42 -3.25 16 31 H 0.14 -2.60 8.14 -51.93 -0.42 -3.02 16 32 H 0.15 -3.51 8.08 -51.93 -0.42 -3.93 16 33 H 0.15 -3.55 8.08 -51.93 -0.42 -3.97 16 34 H 0.17 -3.24 8.06 -52.49 -0.42 -3.67 16 35 H 0.18 -1.67 7.77 -52.49 -0.41 -2.07 16 36 H 0.35 0.02 8.90 45.56 0.41 0.42 16 37 H 0.35 0.02 8.90 45.56 0.41 0.42 16 38 H 0.18 -1.66 7.77 -52.49 -0.41 -2.07 16 39 H 0.17 -3.19 8.06 -52.49 -0.42 -3.62 16 40 H 0.07 -0.22 7.28 -51.93 -0.38 -0.59 16 41 H 0.11 -0.29 7.80 -51.93 -0.41 -0.70 16 42 H 0.10 0.86 7.80 -51.93 -0.40 0.45 16 43 H 0.08 0.23 6.54 -51.93 -0.34 -0.11 16 44 H 0.05 0.01 8.14 -51.93 -0.42 -0.41 16 45 H 0.10 0.17 8.14 -51.93 -0.42 -0.26 16 46 H 0.04 -0.03 8.14 -51.93 -0.42 -0.45 16 47 H 0.09 0.14 8.14 -51.93 -0.42 -0.29 16 48 H 0.07 0.10 7.21 -51.93 -0.37 -0.27 16 49 H 0.12 1.08 6.61 -51.93 -0.34 0.73 16 LS Contribution 395.37 15.07 5.96 5.96 Total: 0.00 -48.80 395.37 -8.47 -57.27 By element: Atomic # 1 Polarization: -38.98 SS G_CDS: -7.88 Total: -46.86 kcal Atomic # 6 Polarization: 10.01 SS G_CDS: -2.90 Total: 7.11 kcal Atomic # 7 Polarization: 10.88 SS G_CDS: -0.20 Total: 10.68 kcal Atomic # 8 Polarization: -30.70 SS G_CDS: -3.45 Total: -34.15 kcal Total LS contribution 5.96 Total: 5.96 kcal Total: -48.80 -8.47 -57.27 kcal The number of atoms in the molecule is 49 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. REAL300018567822.mol2 50 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 145.696 kcal (2) G-P(sol) polarization free energy of solvation -48.798 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 96.898 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.468 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -57.266 kcal (6) G-S(sol) free energy of system = (1) + (5) 88.430 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.30 seconds