Wall clock time and date at job start Mon Jan 13 2020 21:51:27 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 * 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 C 2 2 C 1.52997 * 1 3 3 C 1.53000 * 115.56196 * 2 1 4 4 C 1.53073 * 117.51145 * 214.30132 * 2 1 3 5 5 C 1.53005 * 117.49532 * 145.03286 * 4 2 1 6 6 C 1.52996 * 117.53592 * 359.97438 * 4 2 1 7 7 C 1.52998 * 117.50095 * 145.69125 * 2 1 3 8 8 C 1.50703 * 117.50193 * 214.99981 * 7 2 1 9 9 O 1.21916 * 120.00122 * 230.15039 * 8 7 2 10 10 O 1.21918 * 119.99535 * 50.15184 * 8 7 2 11 11 C 1.50704 * 117.49863 * 0.02562 * 7 2 1 12 12 O 1.21283 * 119.99964 * 101.25265 * 11 7 2 13 13 N 1.34777 * 119.99894 * 281.25600 * 11 7 2 14 14 C 1.39667 * 119.99764 * 182.72150 * 13 11 7 15 15 C 1.37844 * 119.64657 * 212.49966 * 14 13 11 16 16 C 1.40286 * 119.56963 * 180.02562 * 15 14 13 17 17 C 1.40764 * 120.97783 * 180.02562 * 16 15 14 18 18 C 1.35722 * 119.99819 * 179.97438 * 17 16 15 19 19 C 1.40474 * 120.84497 * 0.25641 * 18 17 16 20 Xx 1.56999 * 119.71943 * 179.72451 * 19 18 17 21 20 O 1.41999 * 119.99807 * 359.97438 * 20 19 18 22 21 O 1.42001 * 119.99905 * 180.02562 * 20 19 18 23 22 C 1.38433 * 120.55714 * 359.50324 * 19 18 17 24 23 C 1.40179 * 119.50372 * 0.46762 * 23 19 18 25 24 C 1.40756 * 120.98922 * 179.81255 * 24 23 19 26 25 C 1.35859 * 119.90207 * 179.97438 * 25 24 23 27 26 H 1.09003 * 109.47008 * 325.69670 * 1 2 3 28 27 H 1.08993 * 109.47373 * 85.69737 * 1 2 3 29 28 H 1.09004 * 109.47319 * 205.70187 * 1 2 3 30 29 H 1.09007 * 109.47346 * 197.76744 * 3 2 1 31 30 H 1.08994 * 109.47368 * 317.77362 * 3 2 1 32 31 H 1.09006 * 109.47000 * 77.77684 * 3 2 1 33 32 H 1.08997 * 109.47532 * 179.97438 * 5 4 2 34 33 H 1.09002 * 109.47387 * 299.99649 * 5 4 2 35 34 H 1.09004 * 109.46581 * 59.99028 * 5 4 2 36 35 H 1.09005 * 109.46533 * 348.01255 * 6 4 2 37 36 H 1.08996 * 109.47343 * 108.00669 * 6 4 2 38 37 H 1.09000 * 109.47690 * 228.01682 * 6 4 2 39 38 H 0.96998 * 119.99649 * 2.72488 * 13 11 7 40 39 H 1.08000 * 120.22122 * 0.04038 * 15 14 13 41 40 H 1.08004 * 119.99680 * 359.97438 * 17 16 15 42 41 H 1.08006 * 119.57843 * 179.97438 * 18 17 16 43 42 H 0.96708 * 113.99914 * 179.97438 * 21 20 19 44 43 H 0.96704 * 113.99616 * 179.97438 * 22 20 19 45 44 H 1.08000 * 120.24858 * 180.23546 * 23 19 18 46 45 H 1.08001 * 120.04515 * 359.94937 * 25 24 23 47 46 H 1.08002 * 119.55783 * 179.97438 * 26 25 24 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 1.5300 0.0000 0.0000 3 6 2.1901 1.3802 0.0000 4 6 2.2371 -1.1215 -0.7651 5 6 3.5498 -0.7763 -1.4712 6 6 1.3605 -2.1578 -1.4713 7 6 2.2365 -1.1210 0.7649 8 6 3.5291 -0.7811 1.4612 9 8 4.5144 -1.4788 1.2920 10 8 3.5893 0.1917 2.1937 11 6 1.3720 -2.1410 1.4603 12 8 1.1925 -3.2290 0.9553 13 7 0.7984 -1.8442 2.6432 14 6 0.0441 -2.8086 3.3150 15 6 -1.0349 -2.4195 4.0796 16 6 -1.7912 -3.3896 4.7541 17 6 -2.8991 -3.0254 5.5424 18 6 -3.6172 -3.9805 6.1860 19 6 -3.2674 -5.3370 6.0822 20 8 -5.2252 -6.0250 7.6327 21 8 -3.7641 -7.7921 6.7429 22 6 -2.1864 -5.7280 5.3109 23 6 -1.4317 -4.7574 4.6376 24 6 -0.3241 -5.1197 3.8481 25 6 0.3916 -4.1608 3.2046 26 1 -0.3633 0.8489 0.5792 27 1 -0.3634 0.0771 -1.0247 28 1 -0.3634 -0.9260 0.4457 29 1 3.2298 1.2858 -0.3136 30 1 1.6605 2.0364 -0.6906 31 1 2.1506 1.8019 1.0044 32 1 3.9381 -1.6639 -1.9707 33 1 3.3711 0.0068 -2.2081 34 1 4.2757 -0.4258 -0.7374 35 1 0.3285 -2.0484 -1.1378 36 1 1.4124 -2.0036 -2.5490 37 1 1.7160 -3.1595 -1.2299 38 1 0.9096 -0.9607 3.0279 39 1 -1.2966 -1.3747 4.1586 40 1 -3.1777 -1.9860 5.6350 41 1 -4.4658 -3.6934 6.7894 42 1 -5.6833 -6.7606 8.0620 43 1 -4.3417 -8.3823 7.2459 44 1 -1.9242 -6.7727 5.2316 45 1 -0.0434 -6.1583 3.7543 46 1 1.2406 -4.4449 2.6006 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300009850696.mol2 47 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 21:51:27 Heat of formation + Delta-G solvation = 15.615027 kcal Electronic energy + Delta-G solvation = -32359.330606 eV Core-core repulsion = 27836.221780 eV Total energy + Delta-G solvation = -4523.108826 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 343.165 amu Computer time = 4.64 seconds Orbital eigenvalues (eV) -41.30138 -40.46579 -38.56069 -36.75880 -36.17307 -34.48934 -33.06001 -32.52391 -31.99118 -31.43039 -30.60351 -30.45157 -29.21829 -28.27498 -27.61112 -25.70501 -24.02764 -23.63585 -22.63933 -21.83842 -20.61594 -18.48429 -18.18337 -17.33996 -17.14268 -16.60499 -15.91859 -15.73301 -15.26695 -15.12671 -14.62705 -14.51343 -14.36854 -14.21228 -14.15357 -13.84119 -13.80790 -13.55597 -13.25502 -13.04907 -12.89275 -12.75248 -12.62584 -12.33569 -12.14943 -11.96396 -11.88303 -11.84039 -11.55447 -11.49292 -11.29691 -11.25977 -10.83303 -10.29569 -10.21970 -10.10265 -10.05958 -9.93842 -9.02187 -8.95267 -8.91779 -8.72390 -8.15274 -7.88419 -7.75010 -7.34209 -5.30896 -2.00784 -0.24009 0.21840 1.36460 2.15871 2.84755 3.06320 3.51327 3.78615 3.93934 4.11016 4.13080 4.20934 4.49274 4.58641 4.82820 4.86847 5.01492 5.09138 5.12701 5.17333 5.23362 5.38045 5.40948 5.49476 5.50282 5.64734 5.66342 5.79992 5.84792 5.88983 5.96623 5.99326 6.08671 6.11402 6.15547 6.17689 6.22184 6.37487 6.44913 6.47563 6.48187 6.59054 6.63762 6.68982 6.82546 6.91469 7.11369 7.45507 7.47930 7.65794 8.32620 10.22150 10.67003 Molecular weight = 343.16amu Principal moments of inertia in cm(-1) A = 0.020716 B = 0.002663 C = 0.002615 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1351.294716 B =10512.675531 C =10703.480101 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.114 4.114 2 C -0.096 4.096 3 C -0.105 4.105 4 C -0.077 4.077 5 C -0.113 4.113 6 C -0.110 4.110 7 C -0.203 4.203 8 C 0.537 3.463 9 O -0.672 6.672 10 O -0.676 6.676 11 C 0.577 3.423 12 O -0.519 6.519 13 N -0.671 5.671 14 C 0.204 3.796 15 C -0.157 4.157 16 C -0.025 4.025 17 C -0.057 4.057 18 C -0.114 4.114 19 C 0.316 3.684 20 O -0.686 6.686 21 O -0.686 6.686 22 C -0.076 4.076 23 C -0.043 4.043 24 C -0.076 4.076 25 C -0.097 4.097 26 H 0.060 0.940 27 H 0.060 0.940 28 H 0.049 0.951 29 H 0.061 0.939 30 H 0.046 0.954 31 H 0.071 0.929 32 H 0.055 0.945 33 H 0.050 0.950 34 H 0.076 0.924 35 H 0.051 0.949 36 H 0.049 0.951 37 H 0.071 0.929 38 H 0.423 0.577 39 H 0.145 0.855 40 H 0.170 0.830 41 H 0.170 0.830 42 H 0.329 0.671 43 H 0.330 0.670 44 H 0.176 0.824 45 H 0.145 0.855 46 H 0.155 0.845 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -11.973 0.328 0.456 11.986 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 -0.171 4.171 2 C -0.097 4.097 3 C -0.162 4.162 4 C -0.078 4.078 5 C -0.170 4.170 6 C -0.167 4.167 7 C -0.209 4.209 8 C 0.370 3.630 9 O -0.586 6.586 10 O -0.591 6.591 11 C 0.368 3.632 12 O -0.394 6.394 13 N -0.314 5.314 14 C 0.107 3.893 15 C -0.179 4.179 16 C -0.026 4.026 17 C -0.075 4.075 18 C -0.131 4.131 19 C 0.306 3.694 20 O -0.515 6.515 21 O -0.515 6.515 22 C -0.093 4.093 23 C -0.044 4.044 24 C -0.094 4.094 25 C -0.117 4.117 26 H 0.079 0.921 27 H 0.079 0.921 28 H 0.068 0.932 29 H 0.080 0.920 30 H 0.064 0.936 31 H 0.090 0.910 32 H 0.074 0.926 33 H 0.069 0.931 34 H 0.095 0.905 35 H 0.070 0.930 36 H 0.068 0.932 37 H 0.090 0.910 38 H 0.261 0.739 39 H 0.162 0.838 40 H 0.187 0.813 41 H 0.188 0.812 42 H 0.163 0.837 43 H 0.164 0.836 44 H 0.193 0.807 45 H 0.163 0.837 46 H 0.173 0.827 Dipole moment (debyes) X Y Z Total from point charges -10.818 0.740 -0.533 10.857 hybrid contribution -1.544 -1.426 1.305 2.474 sum -12.362 -0.686 0.771 12.405 Atomic orbital electron populations 1.21384 0.92946 1.01192 1.01617 1.21694 0.93456 0.91866 1.02638 1.21259 1.00035 0.92862 1.02066 1.21554 0.97632 0.97948 0.90644 1.21343 0.95290 1.00469 0.99904 1.21378 0.98248 0.98806 0.98308 1.23794 1.02844 0.98216 0.96024 1.16987 0.83149 0.83218 0.79687 1.90693 1.37681 1.58855 1.71352 1.90662 1.87098 1.35372 1.45939 1.19883 0.76576 0.87812 0.78979 1.90596 1.59749 1.24012 1.65091 1.43915 1.50035 1.15933 1.21548 1.18051 0.90009 0.89726 0.91545 1.20817 0.94835 0.99770 1.02431 1.18023 0.95439 0.92305 0.96817 1.20966 0.93149 0.98473 0.94931 1.21032 1.03652 0.85936 1.02497 1.28234 0.83089 0.67342 0.90718 1.93511 1.55970 1.28008 1.74030 1.93507 1.53601 1.31763 1.72646 1.21733 0.90790 1.03454 0.93348 1.17605 0.96965 0.90001 0.99858 1.20900 0.92869 1.00716 0.94936 1.21295 1.00913 0.91037 0.98439 0.92066 0.92087 0.93222 0.92028 0.93552 0.91035 0.92594 0.93104 0.90489 0.92987 0.93225 0.91003 0.73947 0.83764 0.81315 0.81241 0.83672 0.83596 0.80723 0.83711 0.82716 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 51. 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 -0.11 -1.67 8.21 37.16 0.30 -1.37 16 2 C -0.10 -1.77 2.70 -154.47 -0.42 -2.19 16 3 C -0.11 -1.92 8.15 37.16 0.30 -1.62 16 4 C -0.08 -1.53 2.70 -154.47 -0.42 -1.94 16 5 C -0.11 -2.23 8.07 37.16 0.30 -1.93 16 6 C -0.11 -1.92 7.97 37.16 0.30 -1.62 16 7 C -0.20 -4.53 2.31 -156.81 -0.36 -4.89 16 8 C 0.54 15.32 5.18 36.01 0.19 15.51 16 9 O -0.67 -21.81 16.92 -20.22 -0.34 -22.15 16 10 O -0.68 -20.39 16.45 -20.22 -0.33 -20.72 16 11 C 0.58 11.51 4.68 -10.98 -0.05 11.46 16 12 O -0.52 -10.69 11.77 5.55 0.07 -10.63 16 13 N -0.67 -10.90 5.28 -9.88 -0.05 -10.96 16 14 C 0.20 2.76 6.29 -83.76 -0.53 2.23 16 15 C -0.16 -1.57 9.69 -38.96 -0.38 -1.95 16 16 C -0.03 -0.23 5.74 -106.77 -0.61 -0.84 16 17 C -0.06 -0.39 9.73 -39.53 -0.38 -0.78 16 18 C -0.11 -0.99 9.65 -39.64 -0.38 -1.37 16 19 C 0.32 3.70 9.78 -38.67 -0.38 3.33 16 20 O -0.69 -11.96 17.20 -57.73 -0.99 -12.96 16 21 O -0.69 -12.18 17.19 -57.73 -0.99 -13.18 16 22 C -0.08 -0.77 9.49 -38.78 -0.37 -1.14 16 23 C -0.04 -0.43 5.74 -106.81 -0.61 -1.05 16 24 C -0.08 -0.80 9.74 -39.48 -0.38 -1.19 16 25 C -0.10 -1.33 8.56 -39.76 -0.34 -1.67 16 26 H 0.06 0.78 8.09 -51.93 -0.42 0.36 16 27 H 0.06 0.80 8.06 -51.93 -0.42 0.38 16 28 H 0.05 0.74 5.78 -51.93 -0.30 0.44 16 29 H 0.06 1.24 5.92 -51.92 -0.31 0.94 16 30 H 0.05 0.68 8.14 -51.93 -0.42 0.26 16 31 H 0.07 1.39 7.51 -51.93 -0.39 1.00 16 32 H 0.06 1.04 8.09 -51.93 -0.42 0.62 16 33 H 0.05 0.84 8.12 -51.93 -0.42 0.42 16 34 H 0.08 1.81 5.17 -51.93 -0.27 1.54 16 35 H 0.05 0.86 5.85 -51.93 -0.30 0.55 16 36 H 0.05 0.74 8.11 -51.93 -0.42 0.32 16 37 H 0.07 1.36 7.02 -51.93 -0.36 1.00 16 38 H 0.42 6.54 8.80 -40.82 -0.36 6.18 16 39 H 0.14 1.07 8.06 -52.49 -0.42 0.64 16 40 H 0.17 0.58 8.06 -52.48 -0.42 0.16 16 41 H 0.17 1.37 7.73 -52.48 -0.41 0.97 16 42 H 0.33 4.82 8.90 45.56 0.41 5.22 16 43 H 0.33 4.90 8.90 45.56 0.41 5.31 16 44 H 0.18 1.71 7.73 -52.49 -0.41 1.30 16 45 H 0.15 1.19 8.06 -52.49 -0.42 0.77 16 46 H 0.16 2.47 6.21 -52.49 -0.33 2.14 16 LS Contribution 377.50 15.07 5.69 5.69 Total: -1.00 -39.80 377.50 -7.60 -47.40 By element: Atomic # 1 Polarization: 36.93 SS G_CDS: -6.41 Total: 30.52 kcal Atomic # 6 Polarization: 11.21 SS G_CDS: -4.23 Total: 6.98 kcal Atomic # 7 Polarization: -10.90 SS G_CDS: -0.05 Total: -10.96 kcal Atomic # 8 Polarization: -77.04 SS G_CDS: -2.60 Total: -79.63 kcal Total LS contribution 5.69 Total: 5.69 kcal Total: -39.80 -7.60 -47.40 kcal The number of atoms in the molecule is 46 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. REAL300009850696.mol2 47 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 63.011 kcal (2) G-P(sol) polarization free energy of solvation -39.799 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 23.212 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.597 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.396 kcal (6) G-S(sol) free energy of system = (1) + (5) 15.615 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.64 seconds