Wall clock time and date at job start Fri Jan 17 2020 01:04:27 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= 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 C 2 2 O 1.42895 * 1 3 3 C 1.35605 * 117.00114 * 2 1 4 4 C 1.38671 * 120.16343 * 0.02772 * 3 2 1 5 5 C 1.38078 * 120.09850 * 179.70554 * 4 3 2 6 6 C 1.38561 * 120.42756 * 0.54601 * 5 4 3 7 7 C 1.50695 * 119.83898 * 179.72509 * 6 5 4 8 8 H 1.09001 * 109.47371 * 199.72482 * 7 6 5 9 9 C 1.53001 * 109.47220 * 79.72873 * 7 6 5 10 10 N 1.46899 * 109.47209 * 319.72820 * 7 6 5 11 11 H 1.00897 * 109.47485 * 64.99835 * 10 7 6 12 12 H 1.00897 * 109.46609 * 304.99816 * 10 7 6 13 13 C 1.46900 * 109.47250 * 184.99982 * 10 7 6 14 14 C 1.50694 * 109.47115 * 179.97438 * 13 10 7 15 15 C 1.38370 * 119.87616 * 90.00161 * 14 13 10 16 16 C 1.37981 * 120.12347 * 179.69876 * 15 14 13 17 17 C 1.39387 * 119.87163 * 0.27938 * 16 15 14 18 Xx 1.57008 * 120.11853 * 180.02562 * 17 16 15 19 18 O 1.41997 * 119.99910 * 0.02562 * 18 17 16 20 19 O 1.42002 * 120.00090 * 179.97438 * 18 17 16 21 20 C 1.39388 * 119.76308 * 359.97438 * 17 16 15 22 21 C 1.37977 * 119.87526 * 359.97438 * 21 17 16 23 22 C 1.37751 * 120.31975 * 359.45017 * 6 5 4 24 23 C 1.39850 * 119.89804 * 0.27162 * 23 6 5 25 24 C 1.47159 * 120.20903 * 179.97438 * 24 23 6 26 25 O 1.22343 * 120.00254 * 0.02562 * 25 24 23 27 26 O 1.22347 * 119.99753 * 180.02562 * 25 24 23 28 27 H 1.09008 * 109.46880 * 300.00013 * 1 2 3 29 28 H 1.09000 * 109.47426 * 59.99325 * 1 2 3 30 29 H 1.08994 * 109.47397 * 180.02562 * 1 2 3 31 30 H 1.08000 * 119.95042 * 359.97438 * 4 3 2 32 31 H 1.08000 * 119.78812 * 180.29435 * 5 4 3 33 32 H 1.09012 * 109.46997 * 299.99871 * 9 7 6 34 33 H 1.09003 * 109.47442 * 59.99918 * 9 7 6 35 34 H 1.08999 * 109.47318 * 180.02562 * 9 7 6 36 35 H 1.09004 * 109.46966 * 59.99688 * 13 10 7 37 36 H 1.09000 * 109.47265 * 300.00123 * 13 10 7 38 37 H 1.08002 * 119.94149 * 359.97438 * 15 14 13 39 38 H 1.08000 * 120.06310 * 180.29828 * 16 15 14 40 39 H 0.96701 * 114.00448 * 180.02562 * 19 18 17 41 40 H 0.96696 * 114.00064 * 180.02562 * 20 18 17 42 41 H 1.08003 * 120.06085 * 180.02562 * 21 17 16 43 42 H 1.07996 * 119.93636 * 180.02562 * 22 21 17 44 43 H 1.08004 * 120.04751 * 180.29847 * 23 6 5 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 8 1.4290 0.0000 0.0000 3 6 2.0446 1.2082 0.0000 4 6 1.2927 2.3734 0.0006 5 6 1.9210 3.6029 0.0067 6 6 3.3042 3.6842 0.0010 7 6 3.9760 5.0332 0.0015 8 1 5.0024 4.9280 -0.3500 9 6 3.9793 5.6007 1.4223 10 7 3.2446 5.9449 -0.8883 11 1 2.3202 6.1069 -0.5177 12 1 3.1714 5.5322 -1.8061 13 6 3.9655 7.2214 -0.9814 14 6 3.2155 8.1564 -1.8947 15 6 2.2523 9.0027 -1.3745 16 6 1.5668 9.8653 -2.2051 17 6 1.8422 9.8789 -3.5714 18 8 0.0821 11.7331 -3.9897 19 8 1.3490 10.8707 -5.9133 20 6 2.8098 9.0205 -4.0909 21 6 3.4899 8.1628 -3.2509 22 6 4.0682 2.5380 0.0004 23 6 3.4459 1.2855 0.0000 24 6 4.2554 0.0566 -0.0011 25 8 5.4767 0.1285 -0.0012 26 8 3.7070 -1.0371 -0.0020 27 1 -0.3633 0.5139 0.8901 28 1 -0.3634 0.5139 -0.8899 29 1 -0.3634 -1.0276 0.0005 30 1 0.2141 2.3190 0.0006 31 1 1.3304 4.5072 0.0120 32 1 2.9528 5.7059 1.7740 33 1 4.5220 4.9243 2.0826 34 1 4.4648 6.5766 1.4227 35 1 4.9641 7.0463 -1.3817 36 1 4.0446 7.6672 0.0101 37 1 2.0397 8.9913 -0.3156 38 1 0.8186 10.5289 -1.7973 39 1 -0.3415 12.2975 -4.6509 40 1 0.8219 11.5064 -6.4163 41 1 3.0273 9.0273 -5.1488 42 1 4.2400 7.4976 -3.6522 43 1 5.1460 2.6065 0.0008 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300018556932.mol2 44 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 01:04:27 Heat of formation + Delta-G solvation = 104.206123 kcal Electronic energy + Delta-G solvation = -27722.425230 eV Core-core repulsion = 23473.266023 eV Total energy + Delta-G solvation = -4249.159208 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 318.157 amu Computer time = 0.97 seconds Orbital eigenvalues (eV) -43.57896 -41.58395 -40.68485 -38.41773 -37.61939 -34.98360 -33.77907 -33.50154 -33.31017 -32.92047 -32.87519 -31.88208 -30.53001 -28.68311 -27.81810 -25.65053 -25.26381 -24.21032 -23.90243 -22.57412 -21.18896 -20.47928 -19.37319 -18.74803 -18.52805 -17.84292 -17.76416 -17.28906 -16.98342 -16.45497 -16.39370 -16.12106 -16.01971 -15.64060 -15.50481 -15.38690 -15.33777 -14.99190 -14.91393 -14.75539 -14.51547 -14.33909 -14.15861 -13.98473 -13.66581 -13.48206 -13.23773 -13.06372 -12.54784 -11.93824 -11.92978 -11.81180 -11.68360 -11.59452 -11.58444 -10.37313 -9.90827 -9.01436 -8.69407 -8.53384 -8.38830 -6.69215 -3.59017 -1.76945 -1.32761 -0.42140 0.12541 0.35215 0.95728 1.26040 1.55917 1.64398 2.06222 2.13669 2.18086 2.37127 2.41323 2.50634 2.60937 2.70361 2.73443 2.77333 2.88379 3.01829 3.24594 3.36048 3.42120 3.43642 3.53892 3.58883 3.66439 3.87261 3.99065 4.04332 4.09691 4.22241 4.34309 4.40338 4.49579 4.76316 4.81493 4.93452 4.95995 5.08111 5.41543 5.56836 5.92255 6.05720 6.24639 6.77827 9.42162 9.79720 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.017 3.983 2 O -0.257 6.257 3 C 0.188 3.812 4 C -0.222 4.222 5 C -0.087 4.087 6 C -0.215 4.215 7 C 0.092 3.908 8 H 0.145 0.855 9 C -0.177 4.177 10 N -0.508 5.508 11 H 0.423 0.577 12 H 0.431 0.569 13 C 0.042 3.958 14 C -0.155 4.155 15 C -0.053 4.053 16 C -0.106 4.106 17 C 0.324 3.676 18 O -0.641 6.641 19 O -0.637 6.637 20 C -0.106 4.106 21 C -0.051 4.051 22 C -0.017 4.017 23 C -0.153 4.153 24 C 0.516 3.484 25 O -0.686 6.686 26 O -0.654 6.654 27 H 0.052 0.948 28 H 0.052 0.948 29 H 0.104 0.896 30 H 0.132 0.868 31 H 0.110 0.890 32 H 0.080 0.920 33 H 0.109 0.891 34 H 0.077 0.923 35 H 0.149 0.851 36 H 0.149 0.851 37 H 0.170 0.830 38 H 0.179 0.821 39 H 0.345 0.655 40 H 0.345 0.655 41 H 0.180 0.820 42 H 0.172 0.828 43 H 0.142 0.858 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.163 25.748 0.027 26.082 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 -0.079 4.079 2 O -0.166 6.166 3 C 0.139 3.861 4 C -0.241 4.241 5 C -0.106 4.106 6 C -0.216 4.216 7 C -0.009 4.009 8 H 0.163 0.837 9 C -0.234 4.234 10 N 0.000 5.000 11 H 0.256 0.744 12 H 0.264 0.736 13 C -0.080 4.080 14 C -0.156 4.156 15 C -0.071 4.071 16 C -0.124 4.124 17 C 0.311 3.689 18 O -0.471 6.471 19 O -0.467 6.467 20 C -0.123 4.123 21 C -0.069 4.069 22 C -0.036 4.036 23 C -0.157 4.157 24 C 0.349 3.651 25 O -0.603 6.603 26 O -0.567 6.567 27 H 0.071 0.929 28 H 0.070 0.930 29 H 0.122 0.878 30 H 0.150 0.850 31 H 0.128 0.872 32 H 0.099 0.901 33 H 0.128 0.872 34 H 0.096 0.904 35 H 0.167 0.833 36 H 0.166 0.834 37 H 0.187 0.813 38 H 0.196 0.804 39 H 0.182 0.818 40 H 0.182 0.818 41 H 0.197 0.803 42 H 0.189 0.811 43 H 0.160 0.840 Dipole moment (debyes) X Y Z Total from point charges -2.866 24.324 1.068 24.515 hybrid contribution -2.101 1.856 -1.557 3.207 sum -4.967 26.179 -0.489 26.651 Atomic orbital electron populations 1.23207 0.79579 1.04636 1.00467 1.86624 1.19756 1.25003 1.85265 1.19739 0.92346 0.84584 0.89427 1.21169 1.00259 0.92129 1.10507 1.20305 0.92455 0.96876 1.00953 1.19024 0.93662 0.91709 1.17170 1.22089 0.98598 0.87765 0.92448 0.83685 1.22462 1.05356 1.02758 0.92803 1.44878 1.19218 1.15544 1.20359 0.74446 0.73565 1.22556 0.98549 0.81649 1.05267 1.19938 1.00130 1.01128 0.94396 1.21191 0.93143 0.92483 1.00323 1.21688 1.02100 1.00094 0.88521 1.29046 0.84988 0.78481 0.76402 1.93430 1.62887 1.61923 1.28812 1.93432 1.62566 1.61617 1.29058 1.21716 0.92903 0.92386 1.05305 1.21242 0.98140 0.96799 0.90718 1.21066 1.00483 0.89463 0.92548 1.22851 0.91932 1.00489 1.00380 1.16519 0.85813 0.84676 0.78059 1.90782 1.16809 1.89963 1.62747 1.90859 1.77006 1.29093 1.59784 0.92925 0.92975 0.87767 0.85003 0.87205 0.90144 0.87189 0.90383 0.83279 0.83360 0.81264 0.80356 0.81850 0.81796 0.80290 0.81067 0.83993 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 C 0.02 0.05 9.81 101.05 0.99 1.04 16 2 O -0.26 -2.49 8.56 -40.40 -0.35 -2.84 16 3 C 0.19 1.29 6.70 -38.63 -0.26 1.03 16 4 C -0.22 0.08 9.03 -39.48 -0.36 -0.28 16 5 C -0.09 0.56 9.29 -39.52 -0.37 0.19 16 6 C -0.21 1.44 4.84 -104.68 -0.51 0.93 16 7 C 0.09 -1.39 2.63 -68.87 -0.18 -1.57 16 8 H 0.15 -2.32 7.94 -51.93 -0.41 -2.73 16 9 C -0.18 2.57 8.95 37.16 0.33 2.91 16 10 N -0.51 10.52 1.35 -109.22 -0.15 10.37 16 11 H 0.42 -9.42 7.07 -39.29 -0.28 -9.70 16 12 H 0.43 -9.34 8.59 -39.29 -0.34 -9.67 16 13 C 0.04 -0.89 5.22 -4.98 -0.03 -0.92 16 14 C -0.16 2.80 5.36 -104.53 -0.56 2.24 16 15 C -0.05 0.86 9.68 -39.63 -0.38 0.47 16 16 C -0.11 1.16 9.75 -39.25 -0.38 0.77 16 17 C 0.32 -2.33 9.80 -38.73 -0.38 -2.71 16 18 O -0.64 -1.27 17.25 -57.73 -1.00 -2.27 16 19 O -0.64 -1.35 17.25 -57.73 -1.00 -2.35 16 20 C -0.11 1.11 9.75 -39.25 -0.38 0.73 16 21 C -0.05 0.80 9.68 -39.63 -0.38 0.41 16 22 C -0.02 -0.03 9.20 -39.16 -0.36 -0.39 16 23 C -0.15 -1.50 5.88 -104.88 -0.62 -2.12 16 24 C 0.52 10.02 8.00 34.35 0.27 10.30 16 25 O -0.69 -15.11 17.24 -20.58 -0.35 -15.46 16 26 O -0.65 -15.47 16.06 -27.57 -0.44 -15.91 16 27 H 0.05 0.03 7.66 -51.92 -0.40 -0.37 16 28 H 0.05 0.01 7.66 -51.93 -0.40 -0.39 16 29 H 0.10 0.23 8.14 -51.93 -0.42 -0.19 16 30 H 0.13 -0.31 6.30 -52.49 -0.33 -0.65 16 31 H 0.11 -1.36 6.73 -52.49 -0.35 -1.72 16 32 H 0.08 -1.18 8.14 -51.92 -0.42 -1.61 16 33 H 0.11 -1.18 8.14 -51.93 -0.42 -1.61 16 34 H 0.08 -1.36 6.40 -51.93 -0.33 -1.70 16 35 H 0.15 -3.36 8.06 -51.93 -0.42 -3.78 16 36 H 0.15 -3.37 6.23 -51.93 -0.32 -3.69 16 37 H 0.17 -3.27 8.06 -52.49 -0.42 -3.70 16 38 H 0.18 -1.73 7.77 -52.49 -0.41 -2.14 16 39 H 0.34 -0.03 8.90 45.56 0.41 0.38 16 40 H 0.35 0.00 8.90 45.56 0.41 0.41 16 41 H 0.18 -1.64 7.77 -52.48 -0.41 -2.05 16 42 H 0.17 -3.15 8.06 -52.49 -0.42 -3.58 16 43 H 0.14 0.31 7.62 -52.48 -0.40 -0.09 16 LS Contribution 365.42 15.07 5.51 5.51 Total: 0.00 -51.05 365.42 -7.42 -58.47 By element: Atomic # 1 Polarization: -42.45 SS G_CDS: -6.10 Total: -48.55 kcal Atomic # 6 Polarization: 16.58 SS G_CDS: -3.55 Total: 13.03 kcal Atomic # 7 Polarization: 10.52 SS G_CDS: -0.15 Total: 10.37 kcal Atomic # 8 Polarization: -35.69 SS G_CDS: -3.13 Total: -38.83 kcal Total LS contribution 5.51 Total: 5.51 kcal Total: -51.05 -7.42 -58.47 kcal The number of atoms in the molecule is 43 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. REAL300018556932.mol2 44 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 162.676 kcal (2) G-P(sol) polarization free energy of solvation -51.047 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 111.629 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.422 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -58.470 kcal (6) G-S(sol) free energy of system = (1) + (5) 104.206 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.97 seconds