Wall clock time and date at job start Tue Jan 14 2020 10:58:18 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 O 2 2 C 1.21922 * 1 3 3 O 1.21924 * 119.99790 * 2 1 4 4 C 1.50706 * 120.00021 * 179.97438 * 2 1 3 5 5 C 1.53042 * 109.45727 * 140.00092 * 4 2 1 6 6 C 1.53192 * 109.31099 * 181.38272 * 5 4 2 7 7 N 1.46925 * 108.77734 * 305.36786 * 6 5 4 8 8 C 1.34775 * 120.63005 * 233.58152 * 7 6 5 9 9 O 1.21582 * 119.99857 * 7.51310 * 8 7 6 10 10 N 1.34767 * 120.00019 * 187.51287 * 8 7 6 11 11 C 1.39189 * 120.00232 * 188.64192 * 10 8 7 12 12 C 1.35163 * 120.00348 * 332.82670 * 11 10 8 13 13 C 1.40127 * 122.27881 * 179.97438 * 12 11 10 14 14 C 1.34670 * 122.50414 * 0.02562 * 13 12 11 15 15 C 1.47643 * 120.35342 * 359.97438 * 14 13 12 16 16 C 1.48114 * 117.50047 * 359.74883 * 15 14 13 17 17 N 1.32254 * 116.67240 * 179.71076 * 16 15 14 18 Xx 1.67122 * 100.49900 * 0.41342 * 17 16 15 19 18 N 1.32728 * 125.96718 * 179.97438 * 15 14 13 20 19 C 1.46923 * 118.73936 * 53.86142 * 7 6 5 21 20 C 1.53035 * 109.45843 * 260.06755 * 4 2 1 22 21 H 1.08994 * 109.45738 * 20.03065 * 4 2 1 23 22 H 1.08998 * 109.49724 * 61.43646 * 5 4 2 24 23 H 1.09003 * 109.52719 * 301.35384 * 5 4 2 25 24 H 1.08998 * 109.58446 * 185.57503 * 6 5 4 26 25 H 1.09003 * 109.70089 * 65.22692 * 6 5 4 27 26 H 0.96997 * 120.00128 * 8.63089 * 10 8 7 28 27 H 1.07996 * 118.86393 * 359.96059 * 12 11 10 29 28 H 1.08001 * 118.74484 * 180.02562 * 13 12 11 30 29 H 1.07995 * 119.82119 * 180.02562 * 14 13 12 31 30 H 1.08998 * 109.58594 * 65.92222 * 20 7 6 32 31 H 1.08993 * 109.58756 * 186.35363 * 20 7 6 33 32 H 1.08996 * 109.50279 * 298.56834 * 21 4 2 34 33 H 1.09002 * 109.49820 * 58.63361 * 21 4 2 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 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 0.0006 5 6 3.1850 -1.1943 -0.9270 6 6 3.9288 -2.5333 -0.9507 7 7 4.2578 -2.9161 0.4291 8 6 5.5253 -3.2167 0.7747 9 8 6.4295 -3.0420 -0.0190 10 7 5.7905 -3.7110 2.0001 11 6 7.1089 -3.8525 2.4232 12 6 8.0938 -4.0362 1.5159 13 6 9.4366 -4.1835 1.8885 14 6 9.8385 -4.1530 3.1735 15 6 8.8560 -3.9584 4.2582 16 6 7.4352 -3.7955 3.8728 17 7 6.5684 -3.6281 4.8576 18 7 9.1273 -3.9108 5.5566 19 6 3.1777 -2.9709 1.4236 20 6 2.4432 -1.6216 1.4220 21 1 1.3181 -2.1025 -0.3511 22 1 3.8524 -0.4139 -0.5617 23 1 2.8513 -0.9456 -1.9345 24 1 4.8463 -2.4314 -1.5303 25 1 3.2953 -3.2977 -1.4008 26 1 5.0625 -3.9679 2.5874 27 1 7.8371 -4.0708 0.4675 28 1 10.1773 -4.3270 1.1158 29 1 10.8853 -4.2708 3.4117 30 1 2.4821 -3.7690 1.1640 31 1 3.5994 -3.1578 2.4112 32 1 3.1176 -0.8371 1.7652 33 1 1.5811 -1.6767 2.0868 RHF calculation, no. of doubly occupied orbitals= 52 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 REAL300013458578.mol2 34 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 10:58:18 Heat of formation + Delta-G solvation = 61.063347 kcal Electronic energy + Delta-G solvation = -22448.392118 eV Core-core repulsion = 18821.297848 eV Total energy + Delta-G solvation = -3627.094270 eV No. of doubly occupied orbitals = 52 Molecular weight (most abundant/longest-lived isotopes) = 273.113 amu Computer time = 2.66 seconds Orbital eigenvalues (eV) -41.17230 -39.11911 -37.92725 -36.32395 -35.43273 -34.38199 -32.69741 -32.16710 -31.66471 -30.70530 -28.74289 -25.97366 -25.30204 -23.10027 -22.27203 -21.35594 -20.66619 -19.37652 -18.71797 -17.50386 -17.06095 -16.24618 -15.96358 -15.65711 -15.19128 -14.45581 -14.37721 -14.10916 -13.98396 -13.63988 -13.55171 -13.38821 -13.22300 -12.78157 -12.42719 -12.24962 -12.12376 -11.75496 -11.69466 -11.42117 -11.12697 -10.88299 -10.31892 -10.06913 -9.87983 -9.86055 -8.75420 -8.26967 -8.08301 -7.63388 -7.52022 -6.97462 -1.96128 -0.52277 1.35716 1.65715 2.17367 2.78669 3.19360 3.37661 3.62669 4.09776 4.26063 4.71352 4.79784 4.87876 5.11986 5.23528 5.31058 5.47913 5.50765 5.54593 5.60259 5.64022 5.85291 5.87840 5.95126 6.01056 6.06775 6.19159 6.33302 6.39775 6.41487 6.59510 6.63131 6.76157 6.91733 7.01815 7.12476 7.55912 8.19261 10.56285 10.94772 Molecular weight = 273.11amu Principal moments of inertia in cm(-1) A = 0.030607 B = 0.004659 C = 0.004311 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 914.602692 B = 6009.044595 C = 6493.357972 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.702 6.702 2 C 0.497 3.503 3 O -0.695 6.695 4 C -0.154 4.154 5 C -0.110 4.110 6 C 0.127 3.873 7 N -0.608 5.608 8 C 0.709 3.291 9 O -0.564 6.564 10 N -0.667 5.667 11 C 0.234 3.766 12 C -0.159 4.159 13 C -0.010 4.010 14 C -0.123 4.123 15 C 0.192 3.808 16 C 0.147 3.853 17 N -0.371 5.371 18 N -0.301 5.301 19 C 0.107 3.893 20 C -0.111 4.111 21 H 0.063 0.937 22 H 0.073 0.927 23 H 0.070 0.930 24 H 0.093 0.907 25 H 0.067 0.933 26 H 0.414 0.586 27 H 0.184 0.816 28 H 0.152 0.848 29 H 0.163 0.837 30 H 0.076 0.924 31 H 0.069 0.931 32 H 0.067 0.933 33 H 0.073 0.927 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 18.330 -16.180 1.269 24.483 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 -0.618 6.618 2 C 0.332 3.668 3 O -0.611 6.611 4 C -0.175 4.175 5 C -0.148 4.148 6 C 0.005 3.995 7 N -0.343 5.343 8 C 0.412 3.588 9 O -0.442 6.442 10 N -0.313 5.313 11 C 0.128 3.872 12 C -0.186 4.186 13 C -0.034 4.034 14 C -0.149 4.149 15 C -0.039 4.039 16 C -0.088 4.088 17 N -0.127 5.127 18 N -0.057 5.057 19 C -0.016 4.016 20 C -0.149 4.149 21 H 0.082 0.918 22 H 0.091 0.909 23 H 0.089 0.911 24 H 0.111 0.889 25 H 0.085 0.915 26 H 0.253 0.747 27 H 0.200 0.800 28 H 0.170 0.830 29 H 0.180 0.820 30 H 0.094 0.906 31 H 0.087 0.913 32 H 0.086 0.914 33 H 0.092 0.908 Dipole moment (debyes) X Y Z Total from point charges 17.902 -15.375 3.335 23.833 hybrid contribution -0.127 -0.410 -0.183 0.467 sum 17.775 -15.785 3.152 23.980 Atomic orbital electron populations 1.90628 1.18179 1.90517 1.62504 1.18120 0.86074 0.86234 0.76388 1.90621 1.73995 1.34424 1.62054 1.22327 0.97301 1.04085 0.93830 1.21678 0.97279 0.95396 1.00491 1.21787 1.00758 0.97275 0.79663 1.47424 1.05255 1.69172 1.12436 1.15658 0.83840 0.78150 0.81151 1.90775 1.43228 1.59906 1.50273 1.42674 1.06053 1.64748 1.17828 1.17581 0.84866 0.99483 0.85301 1.21483 0.91493 1.02805 1.02815 1.20965 0.96225 0.90373 0.95840 1.21678 0.94325 1.10783 0.88131 1.26440 0.90691 0.91464 0.95257 1.24930 0.88699 1.01876 0.93294 1.87870 1.11255 0.95847 1.17758 1.87969 0.95745 1.11863 1.10157 1.21974 0.89284 1.00019 0.90336 1.21718 0.99753 0.94872 0.98549 0.91840 0.90863 0.91116 0.88895 0.91487 0.74736 0.79987 0.83030 0.81960 0.90599 0.91274 0.91419 0.90848 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 75. 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 -0.70 -25.10 18.00 -20.23 -0.36 -25.46 16 2 C 0.50 15.97 6.99 36.01 0.25 16.22 16 3 O -0.69 -24.50 17.31 -20.23 -0.35 -24.85 16 4 C -0.15 -3.63 2.54 -91.73 -0.23 -3.86 16 5 C -0.11 -2.24 5.06 -26.61 -0.13 -2.37 16 6 C 0.13 1.97 6.44 -3.71 -0.02 1.95 16 7 N -0.61 -9.03 2.97 -178.24 -0.53 -9.55 16 8 C 0.71 10.08 8.17 -86.93 -0.71 9.37 16 9 O -0.56 -8.73 12.65 5.29 0.07 -8.67 16 10 N -0.67 -7.97 5.15 -12.63 -0.07 -8.04 16 11 C 0.23 2.60 6.65 -81.29 -0.54 2.06 16 12 C -0.16 -1.43 8.69 -39.97 -0.35 -1.78 16 13 C -0.01 -0.06 9.83 -40.14 -0.39 -0.45 16 14 C -0.12 -0.79 10.27 -37.01 -0.38 -1.17 16 15 C 0.19 2.07 7.36 -79.59 -0.59 1.48 16 16 C 0.15 1.82 7.33 -79.31 -0.58 1.23 16 17 N -0.37 -5.52 18.99 35.14 0.67 -4.85 16 18 N -0.30 -3.92 19.04 34.97 0.67 -3.25 16 19 C 0.11 1.52 6.33 -3.48 -0.02 1.50 16 20 C -0.11 -2.18 5.36 -26.38 -0.14 -2.32 16 21 H 0.06 1.42 8.14 -51.93 -0.42 1.00 16 22 H 0.07 1.65 7.92 -51.93 -0.41 1.24 16 23 H 0.07 1.43 8.14 -51.93 -0.42 1.00 16 24 H 0.09 1.39 7.00 -51.93 -0.36 1.02 16 25 H 0.07 0.92 8.14 -51.93 -0.42 0.49 16 26 H 0.41 4.48 6.53 -40.82 -0.27 4.21 16 27 H 0.18 1.85 5.29 -52.50 -0.28 1.57 16 28 H 0.15 0.33 8.06 -52.49 -0.42 -0.09 16 29 H 0.16 0.56 8.06 -52.49 -0.42 0.13 16 30 H 0.08 0.95 8.14 -51.93 -0.42 0.52 16 31 H 0.07 0.82 5.86 -51.93 -0.30 0.52 16 32 H 0.07 1.45 8.14 -51.93 -0.42 1.03 16 33 H 0.07 1.44 8.14 -51.93 -0.42 1.02 16 LS Contribution 282.70 15.07 4.26 4.26 Total: -1.00 -40.39 282.70 -4.50 -44.88 By element: Atomic # 1 Polarization: 18.67 SS G_CDS: -5.01 Total: 13.67 kcal Atomic # 6 Polarization: 25.71 SS G_CDS: -3.84 Total: 21.86 kcal Atomic # 7 Polarization: -26.44 SS G_CDS: 0.74 Total: -25.70 kcal Atomic # 8 Polarization: -58.33 SS G_CDS: -0.65 Total: -58.98 kcal Total LS contribution 4.26 Total: 4.26 kcal Total: -40.39 -4.50 -44.88 kcal The number of atoms in the molecule is 33 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. REAL300013458578.mol2 34 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 105.948 kcal (2) G-P(sol) polarization free energy of solvation -40.388 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 65.560 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.497 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.885 kcal (6) G-S(sol) free energy of system = (1) + (5) 61.063 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.66 seconds