Wall clock time and date at job start Tue Jan 14 2020 11:20:27 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 1.53002 * 1 3 3 C 1.53000 * 109.46949 * 2 1 4 4 C 1.53001 * 109.47153 * 185.00245 * 3 2 1 5 5 N 1.46499 * 109.47154 * 175.00332 * 4 3 2 6 6 C 1.34775 * 119.99934 * 179.97438 * 5 4 3 7 7 O 1.21582 * 119.99786 * 0.02562 * 6 5 4 8 8 N 1.34769 * 119.99995 * 179.97438 * 6 5 4 9 9 C 1.39186 * 120.00048 * 185.67844 * 8 6 5 10 10 C 1.35159 * 120.00780 * 25.09454 * 9 8 6 11 11 C 1.40131 * 122.28249 * 180.02562 * 10 9 8 12 12 C 1.34671 * 122.50348 * 359.97438 * 11 10 9 13 13 C 1.47643 * 120.35127 * 0.02562 * 12 11 10 14 14 C 1.48119 * 117.50484 * 359.72655 * 13 12 11 15 15 N 1.32245 * 116.67309 * 179.68236 * 14 13 12 16 Xx 1.67117 * 100.50324 * 0.45181 * 15 14 13 17 16 N 1.32734 * 125.96775 * 179.97438 * 13 12 11 18 17 C 1.50700 * 109.46853 * 65.00361 * 3 2 1 19 18 O 1.21922 * 120.00036 * 119.99893 * 18 3 2 20 19 O 1.21924 * 119.99754 * 299.99728 * 18 3 2 21 20 H 1.08999 * 109.47447 * 299.99319 * 1 2 3 22 21 H 1.09003 * 109.47375 * 60.00104 * 1 2 3 23 22 H 1.09005 * 109.47214 * 179.97438 * 1 2 3 24 23 H 1.09008 * 109.46762 * 240.00267 * 2 1 3 25 24 H 1.08994 * 109.46916 * 120.00262 * 2 1 3 26 25 H 1.09000 * 109.47398 * 305.00095 * 3 2 1 27 26 H 1.09001 * 109.47122 * 54.99762 * 4 3 2 28 27 H 1.09009 * 109.46743 * 295.00094 * 4 3 2 29 28 H 0.96996 * 119.99533 * 0.02562 * 5 4 3 30 29 H 0.97002 * 120.00215 * 5.68438 * 8 6 5 31 30 H 1.08001 * 118.86453 * 359.97305 * 10 9 8 32 31 H 1.07998 * 118.74507 * 179.97438 * 11 10 9 33 32 H 1.07991 * 119.82657 * 179.97438 * 12 11 10 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 2.0400 1.4425 0.0000 4 6 3.5648 1.4444 -0.1258 5 7 4.0432 2.8239 -0.2458 6 6 5.3623 3.0714 -0.3684 7 8 6.1552 2.1497 -0.3800 8 7 5.8024 4.3403 -0.4793 9 6 7.1494 4.5909 -0.7243 10 6 7.9097 3.6576 -1.3389 11 6 9.2700 3.8594 -1.6085 12 6 9.9131 4.9947 -1.2752 13 6 9.1908 6.0903 -0.5987 14 6 7.7512 5.8877 -0.3150 15 7 7.1219 6.8767 0.2972 16 7 9.7117 7.2513 -0.2212 17 6 1.6413 2.1162 1.2877 18 8 2.4974 2.5569 2.0356 19 8 0.4626 2.2204 1.5817 20 1 -0.3634 0.5137 0.8900 21 1 -0.3634 0.5138 -0.8900 22 1 -0.3634 -1.0277 -0.0005 23 1 1.8933 -0.5138 -0.8901 24 1 1.8933 -0.5138 0.8899 25 1 1.6054 1.9816 -0.8418 26 1 3.8570 0.8801 -1.0114 27 1 4.0029 0.9836 0.7596 28 1 3.4106 3.5591 -0.2362 29 1 5.1804 5.0791 -0.3883 30 1 7.4533 2.7236 -1.6318 31 1 9.8236 3.0745 -2.1022 32 1 10.9630 5.1040 -1.5033 RHF calculation, no. of doubly occupied orbitals= 50 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 REAL300013458623.mol2 33 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 11:20:27 Heat of formation + Delta-G solvation = 46.003964 kcal Electronic energy + Delta-G solvation = -20706.124237 eV Core-core repulsion = 17206.603084 eV Total energy + Delta-G solvation = -3499.521153 eV No. of doubly occupied orbitals = 50 Molecular weight (most abundant/longest-lived isotopes) = 261.113 amu Computer time = 2.74 seconds Orbital eigenvalues (eV) -40.69842 -38.69515 -37.75196 -35.31686 -34.61782 -34.19412 -33.22983 -32.23792 -31.67518 -28.99121 -27.82739 -25.62019 -23.50191 -21.77287 -21.39213 -21.19254 -20.03076 -18.39335 -17.61132 -17.02924 -16.04259 -15.76671 -15.42380 -14.89444 -14.83025 -14.25644 -13.90342 -13.79660 -13.54345 -13.10927 -12.93128 -12.78247 -12.44787 -12.16237 -12.06341 -11.84704 -11.46515 -11.26299 -11.00264 -10.50765 -10.30645 -10.09969 -10.06809 -9.82446 -8.65508 -8.13354 -7.88402 -7.63497 -7.52006 -7.01718 -1.82396 -0.37288 1.51136 1.79019 2.47574 3.06107 3.46601 3.63416 4.22977 4.27726 4.40696 4.88737 4.99883 5.29124 5.38171 5.54811 5.72282 5.73953 5.77669 6.00994 6.03070 6.07755 6.20420 6.24165 6.28310 6.33361 6.51101 6.61654 6.71578 6.73645 6.78940 6.84502 6.99587 7.10411 7.36381 8.05160 8.59750 10.49982 10.87093 Molecular weight = 261.11amu Principal moments of inertia in cm(-1) A = 0.039252 B = 0.004556 C = 0.004182 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 713.172388 B = 6144.119552 C = 6694.159127 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.157 4.157 2 C -0.090 4.090 3 C -0.177 4.177 4 C 0.166 3.834 5 N -0.700 5.700 6 C 0.704 3.296 7 O -0.572 6.572 8 N -0.666 5.666 9 C 0.248 3.752 10 C -0.164 4.164 11 C -0.005 4.005 12 C -0.130 4.130 13 C 0.193 3.807 14 C 0.146 3.854 15 N -0.366 5.366 16 N -0.308 5.308 17 C 0.494 3.506 18 O -0.689 6.689 19 O -0.690 6.690 20 H 0.094 0.906 21 H 0.041 0.959 22 H 0.035 0.965 23 H 0.047 0.953 24 H 0.055 0.945 25 H 0.069 0.931 26 H 0.054 0.946 27 H 0.069 0.931 28 H 0.402 0.598 29 H 0.414 0.586 30 H 0.173 0.827 31 H 0.151 0.849 32 H 0.162 0.838 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.588 -0.777 -12.570 18.527 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 -0.214 4.214 2 C -0.128 4.128 3 C -0.199 4.199 4 C 0.042 3.958 5 N -0.350 5.350 6 C 0.405 3.595 7 O -0.450 6.450 8 N -0.310 5.310 9 C 0.141 3.859 10 C -0.192 4.192 11 C -0.029 4.029 12 C -0.156 4.156 13 C -0.037 4.037 14 C -0.088 4.088 15 N -0.123 5.123 16 N -0.066 5.066 17 C 0.329 3.671 18 O -0.605 6.605 19 O -0.606 6.606 20 H 0.112 0.888 21 H 0.060 0.940 22 H 0.054 0.946 23 H 0.065 0.935 24 H 0.074 0.926 25 H 0.087 0.913 26 H 0.072 0.928 27 H 0.088 0.912 28 H 0.236 0.764 29 H 0.250 0.750 30 H 0.190 0.810 31 H 0.168 0.832 32 H 0.179 0.821 Dipole moment (debyes) X Y Z Total from point charges 13.866 1.026 -11.022 17.743 hybrid contribution -0.486 -0.068 -0.448 0.664 sum 13.380 0.958 -11.470 17.650 Atomic orbital electron populations 1.21941 0.95341 0.99695 1.04380 1.21065 0.96809 0.94710 1.00261 1.22737 0.93058 0.98945 1.05124 1.21086 0.94474 0.79727 1.00508 1.45020 1.04269 1.11068 1.74670 1.15774 0.83764 0.81675 0.78321 1.90838 1.53908 1.42512 1.57779 1.42633 1.06374 1.09092 1.72920 1.17588 0.83578 0.90150 0.94587 1.21081 0.94468 1.01884 1.01759 1.20898 0.93937 0.95639 0.92404 1.21617 0.97828 0.88750 1.07400 1.26403 0.89395 0.94772 0.93126 1.24960 0.87723 0.95546 1.00598 1.87864 1.16607 1.09104 0.98704 1.87952 0.99535 1.13885 1.05190 1.18102 0.86386 0.78689 0.83903 1.90668 1.56367 1.58481 1.54979 1.90572 1.23532 1.67504 1.78980 0.88768 0.93966 0.94640 0.93478 0.92637 0.91318 0.92792 0.91236 0.76406 0.74961 0.80958 0.83172 0.82093 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 65. 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 -0.16 -3.11 9.55 37.16 0.36 -2.76 16 2 C -0.09 -1.80 5.39 -26.73 -0.14 -1.94 16 3 C -0.18 -3.97 2.36 -91.77 -0.22 -4.19 16 4 C 0.17 3.35 4.62 -4.04 -0.02 3.33 16 5 N -0.70 -13.20 4.81 -65.23 -0.31 -13.51 16 6 C 0.70 12.30 8.33 -86.93 -0.72 11.57 16 7 O -0.57 -10.76 13.49 5.29 0.07 -10.69 16 8 N -0.67 -9.71 5.36 -12.63 -0.07 -9.78 16 9 C 0.25 3.26 6.64 -81.29 -0.54 2.72 16 10 C -0.16 -1.77 8.58 -39.97 -0.34 -2.11 16 11 C -0.01 -0.04 9.83 -40.13 -0.39 -0.43 16 12 C -0.13 -0.99 10.27 -37.01 -0.38 -1.37 16 13 C 0.19 2.34 7.36 -79.58 -0.59 1.75 16 14 C 0.15 2.05 7.33 -79.31 -0.58 1.47 16 15 N -0.37 -6.08 18.95 35.14 0.67 -5.41 16 16 N -0.31 -4.38 19.05 34.97 0.67 -3.72 16 17 C 0.49 14.67 7.04 36.01 0.25 14.92 16 18 O -0.69 -22.42 16.19 -20.23 -0.33 -22.75 16 19 O -0.69 -22.60 15.22 -20.23 -0.31 -22.90 16 20 H 0.09 2.27 5.64 -51.93 -0.29 1.98 16 21 H 0.04 0.78 8.14 -51.93 -0.42 0.36 16 22 H 0.03 0.59 8.14 -51.93 -0.42 0.17 16 23 H 0.05 0.78 8.14 -51.92 -0.42 0.35 16 24 H 0.05 1.14 8.14 -51.93 -0.42 0.72 16 25 H 0.07 1.45 8.14 -51.93 -0.42 1.03 16 26 H 0.05 0.95 8.14 -51.93 -0.42 0.52 16 27 H 0.07 1.58 7.95 -51.92 -0.41 1.17 16 28 H 0.40 7.45 8.18 -40.82 -0.33 7.12 16 29 H 0.41 5.59 8.77 -40.82 -0.36 5.23 16 30 H 0.17 2.07 5.60 -52.49 -0.29 1.77 16 31 H 0.15 0.51 8.06 -52.49 -0.42 0.09 16 32 H 0.16 0.74 8.06 -52.49 -0.42 0.31 16 LS Contribution 281.49 15.07 4.24 4.24 Total: -1.00 -36.98 281.49 -3.76 -40.75 By element: Atomic # 1 Polarization: 25.89 SS G_CDS: -5.07 Total: 20.81 kcal Atomic # 6 Polarization: 26.28 SS G_CDS: -3.32 Total: 22.96 kcal Atomic # 7 Polarization: -33.37 SS G_CDS: 0.95 Total: -32.42 kcal Atomic # 8 Polarization: -55.78 SS G_CDS: -0.56 Total: -56.34 kcal Total LS contribution 4.24 Total: 4.24 kcal Total: -36.98 -3.76 -40.75 kcal The number of atoms in the molecule is 32 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. REAL300013458623.mol2 33 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 86.753 kcal (2) G-P(sol) polarization free energy of solvation -36.985 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 49.768 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.765 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -40.749 kcal (6) G-S(sol) free energy of system = (1) + (5) 46.004 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.75 seconds