Wall clock time and date at job start Mon Jan 13 2020 20:04:41 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21584 * 1 3 3 N 1.34777 * 119.99738 * 2 1 4 4 C 1.39718 * 120.00016 * 4.64332 * 3 2 1 5 5 C 1.38708 * 120.12119 * 325.00501 * 4 3 2 6 6 C 1.38168 * 120.05743 * 180.23795 * 5 4 3 7 7 C 1.38470 * 120.29819 * 359.48571 * 6 5 4 8 8 Cl 1.73591 * 119.88171 * 180.26033 * 7 6 5 9 9 C 1.38174 * 120.23388 * 0.51644 * 7 6 5 10 10 C 1.39188 * 119.94460 * 359.74577 * 9 7 6 11 11 C 1.48402 * 120.14966 * 179.97438 * 10 9 7 12 12 N 1.32875 * 126.66819 * 179.70556 * 11 10 9 13 13 N 1.28927 * 107.55013 * 179.83682 * 12 11 10 14 14 N 1.28733 * 109.11608 * 0.43279 * 13 12 11 15 15 N 1.28930 * 109.11228 * 359.73051 * 14 13 12 16 16 C 1.47688 * 119.99966 * 180.02562 * 2 1 3 17 17 C 1.39298 * 120.10854 * 179.71708 * 16 2 1 18 18 C 1.39144 * 119.75610 * 179.79329 * 17 16 2 19 Xx 1.56997 * 120.01224 * 180.23728 * 18 17 16 20 19 O 1.42004 * 119.99701 * 180.23257 * 19 18 17 21 20 O 1.41995 * 120.00240 * 0.22502 * 19 18 17 22 21 C 1.39618 * 119.97112 * 0.46250 * 18 17 16 23 22 C 1.37901 * 120.21773 * 359.79396 * 22 18 17 24 23 C 1.38472 * 120.25094 * 359.97263 * 23 22 18 25 24 F 1.35101 * 119.99037 * 179.97438 * 24 23 22 26 25 H 0.96999 * 119.99448 * 184.64109 * 3 2 1 27 26 H 1.08002 * 119.97594 * 359.95943 * 5 4 3 28 27 H 1.07997 * 119.85393 * 179.72953 * 6 5 4 29 28 H 1.08006 * 120.02552 * 179.71787 * 9 7 6 30 29 H 1.08008 * 120.12057 * 0.03058 * 17 16 2 31 30 H 0.96700 * 113.99921 * 179.97438 * 20 19 18 32 31 H 0.96703 * 113.99643 * 179.97438 * 21 19 18 33 32 H 1.07997 * 119.89062 * 179.76654 * 22 18 17 34 33 H 1.08002 * 119.87303 * 179.97438 * 23 22 18 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 1.2158 0.0000 0.0000 3 7 1.8897 1.1672 0.0000 4 6 1.1945 2.3752 0.0980 5 6 -0.0499 2.5126 -0.4993 6 6 -0.7340 3.7094 -0.4058 7 6 -0.1881 4.7735 0.2921 8 17 -1.0601 6.2700 0.4085 9 6 1.0506 4.6500 0.8917 10 6 1.7509 3.4507 0.7992 11 6 3.0819 3.3134 1.4410 12 7 3.8561 2.2334 1.4391 13 7 4.9254 2.5205 2.0996 14 7 4.8469 3.7340 2.5223 15 7 3.7285 4.2446 2.1341 16 6 1.9543 -1.2790 -0.0006 17 6 3.3472 -1.2817 -0.0065 18 6 4.0355 -2.4909 -0.0027 19 8 6.3076 -3.7352 -0.0048 20 8 6.3233 -1.2758 -0.0038 21 6 3.3294 -3.6954 -0.0026 22 6 1.9504 -3.6915 -0.0021 23 6 1.2562 -2.4934 -0.0011 24 9 -0.0948 -2.4957 -0.0011 25 1 2.8573 1.1686 -0.0680 26 1 -0.4824 1.6849 -1.0417 27 1 -1.7007 3.8141 -0.8757 28 1 1.4753 5.4837 1.4314 29 1 3.8910 -0.3485 -0.0102 30 1 7.2699 -3.6403 -0.0057 31 1 7.2844 -1.3831 -0.0040 32 1 3.8650 -4.6332 -0.0034 33 1 1.4098 -4.6265 -0.0025 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). Cl: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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=WATER REAL300019896644.mol2 34 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 20:04:41 Heat of formation + Delta-G solvation = 114.783940 kcal Electronic energy + Delta-G solvation = -29311.308437 eV Core-core repulsion = 24549.067446 eV Total energy + Delta-G solvation = -4762.240991 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 349.052 amu Computer time = 0.93 seconds Orbital eigenvalues (eV) -50.40586 -43.52533 -42.10558 -40.60375 -39.49717 -37.56194 -36.00698 -33.64621 -33.56446 -33.24720 -33.05879 -32.65243 -31.76575 -30.90790 -30.07994 -26.16050 -24.94244 -24.56886 -23.66696 -22.62289 -21.93595 -21.70927 -19.73142 -18.77325 -18.58094 -18.03454 -17.57668 -17.32778 -16.69277 -16.49265 -16.35208 -16.09401 -15.88646 -15.81271 -15.36108 -15.20247 -15.15400 -14.99440 -14.80680 -14.58201 -14.38503 -14.17799 -13.52345 -13.22385 -13.10827 -12.76256 -12.58608 -12.00446 -11.49713 -11.45088 -11.39090 -11.29715 -11.29380 -11.09502 -10.97911 -10.90329 -10.87287 -10.68335 -10.22237 -9.64623 -9.05584 -6.58584 -3.12874 -1.23190 -0.88245 -0.18288 0.07394 1.05707 1.08719 1.56438 1.82289 1.97954 2.00302 2.32141 2.50752 2.74882 2.79087 2.99723 3.14071 3.20814 3.62097 3.69406 4.00035 4.03451 4.07644 4.13204 4.20609 4.25850 4.52492 4.56613 4.77941 4.84299 4.89053 5.06903 5.14197 5.32435 5.43804 5.57048 5.68626 6.00318 6.14138 6.36139 6.54689 6.61051 8.80123 Molecular weight = 349.05amu Principal moments of inertia in cm(-1) A = 0.011038 B = 0.003973 C = 0.003010 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2536.142690 B = 7045.988148 C = 9299.420851 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.514 6.514 2 C 0.564 3.436 3 N -0.650 5.650 4 C 0.151 3.849 5 C -0.102 4.102 6 C -0.077 4.077 7 C -0.042 4.042 8 Cl -0.055 7.055 9 C -0.078 4.078 10 C -0.008 4.008 11 C 0.089 3.911 12 N -0.383 5.383 13 N -0.200 5.200 14 N -0.208 5.208 15 N -0.384 5.384 16 C -0.137 4.137 17 C -0.054 4.054 18 C 0.303 3.697 19 O -0.711 6.711 20 O -0.716 6.716 21 C -0.020 4.020 22 C -0.070 4.070 23 C 0.191 3.809 24 F -0.088 7.088 25 H 0.421 0.579 26 H 0.166 0.834 27 H 0.176 0.824 28 H 0.132 0.868 29 H 0.160 0.840 30 H 0.339 0.661 31 H 0.336 0.664 32 H 0.218 0.782 33 H 0.252 0.748 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -15.798 -13.561 -9.176 22.752 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 -0.391 6.391 2 C 0.352 3.648 3 N -0.297 5.297 4 C 0.054 3.946 5 C -0.122 4.122 6 C -0.097 4.097 7 C -0.069 4.069 8 Cl -0.026 7.026 9 C -0.099 4.099 10 C -0.014 4.014 11 C -0.190 4.190 12 N -0.248 5.248 13 N -0.192 5.192 14 N -0.199 5.199 15 N -0.248 5.248 16 C -0.142 4.142 17 C -0.073 4.073 18 C 0.294 3.706 19 O -0.542 6.542 20 O -0.547 6.547 21 C -0.038 4.038 22 C -0.087 4.087 23 C 0.170 3.830 24 F -0.066 7.066 25 H 0.264 0.736 26 H 0.183 0.817 27 H 0.194 0.806 28 H 0.150 0.850 29 H 0.177 0.823 30 H 0.175 0.825 31 H 0.171 0.829 32 H 0.234 0.766 33 H 0.268 0.732 Dipole moment (debyes) X Y Z Total from point charges -17.187 -13.550 -8.631 23.526 hybrid contribution 2.924 1.122 0.146 3.135 sum -14.263 -12.427 -8.484 20.733 Atomic orbital electron populations 1.90834 1.12201 1.86829 1.49241 1.17863 0.87013 0.83109 0.76823 1.43654 1.12505 1.03842 1.69661 1.17838 0.94284 0.84913 0.97564 1.21263 0.92600 0.98928 0.99440 1.21286 1.01267 0.89749 0.97402 1.20733 0.93467 0.89627 1.03121 1.98351 1.75210 1.31855 1.97198 1.20810 0.93347 0.96519 0.99271 1.17379 0.90415 0.95067 0.98546 1.24245 0.98781 0.90247 1.05679 1.74340 1.01749 1.26885 1.21871 1.77946 1.17284 1.10403 1.13528 1.77946 1.14074 1.04709 1.23182 1.74834 1.03337 1.30160 1.16441 1.19548 0.88004 0.94717 1.11883 1.21397 0.90504 1.00277 0.95086 1.28293 0.36303 0.94301 1.11685 1.93381 1.23876 1.36949 1.99986 1.93499 1.23450 1.37743 1.99978 1.22066 0.90607 0.98288 0.92800 1.21706 0.87477 0.99440 1.00086 1.18087 0.78660 0.92099 0.94113 1.91721 1.26155 1.96983 1.91728 0.73611 0.81656 0.80636 0.85045 0.82299 0.82492 0.82918 0.76561 0.73240 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.51 -15.79 12.76 -3.98 -0.05 -15.85 16 2 C 0.56 16.80 7.61 86.74 0.66 17.46 16 3 N -0.65 -23.01 4.69 -305.66 -1.43 -24.44 16 4 C 0.15 5.56 6.31 38.41 0.24 5.80 16 5 C -0.10 -2.98 8.69 22.37 0.19 -2.78 16 6 C -0.08 -1.96 9.81 22.31 0.22 -1.74 16 7 C -0.04 -1.25 6.31 22.31 0.14 -1.11 16 8 Cl -0.06 -1.39 28.95 -2.72 -0.08 -1.47 16 9 C -0.08 -2.93 9.47 22.48 0.21 -2.72 16 10 C -0.01 -0.36 5.89 -19.93 -0.12 -0.47 16 11 C 0.09 4.81 7.87 137.39 1.08 5.89 16 12 N -0.38 -21.30 9.74 -52.26 -0.51 -21.81 16 13 N -0.20 -12.34 13.45 37.02 0.50 -11.84 16 14 N -0.21 -12.94 13.45 37.02 0.50 -12.45 16 15 N -0.38 -22.56 12.15 -52.26 -0.64 -23.20 16 16 C -0.14 -3.11 5.87 -20.08 -0.12 -3.23 16 17 C -0.05 -1.43 9.24 22.74 0.21 -1.22 16 18 C 0.30 7.23 9.79 22.82 0.22 7.46 16 19 O -0.71 -25.40 17.23 -127.47 -2.20 -27.60 16 20 O -0.72 -32.70 17.23 -127.47 -2.20 -34.90 16 21 C -0.02 -0.21 9.74 22.52 0.22 0.01 16 22 C -0.07 -0.31 10.00 22.25 0.22 -0.09 16 23 C 0.19 2.65 7.29 22.77 0.17 2.82 16 24 F -0.09 -1.43 15.54 44.97 0.70 -0.74 16 25 H 0.42 16.36 4.53 -92.71 -0.42 15.94 16 26 H 0.17 4.31 6.21 -2.91 -0.02 4.29 16 27 H 0.18 3.07 8.06 -2.91 -0.02 3.04 16 28 H 0.13 5.23 7.88 -2.91 -0.02 5.21 16 29 H 0.16 5.54 6.11 -2.91 -0.02 5.52 16 30 H 0.34 10.95 8.90 -74.06 -0.66 10.29 16 31 H 0.34 13.52 8.90 -74.06 -0.66 12.86 16 32 H 0.22 1.32 7.76 -2.91 -0.02 1.30 16 33 H 0.25 -1.69 8.06 -2.91 -0.02 -1.71 16 Total: -1.00 -87.76 325.51 -3.71 -91.47 By element: Atomic # 1 Polarization: 58.61 SS G_CDS: -1.87 Total: 56.74 kcal Atomic # 6 Polarization: 22.51 SS G_CDS: 3.56 Total: 26.07 kcal Atomic # 7 Polarization: -92.15 SS G_CDS: -1.58 Total: -93.74 kcal Atomic # 8 Polarization: -73.90 SS G_CDS: -4.44 Total: -78.34 kcal Atomic # 9 Polarization: -1.43 SS G_CDS: 0.70 Total: -0.74 kcal Atomic # 17 Polarization: -1.39 SS G_CDS: -0.08 Total: -1.47 kcal Total: -87.76 -3.71 -91.47 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. REAL300019896644.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 206.257 kcal (2) G-P(sol) polarization free energy of solvation -87.758 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 118.499 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.715 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -91.473 kcal (6) G-S(sol) free energy of system = (1) + (5) 114.784 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.93 seconds