Wall clock time and date at job start Mon Jan 13 2020 20:19:18 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 * 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 1.21564 * 1 3 3 C 1.47783 * 119.99614 * 2 1 4 4 C 1.39294 * 120.09888 * 225.08800 * 3 2 1 5 5 C 1.39150 * 119.74640 * 180.02562 * 4 3 2 6 Xx 1.57003 * 120.03248 * 179.97438 * 5 4 3 7 6 O 1.42003 * 119.99768 * 359.97438 * 6 5 4 8 7 O 1.41997 * 120.00224 * 180.02562 * 6 5 4 9 8 C 1.39552 * 119.93626 * 0.25261 * 5 4 3 10 9 C 1.37998 * 120.19318 * 359.46935 * 9 5 4 11 10 C 1.38283 * 120.25547 * 0.55575 * 10 9 5 12 11 Cl 1.73606 * 119.96981 * 179.71731 * 11 10 9 13 12 N 1.34778 * 120.00272 * 180.02562 * 2 1 3 14 13 C 1.47023 * 125.64432 * 185.24834 * 13 2 1 15 14 C 1.54328 * 107.26529 * 178.89868 * 14 13 2 16 15 C 1.55156 * 102.94322 * 337.80736 * 15 14 13 17 16 C 1.52997 * 111.00517 * 153.57909 * 16 15 14 18 17 C 1.50696 * 109.47471 * 174.99840 * 17 16 15 19 18 N 1.32102 * 126.53703 * 269.68338 * 18 17 16 20 19 N 1.28937 * 107.64503 * 179.86984 * 19 18 17 21 20 N 1.28781 * 108.89244 * 0.39675 * 20 19 18 22 21 N 1.28945 * 108.89187 * 359.75469 * 21 20 19 23 22 C 1.47417 * 125.64591 * 4.92993 * 13 2 1 24 23 H 1.08003 * 120.12930 * 0.02562 * 4 3 2 25 24 H 0.96696 * 113.99857 * 180.02562 * 7 6 5 26 25 H 0.96705 * 113.99806 * 359.97438 * 8 6 5 27 26 H 1.08003 * 119.90422 * 179.74648 * 9 5 4 28 27 H 1.07998 * 119.87512 * 180.25731 * 10 9 5 29 28 H 1.08995 * 109.88268 * 298.31291 * 14 13 2 30 29 H 1.08994 * 109.88349 * 59.32756 * 14 13 2 31 30 H 1.09001 * 110.72186 * 96.17212 * 15 14 13 32 31 H 1.09002 * 110.72090 * 219.26214 * 15 14 13 33 32 H 1.09005 * 111.00151 * 277.42742 * 16 15 14 34 33 H 1.09009 * 109.46825 * 294.99861 * 17 16 15 35 34 H 1.09008 * 109.47479 * 54.99523 * 17 16 15 36 35 H 1.08999 * 110.37485 * 323.01139 * 23 13 2 37 36 H 1.09005 * 110.36215 * 85.33681 * 23 13 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 1.2156 0.0000 0.0000 3 6 1.9545 1.2799 0.0000 4 6 3.0406 1.4595 -0.8535 5 6 3.7313 2.6674 -0.8470 6 8 5.3612 1.8332 -2.6796 7 8 5.6616 4.1096 -1.7982 8 6 3.3373 3.6904 0.0166 9 6 2.2574 3.5118 0.8570 10 6 1.5655 2.3145 0.8575 11 17 0.2126 2.0951 1.9231 12 7 1.8896 -1.1672 -0.0005 13 6 3.3484 -1.3143 0.1087 14 6 3.6589 -2.8259 0.0917 15 6 2.3174 -3.4613 0.5435 16 6 2.1725 -4.8831 -0.0029 17 6 0.9209 -5.5104 0.5546 18 7 0.8233 -6.2161 1.6671 19 7 -0.4090 -6.5728 1.7967 20 7 -1.0817 -6.1195 0.7965 21 7 -0.2866 -5.4645 0.0211 22 6 1.2856 -2.5079 -0.1041 23 1 3.3454 0.6643 -1.5177 24 1 6.1244 2.0549 -3.2304 25 1 5.3135 4.7579 -1.1708 26 1 3.8764 4.6262 0.0241 27 1 1.9544 4.3084 1.5202 28 1 3.8344 -0.8265 -0.7362 29 1 3.6966 -0.8724 1.0422 30 1 3.9219 -3.1543 -0.9138 31 1 4.4573 -3.0635 0.7947 32 1 2.2262 -3.4507 1.6296 33 1 2.1088 -4.8496 -1.0906 34 1 3.0385 -5.4757 0.2922 35 1 0.3423 -2.5423 0.4410 36 1 1.1304 -2.7743 -1.1496 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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) 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 REAL300019917438.mol2 37 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 20:19:18 Heat of formation + Delta-G solvation = 121.390529 kcal Electronic energy + Delta-G solvation = -26368.137110 eV Core-core repulsion = 22149.239761 eV Total energy + Delta-G solvation = -4218.897349 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 323.092 amu Computer time = 1.72 seconds Orbital eigenvalues (eV) -43.33581 -41.95519 -40.27514 -38.81150 -37.87198 -35.04986 -33.49797 -33.29605 -32.99399 -32.84966 -31.94785 -31.75110 -30.16516 -27.88072 -25.71912 -24.10377 -23.73634 -22.92595 -22.08513 -21.12261 -20.85441 -18.87047 -18.28315 -17.78731 -17.04019 -16.88363 -16.38448 -15.95159 -15.93904 -15.65103 -15.60015 -15.28386 -15.11672 -14.79212 -14.54724 -14.31543 -14.15337 -13.85113 -13.63375 -13.39648 -13.13174 -13.05739 -12.41841 -12.37839 -12.24799 -11.84113 -11.70556 -11.61865 -11.42681 -11.39104 -11.17214 -10.89497 -10.67263 -10.64896 -10.53291 -10.21897 -9.88659 -9.87571 -6.81580 -3.09027 -1.01896 -0.72863 0.62823 1.16497 1.51766 1.81998 2.16068 2.22514 2.74124 2.88119 3.06538 3.19955 3.42495 3.53316 3.65878 3.75946 3.95330 4.01164 4.09896 4.22154 4.30740 4.34128 4.42072 4.48872 4.56039 4.66384 4.72867 4.76701 4.78369 4.90936 5.05733 5.12231 5.27862 5.48760 5.65934 6.02503 6.15175 6.19393 6.33252 6.58836 6.70165 9.05651 Molecular weight = 323.09amu Principal moments of inertia in cm(-1) A = 0.015479 B = 0.003666 C = 0.003108 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1808.491894 B = 7636.084833 C = 9005.700495 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.545 6.545 2 C 0.566 3.434 3 C -0.081 4.081 4 C -0.067 4.067 5 C 0.263 3.737 6 O -0.616 6.616 7 O -0.699 6.699 8 C -0.055 4.055 9 C -0.043 4.043 10 C 0.002 3.998 11 Cl -0.020 7.020 12 N -0.606 5.606 13 C 0.086 3.914 14 C -0.111 4.111 15 C -0.082 4.082 16 C 0.010 3.990 17 C 0.065 3.935 18 N -0.410 5.410 19 N -0.225 5.225 20 N -0.226 5.226 21 N -0.405 5.405 22 C 0.124 3.876 23 H 0.178 0.822 24 H 0.354 0.646 25 H 0.331 0.669 26 H 0.222 0.778 27 H 0.228 0.772 28 H 0.095 0.905 29 H 0.092 0.908 30 H 0.101 0.899 31 H 0.114 0.886 32 H 0.065 0.935 33 H 0.089 0.911 34 H 0.099 0.901 35 H 0.034 0.966 36 H 0.074 0.926 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.108 26.356 0.545 29.441 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 -0.423 6.423 2 C 0.353 3.647 3 C -0.085 4.085 4 C -0.085 4.085 5 C 0.250 3.750 6 O -0.449 6.449 7 O -0.523 6.523 8 C -0.072 4.072 9 C -0.061 4.061 10 C -0.026 4.026 11 Cl 0.010 6.990 12 N -0.339 5.339 13 C -0.035 4.035 14 C -0.149 4.149 15 C -0.102 4.102 16 C -0.031 4.031 17 C -0.218 4.218 18 N -0.274 5.274 19 N -0.217 5.217 20 N -0.218 5.218 21 N -0.269 5.269 22 C 0.002 3.998 23 H 0.195 0.805 24 H 0.191 0.809 25 H 0.166 0.834 26 H 0.238 0.762 27 H 0.244 0.756 28 H 0.113 0.887 29 H 0.110 0.890 30 H 0.119 0.881 31 H 0.132 0.868 32 H 0.084 0.916 33 H 0.108 0.892 34 H 0.117 0.883 35 H 0.052 0.948 36 H 0.093 0.907 Dipole moment (debyes) X Y Z Total from point charges 11.098 25.253 0.955 27.601 hybrid contribution 0.833 0.124 -0.856 1.201 sum 11.931 25.378 0.099 28.043 Atomic orbital electron populations 1.90905 1.14153 1.86739 1.50550 1.17780 0.86465 0.82894 0.77556 1.19304 0.95170 0.95220 0.98852 1.21321 0.90562 0.97967 0.98624 1.28929 0.69292 0.94853 0.81895 1.93358 1.53421 1.35851 1.62249 1.94054 1.58446 1.37264 1.62566 1.22400 0.94794 1.00656 0.89387 1.21638 0.90514 0.96184 0.97758 1.21661 0.92461 0.94891 0.93630 1.98504 1.41713 1.97125 1.61706 1.48545 1.09686 1.05039 1.70585 1.22619 0.78022 0.99018 1.03817 1.22749 0.95707 0.91647 1.04791 1.22110 0.95843 0.92687 0.99606 1.19619 0.90107 0.93530 0.99824 1.26318 0.97004 1.04160 0.94353 1.74541 1.13828 1.18255 1.20728 1.77880 0.98658 1.23996 1.21120 1.77898 1.27637 1.14243 1.02023 1.74572 1.01789 1.22029 1.28515 1.22087 0.96287 0.80636 1.00821 0.80499 0.80884 0.83422 0.76183 0.75590 0.88740 0.88978 0.88067 0.86799 0.91644 0.89239 0.88255 0.94773 0.90732 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 -0.55 -19.68 15.83 -3.92 -0.06 -19.74 16 2 C 0.57 15.30 6.98 86.77 0.61 15.91 16 3 C -0.08 -1.38 5.38 -20.10 -0.11 -1.49 16 4 C -0.07 -0.95 8.13 22.74 0.18 -0.76 16 5 C 0.26 3.16 9.79 22.81 0.22 3.38 16 6 O -0.62 -17.39 17.23 -127.47 -2.20 -19.59 16 7 O -0.70 -18.31 17.83 -127.47 -2.27 -20.58 16 8 C -0.05 -0.12 9.62 22.53 0.22 0.10 16 9 C -0.04 -0.08 9.80 22.22 0.22 0.14 16 10 C 0.00 0.02 6.34 22.68 0.14 0.16 16 11 Cl -0.02 -0.36 27.00 -2.72 -0.07 -0.44 16 12 N -0.61 -15.81 3.33 -815.71 -2.71 -18.52 16 13 C 0.09 1.47 5.92 86.73 0.51 1.99 16 14 C -0.11 -1.99 6.42 31.78 0.20 -1.78 16 15 C -0.08 -2.47 2.98 -9.48 -0.03 -2.49 16 16 C 0.01 0.36 5.36 29.85 0.16 0.52 16 17 C 0.06 3.43 7.36 138.59 1.02 4.45 16 18 N -0.41 -24.31 12.43 -51.30 -0.64 -24.95 16 19 N -0.22 -14.48 13.47 37.02 0.50 -13.98 16 20 N -0.23 -14.64 13.47 37.02 0.50 -14.14 16 21 N -0.41 -24.16 12.43 -51.30 -0.64 -24.80 16 22 C 0.12 4.20 6.15 86.78 0.53 4.73 16 23 H 0.18 2.76 5.89 -2.91 -0.02 2.74 16 24 H 0.35 8.99 9.20 -74.06 -0.68 8.31 16 25 H 0.33 4.72 7.10 -74.05 -0.53 4.19 16 26 H 0.22 -1.23 6.48 -2.91 -0.02 -1.25 16 27 H 0.23 -1.47 8.06 -2.91 -0.02 -1.49 16 28 H 0.09 1.26 5.76 -2.39 -0.01 1.24 16 29 H 0.09 1.24 8.14 -2.39 -0.02 1.22 16 30 H 0.10 1.51 8.04 -2.39 -0.02 1.49 16 31 H 0.11 1.52 8.14 -2.39 -0.02 1.50 16 32 H 0.07 2.26 8.14 -2.38 -0.02 2.24 16 33 H 0.09 2.92 7.96 -2.38 -0.02 2.90 16 34 H 0.10 3.14 8.14 -2.38 -0.02 3.12 16 35 H 0.03 1.49 7.99 -2.39 -0.02 1.47 16 36 H 0.07 2.55 7.90 -2.38 -0.02 2.53 16 Total: -1.00 -96.52 330.20 -5.14 -101.66 By element: Atomic # 1 Polarization: 31.66 SS G_CDS: -1.43 Total: 30.23 kcal Atomic # 6 Polarization: 20.96 SS G_CDS: 3.89 Total: 24.85 kcal Atomic # 7 Polarization: -93.40 SS G_CDS: -2.99 Total: -96.39 kcal Atomic # 8 Polarization: -55.38 SS G_CDS: -4.53 Total: -59.91 kcal Atomic # 17 Polarization: -0.36 SS G_CDS: -0.07 Total: -0.44 kcal Total: -96.52 -5.14 -101.66 kcal The number of atoms in the molecule is 36 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. REAL300019917438.mol2 37 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 223.054 kcal (2) G-P(sol) polarization free energy of solvation -96.519 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 126.535 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.144 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -101.663 kcal (6) G-S(sol) free energy of system = (1) + (5) 121.391 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.72 seconds