Wall clock time and date at job start Mon Jan 13 2020 20:21:10 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 1.21582 * 1 3 3 N 1.34772 * 119.99601 * 2 1 4 4 C 1.39674 * 120.00458 * 354.50176 * 3 2 1 5 5 C 1.38695 * 120.12288 * 334.98571 * 4 3 2 6 6 C 1.38290 * 120.02957 * 179.97438 * 5 4 3 7 7 Cl 1.73602 * 119.85986 * 180.02562 * 6 5 4 8 8 C 1.38487 * 120.28666 * 0.02673 * 6 5 4 9 9 C 1.38054 * 120.24833 * 359.95430 * 8 6 5 10 10 C 1.39202 * 119.96631 * 359.76807 * 9 8 6 11 11 C 1.48396 * 120.13962 * 180.27974 * 10 9 8 12 12 N 1.32879 * 126.66294 * 179.97438 * 11 10 9 13 13 N 1.28928 * 107.54475 * 179.83165 * 12 11 10 14 14 N 1.28732 * 109.11810 * 0.43370 * 13 12 11 15 15 N 1.28926 * 109.11434 * 359.72564 * 14 13 12 16 16 C 1.47684 * 120.00156 * 180.27188 * 2 1 3 17 17 C 1.39293 * 120.10755 * 179.72079 * 16 2 1 18 18 C 1.39151 * 119.75503 * 179.77250 * 17 16 2 19 Xx 1.56995 * 120.01542 * 180.25270 * 18 17 16 20 19 O 1.42001 * 120.00048 * 180.25295 * 19 18 17 21 20 O 1.42000 * 120.00126 * 0.25291 * 19 18 17 22 21 C 1.39623 * 119.97169 * 0.50813 * 18 17 16 23 22 C 1.37898 * 120.21496 * 359.74561 * 22 18 17 24 23 C 1.38475 * 120.25225 * 0.02562 * 23 22 18 25 24 F 1.35106 * 119.99326 * 179.97438 * 24 23 22 26 25 H 0.97007 * 119.99986 * 174.50605 * 3 2 1 27 26 H 1.08005 * 119.98726 * 359.97438 * 5 4 3 28 27 H 1.07995 * 119.87473 * 179.97438 * 8 6 5 29 28 H 1.07999 * 120.01336 * 180.02562 * 9 8 6 30 29 H 1.08003 * 120.12622 * 0.02679 * 17 16 2 31 30 H 0.96695 * 113.99951 * 179.97438 * 20 19 18 32 31 H 0.96701 * 113.99807 * 179.97438 * 21 19 18 33 32 H 1.07991 * 119.89115 * 179.72053 * 22 18 17 34 33 H 1.08007 * 119.87216 * 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 1.8896 1.1672 0.0000 4 6 1.1961 2.3741 -0.1159 5 6 -0.0468 2.4064 -0.7307 6 6 -0.7320 3.6022 -0.8439 7 17 -2.2877 3.6375 -1.6136 8 6 -0.1826 4.7718 -0.3459 9 6 1.0535 4.7530 0.2685 10 6 1.7498 3.5541 0.3933 11 6 3.0760 3.5284 1.0586 12 7 3.8483 2.4638 1.2478 13 7 4.9135 2.8596 1.8567 14 7 4.8341 4.1276 2.0640 15 7 3.7194 4.5646 1.5859 16 6 1.9543 -1.2789 -0.0061 17 6 3.3472 -1.2815 -0.0120 18 6 4.0356 -2.4908 -0.0129 19 8 6.3076 -3.7351 -0.0198 20 8 6.3233 -1.2757 -0.0077 21 6 3.3295 -3.6953 -0.0186 22 6 1.9505 -3.6914 -0.0181 23 6 1.2563 -2.4933 -0.0124 24 9 -0.0948 -2.4955 -0.0125 25 1 2.8563 1.1692 0.0804 26 1 -0.4797 1.4972 -1.1212 27 1 -0.7233 5.7021 -0.4383 28 1 1.4782 5.6673 0.6559 29 1 3.8910 -0.3484 -0.0117 30 1 7.2699 -3.6401 -0.0201 31 1 7.2844 -1.3829 -0.0082 32 1 3.8650 -4.6331 -0.0239 33 1 1.4099 -4.6264 -0.0230 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 REAL300019922055.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 20:21:10 Heat of formation + Delta-G solvation = 116.266712 kcal Electronic energy + Delta-G solvation = -29334.582390 eV Core-core repulsion = 24572.405696 eV Total energy + Delta-G solvation = -4762.176693 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) -50.42655 -43.54842 -42.18071 -40.62815 -39.50315 -37.59875 -36.12218 -33.66530 -33.45163 -33.26973 -33.08224 -32.67654 -31.79812 -31.01557 -30.08065 -26.23719 -24.85779 -24.63143 -23.69760 -22.67237 -21.93486 -21.75789 -19.74392 -18.86669 -18.60611 -17.94134 -17.54215 -17.34068 -16.70197 -16.57673 -16.34832 -16.12988 -16.01356 -15.88857 -15.35530 -15.22674 -15.13776 -14.99057 -14.83320 -14.65785 -14.45419 -14.17932 -13.36433 -13.22956 -13.14792 -12.87013 -12.59011 -12.04070 -11.67669 -11.48009 -11.41812 -11.35354 -11.31838 -11.11916 -10.92640 -10.91971 -10.81014 -10.70741 -10.24376 -9.65133 -9.02864 -6.60672 -3.15663 -1.26459 -0.91053 -0.23377 0.11483 0.99823 1.09059 1.54789 1.78043 1.94591 1.97542 2.29560 2.48347 2.76245 2.77142 2.97097 3.12419 3.22117 3.58387 3.68386 3.98611 4.00857 4.05977 4.11075 4.18116 4.23932 4.50350 4.59645 4.69298 4.82620 4.88066 5.09063 5.10988 5.33349 5.43747 5.58883 5.66808 5.97700 6.14508 6.34655 6.53513 6.57275 8.78268 Molecular weight = 349.05amu Principal moments of inertia in cm(-1) A = 0.008908 B = 0.004601 C = 0.003150 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3142.542303 B = 6084.647503 C = 8885.523832 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.512 6.512 2 C 0.559 3.441 3 N -0.651 5.651 4 C 0.162 3.838 5 C -0.124 4.124 6 C -0.014 4.014 7 Cl -0.049 7.049 8 C -0.108 4.108 9 C -0.066 4.066 10 C -0.021 4.021 11 C 0.092 3.908 12 N -0.393 5.393 13 N -0.200 5.200 14 N -0.205 5.205 15 N -0.379 5.379 16 C -0.138 4.138 17 C -0.056 4.056 18 C 0.304 3.696 19 O -0.706 6.706 20 O -0.721 6.721 21 C -0.019 4.019 22 C -0.068 4.068 23 C 0.192 3.808 24 F -0.089 7.089 25 H 0.425 0.575 26 H 0.161 0.839 27 H 0.172 0.828 28 H 0.144 0.856 29 H 0.158 0.842 30 H 0.341 0.659 31 H 0.336 0.664 32 H 0.220 0.780 33 H 0.253 0.747 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -15.143 -14.149 -7.955 22.199 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 -0.390 6.390 2 C 0.348 3.652 3 N -0.300 5.300 4 C 0.064 3.936 5 C -0.144 4.144 6 C -0.043 4.043 7 Cl -0.020 7.020 8 C -0.127 4.127 9 C -0.086 4.086 10 C -0.027 4.027 11 C -0.187 4.187 12 N -0.258 5.258 13 N -0.191 5.191 14 N -0.197 5.197 15 N -0.243 5.243 16 C -0.142 4.142 17 C -0.074 4.074 18 C 0.295 3.705 19 O -0.537 6.537 20 O -0.551 6.551 21 C -0.036 4.036 22 C -0.085 4.085 23 C 0.171 3.829 24 F -0.066 7.066 25 H 0.271 0.729 26 H 0.178 0.822 27 H 0.190 0.810 28 H 0.162 0.838 29 H 0.175 0.825 30 H 0.177 0.823 31 H 0.171 0.829 32 H 0.236 0.764 33 H 0.269 0.731 Dipole moment (debyes) X Y Z Total from point charges -16.581 -14.193 -7.491 23.076 hybrid contribution 2.718 0.797 -0.017 2.833 sum -13.863 -13.396 -7.508 20.688 Atomic orbital electron populations 1.90822 1.12370 1.86855 1.48963 1.17963 0.87036 0.83291 0.76929 1.43906 1.13137 1.03852 1.69081 1.17541 0.93407 0.84533 0.98164 1.21077 0.93360 0.99260 1.00738 1.20767 0.89011 0.94319 1.00167 1.98356 1.25416 1.98788 1.79392 1.21186 0.94701 0.98423 0.98431 1.21064 0.93810 0.96490 0.97286 1.17614 0.90701 0.94473 0.99930 1.24290 0.98869 0.88508 1.07075 1.74144 1.02239 1.29103 1.20319 1.77934 1.17186 1.07013 1.16954 1.77942 1.14119 1.05693 1.21944 1.74815 1.03369 1.29646 1.16457 1.19527 0.88082 0.94584 1.12055 1.21359 0.90433 1.00281 0.95340 1.28289 0.36403 0.94215 1.11559 1.93378 1.24011 1.36323 1.99983 1.93495 1.23489 1.38189 1.99975 1.22086 0.90555 0.98308 0.92653 1.21724 0.87501 0.99369 0.99933 1.18107 0.78659 0.92097 0.94076 1.91725 1.26204 1.96981 1.91712 0.72922 0.82157 0.81048 0.83785 0.82460 0.82350 0.82876 0.76382 0.73132 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 -16.75 12.50 -3.97 -0.05 -16.80 16 2 C 0.56 17.43 7.57 86.74 0.66 18.09 16 3 N -0.65 -24.16 4.95 -305.71 -1.51 -25.67 16 4 C 0.16 6.18 6.43 38.41 0.25 6.43 16 5 C -0.12 -4.02 8.48 22.39 0.19 -3.83 16 6 C -0.01 -0.41 6.32 22.34 0.14 -0.27 16 7 Cl -0.05 -1.13 28.95 -2.72 -0.08 -1.21 16 8 C -0.11 -2.99 9.81 22.29 0.22 -2.77 16 9 C -0.07 -2.31 9.69 22.46 0.22 -2.09 16 10 C -0.02 -0.91 5.89 -19.93 -0.12 -1.03 16 11 C 0.09 4.88 7.88 137.39 1.08 5.96 16 12 N -0.39 -21.91 9.58 -52.26 -0.50 -22.41 16 13 N -0.20 -12.23 13.45 37.02 0.50 -11.73 16 14 N -0.21 -12.64 13.45 37.02 0.50 -12.14 16 15 N -0.38 -21.83 12.15 -52.26 -0.64 -22.46 16 16 C -0.14 -3.19 5.87 -20.08 -0.12 -3.31 16 17 C -0.06 -1.47 9.23 22.74 0.21 -1.26 16 18 C 0.30 7.14 9.79 22.82 0.22 7.37 16 19 O -0.71 -24.72 17.23 -127.47 -2.20 -26.92 16 20 O -0.72 -32.65 17.23 -127.47 -2.20 -34.85 16 21 C -0.02 -0.19 9.74 22.52 0.22 0.03 16 22 C -0.07 -0.29 10.00 22.25 0.22 -0.07 16 23 C 0.19 2.71 7.29 22.77 0.17 2.88 16 24 F -0.09 -1.50 15.54 44.97 0.70 -0.80 16 25 H 0.43 17.32 4.01 -92.70 -0.37 16.94 16 26 H 0.16 5.05 5.79 -2.91 -0.02 5.03 16 27 H 0.17 3.45 8.06 -2.91 -0.02 3.43 16 28 H 0.14 5.04 7.88 -2.91 -0.02 5.02 16 29 H 0.16 5.48 6.12 -2.91 -0.02 5.46 16 30 H 0.34 10.73 8.90 -74.06 -0.66 10.07 16 31 H 0.34 13.38 8.90 -74.06 -0.66 12.72 16 32 H 0.22 1.19 7.76 -2.92 -0.02 1.17 16 33 H 0.25 -1.75 8.06 -2.91 -0.02 -1.77 16 Total: -1.00 -87.06 324.52 -3.73 -90.79 By element: Atomic # 1 Polarization: 59.89 SS G_CDS: -1.82 Total: 58.07 kcal Atomic # 6 Polarization: 22.57 SS G_CDS: 3.56 Total: 26.13 kcal Atomic # 7 Polarization: -92.76 SS G_CDS: -1.65 Total: -94.42 kcal Atomic # 8 Polarization: -74.12 SS G_CDS: -4.44 Total: -78.57 kcal Atomic # 9 Polarization: -1.50 SS G_CDS: 0.70 Total: -0.80 kcal Atomic # 17 Polarization: -1.13 SS G_CDS: -0.08 Total: -1.21 kcal Total: -87.06 -3.73 -90.79 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. REAL300019922055.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 207.058 kcal (2) G-P(sol) polarization free energy of solvation -87.057 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 120.001 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.734 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -90.791 kcal (6) G-S(sol) free energy of system = (1) + (5) 116.267 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.93 seconds