Wall clock time and date at job start Wed Jan 15 2020 13:31:55 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 1.21283 * 1 3 3 C 1.50700 * 119.99803 * 2 1 4 Xx 1.80997 * 109.47151 * 359.97438 * 3 2 1 5 4 F 4.17178 * 69.38129 * 0.02562 * 2 1 3 6 5 F 1.60999 * 89.99917 * 315.00002 * 4 3 2 7 6 F 1.61006 * 90.00087 * 134.99751 * 4 3 2 8 7 F 1.61006 * 90.00080 * 45.00098 * 4 3 2 9 8 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 10 9 N 1.34777 * 120.00463 * 179.72122 * 2 1 3 11 10 C 1.46924 * 120.63166 * 180.27601 * 10 2 1 12 11 C 1.53189 * 108.77084 * 126.39787 * 11 10 2 13 12 C 1.53045 * 109.31702 * 54.63555 * 12 11 10 14 13 C 1.53042 * 109.53396 * 298.63452 * 13 12 11 15 14 H 1.08997 * 109.49734 * 301.40674 * 14 13 12 16 15 N 1.46503 * 109.49232 * 181.34746 * 14 13 12 17 16 C 1.34778 * 120.00204 * 84.99937 * 16 14 13 18 17 O 1.21594 * 119.99924 * 359.97438 * 17 16 14 19 18 C 1.47506 * 120.00034 * 179.97438 * 17 16 14 20 19 N 1.31172 * 122.58031 * 0.29263 * 19 17 16 21 20 S 1.56194 * 108.93803 * 179.97438 * 20 19 17 22 21 N 1.69345 * 97.39777 * 0.02562 * 21 20 19 23 22 C 1.30919 * 106.29732 * 359.74963 * 22 21 20 24 23 O 1.35793 * 123.73613 * 180.02562 * 23 22 21 25 24 C 1.46924 * 120.62813 * 0.02562 * 10 2 1 26 25 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 27 26 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 28 27 H 1.09000 * 109.58549 * 246.18482 * 11 10 2 29 28 H 1.08994 * 109.58708 * 6.60896 * 11 10 2 30 29 H 1.09005 * 109.49512 * 174.58718 * 12 11 10 31 30 H 1.09004 * 109.50034 * 294.67826 * 12 11 10 32 31 H 1.09002 * 109.45537 * 58.65415 * 13 12 11 33 32 H 1.09000 * 109.45894 * 178.60916 * 13 12 11 34 33 H 0.97006 * 119.99821 * 264.99760 * 16 14 13 35 34 H 1.09011 * 109.65854 * 353.52944 * 25 10 2 36 35 H 1.08997 * 109.26852 * 113.80186 * 25 10 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 9 -0.2562 3.9046 0.0017 5 9 -0.0747 1.9407 -1.1394 6 9 1.6549 3.4209 1.1379 7 9 -0.0757 1.9413 1.1376 8 9 1.6557 3.4205 -1.1390 9 7 1.8868 -1.1671 0.0057 10 6 3.3560 -1.1832 0.0118 11 6 3.8346 -2.0463 1.1834 12 6 3.1912 -3.4317 1.0876 13 6 1.6694 -3.2965 1.1773 14 1 1.4019 -2.8142 2.1174 15 7 1.0563 -4.6257 1.1178 16 6 0.9276 -5.3594 2.2410 17 8 1.3209 -4.9184 3.3037 18 6 0.3097 -6.6975 2.1812 19 7 -0.1266 -7.2246 1.0621 20 16 -0.7151 -8.6396 1.3638 21 7 -0.4244 -8.6454 3.0321 22 6 0.1490 -7.5015 3.3091 23 8 0.5370 -7.1353 4.5578 24 6 1.1663 -2.4476 0.0113 25 1 2.5930 1.3630 0.8901 26 1 2.5930 1.3630 -0.8899 27 1 3.7207 -1.6041 -0.9251 28 1 3.7320 -0.1669 0.1291 29 1 4.9194 -2.1454 1.1430 30 1 3.5466 -1.5757 2.1235 31 1 3.4596 -3.8916 0.1365 32 1 3.5494 -4.0558 1.9063 33 1 0.7428 -4.9777 0.2700 34 1 0.0974 -2.2664 0.1258 35 1 1.3521 -2.9690 -0.9276 RHF calculation, no. of doubly occupied orbitals= 66 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300032177807.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 13:31:55 Heat of formation + Delta-G solvation = 231.147999 kcal Electronic energy + Delta-G solvation = -33280.506564 eV Core-core repulsion = 27448.961792 eV Total energy + Delta-G solvation = -5831.544773 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 26.74 seconds Orbital eigenvalues (eV) -44.32916 -43.97880 -43.87583 -43.60126 -43.19291 -41.94349 -41.24504 -39.71958 -38.56808 -36.05019 -34.79958 -33.60278 -32.42280 -32.02097 -30.13912 -27.29696 -26.49848 -24.22654 -22.83232 -21.81775 -21.05521 -20.31922 -19.56461 -18.97711 -18.53642 -17.56639 -17.28554 -16.93041 -16.65436 -15.77113 -15.62087 -15.47875 -15.23212 -15.19257 -15.00052 -14.88756 -14.63664 -14.56032 -14.46908 -14.28637 -14.00012 -13.90141 -13.88836 -13.76508 -13.55541 -13.47043 -13.28282 -13.03269 -13.01156 -12.61579 -12.60196 -12.38682 -12.37322 -12.26355 -12.14006 -11.92545 -11.80061 -11.40311 -11.33738 -11.02625 -10.88947 -10.60416 -10.31852 -10.03071 -9.90065 -8.59635 -5.06796 -4.56656 -2.80862 -0.45231 0.69787 0.75710 0.95815 1.29684 1.53823 2.07476 2.42185 2.46631 2.92172 3.07395 3.49069 3.66650 3.76172 3.85089 3.87823 4.03962 4.18396 4.34219 4.46083 4.58708 4.61703 4.62707 4.69376 4.91676 5.10233 5.20424 5.29050 5.45743 5.69193 6.16185 6.32597 6.52032 7.07358 7.19899 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.019116 B = 0.002323 C = 0.002268 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1464.392367 B =12052.498803 C =12341.502857 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.497 6.497 2 C 0.459 3.541 3 C 0.394 3.606 4 F -0.119 7.119 5 F -0.157 7.157 6 F -0.290 7.290 7 F -0.200 7.200 8 F -0.140 7.140 9 N -0.579 5.579 10 C 0.085 3.915 11 C -0.132 4.132 12 C -0.133 4.133 13 C 0.129 3.871 14 H 0.058 0.942 15 N -0.699 5.699 16 C 0.607 3.393 17 O -0.551 6.551 18 C -0.085 4.085 19 N -0.469 5.469 20 S 0.516 5.484 21 N -0.644 5.644 22 C 0.354 3.646 23 O -0.732 6.732 24 C 0.118 3.882 25 H 0.236 0.764 26 H 0.259 0.741 27 H 0.134 0.866 28 H 0.136 0.864 29 H 0.120 0.880 30 H 0.064 0.936 31 H 0.097 0.903 32 H 0.039 0.961 33 H 0.417 0.583 34 H 0.081 0.919 35 H 0.124 0.876 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 14.746 14.946 -20.595 29.410 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 -0.373 6.373 2 C 0.244 3.756 3 C 0.352 3.648 4 F -0.119 7.119 5 F -0.156 7.156 6 F -0.289 7.289 7 F -0.198 7.198 8 F -0.139 7.139 9 N -0.313 5.313 10 C -0.034 4.034 11 C -0.170 4.170 12 C -0.172 4.172 13 C 0.024 3.976 14 H 0.077 0.923 15 N -0.353 5.353 16 C 0.389 3.611 17 O -0.427 6.427 18 C -0.274 4.274 19 N -0.318 5.318 20 S 0.556 5.444 21 N -0.518 5.518 22 C 0.138 3.862 23 O -0.644 6.644 24 C -0.005 4.005 25 H 0.252 0.748 26 H 0.276 0.724 27 H 0.152 0.848 28 H 0.153 0.847 29 H 0.138 0.862 30 H 0.083 0.917 31 H 0.115 0.885 32 H 0.058 0.942 33 H 0.254 0.746 34 H 0.099 0.901 35 H 0.142 0.858 Dipole moment (debyes) X Y Z Total from point charges 13.743 13.989 -20.442 28.327 hybrid contribution -0.539 1.024 1.383 1.803 sum 13.203 15.013 -19.059 27.622 Atomic orbital electron populations 1.91068 1.14897 1.83107 1.48191 1.20829 0.89333 0.86029 0.79381 1.32554 0.60387 0.54877 1.16991 1.99965 1.91896 1.34097 1.85924 1.99930 1.73278 1.44208 1.98179 1.99931 1.99881 1.88745 1.40299 1.99907 1.97119 1.32885 1.89928 1.99944 1.71399 1.75172 1.67369 1.48097 1.09221 1.02616 1.71399 1.22763 0.74393 1.03957 1.02241 1.21965 1.02996 0.93242 0.98839 1.21988 0.92297 0.99481 1.03414 1.21296 0.94808 0.82026 0.99442 0.92327 1.45493 1.62721 1.17396 1.09712 1.16873 0.77731 0.82458 0.84069 1.90783 1.49832 1.70988 1.31050 1.22552 1.13857 1.01449 0.89543 1.71931 1.14198 1.14990 1.30725 1.80996 1.50687 1.09982 1.02737 1.77083 1.37909 1.26506 1.10282 1.21188 0.86043 0.86124 0.92859 1.93851 1.69093 1.82130 1.19344 1.21735 0.97661 0.82172 0.98904 0.74793 0.72450 0.84815 0.84679 0.86188 0.91738 0.88476 0.94219 0.74570 0.90086 0.85838 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 545. 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 -0.50 -12.13 11.88 -3.04 -0.04 -12.17 16 2 C 0.46 4.64 7.02 87.66 0.62 5.26 16 3 C 0.39 0.61 3.82 71.24 0.27 0.88 16 4 F -0.12 -4.18 16.66 44.97 0.75 -3.44 16 5 F -0.16 -4.28 13.72 44.97 0.62 -3.66 16 6 F -0.29 -7.25 15.87 44.97 0.71 -6.54 16 7 F -0.20 -6.44 13.70 44.97 0.62 -5.82 16 8 F -0.14 -2.66 15.88 44.97 0.71 -1.95 16 9 N -0.58 -3.02 2.98 -819.76 -2.44 -5.46 16 10 C 0.09 -0.45 6.35 86.36 0.55 0.10 16 11 C -0.13 -0.45 6.08 30.67 0.19 -0.27 16 12 C -0.13 -1.97 5.46 30.62 0.17 -1.80 16 13 C 0.13 2.78 2.59 44.92 0.12 2.89 16 14 H 0.06 1.71 7.58 -2.39 -0.02 1.69 16 15 N -0.70 -21.03 5.08 -446.05 -2.26 -23.29 16 16 C 0.61 28.00 7.77 86.69 0.67 28.67 16 17 O -0.55 -30.56 15.39 13.48 0.21 -30.35 16 18 C -0.09 -4.35 6.69 41.98 0.28 -4.07 16 19 N -0.47 -19.40 10.83 -77.90 -0.84 -20.25 16 20 S 0.52 20.77 24.20 -56.49 -1.37 19.40 16 21 N -0.64 -36.42 12.18 -177.23 -2.16 -38.58 16 22 C 0.35 22.26 8.19 85.12 0.70 22.95 16 23 O -0.73 -55.20 17.64 -73.74 -1.30 -56.50 16 24 C 0.12 1.52 5.88 86.22 0.51 2.03 16 25 H 0.24 -2.09 7.19 -2.38 -0.02 -2.10 16 26 H 0.26 -3.58 7.46 -2.39 -0.02 -3.60 16 27 H 0.13 -1.40 8.14 -2.39 -0.02 -1.42 16 28 H 0.14 -2.21 5.93 -2.39 -0.01 -2.22 16 29 H 0.12 -0.14 8.14 -2.38 -0.02 -0.16 16 30 H 0.06 0.45 8.14 -2.38 -0.02 0.43 16 31 H 0.10 0.94 8.14 -2.39 -0.02 0.92 16 32 H 0.04 0.96 8.14 -2.39 -0.02 0.95 16 33 H 0.42 10.34 8.09 -92.70 -0.75 9.59 16 34 H 0.08 1.58 7.01 -2.38 -0.02 1.57 16 35 H 0.12 0.82 8.14 -2.39 -0.02 0.80 16 Total: -1.00 -121.86 327.95 -3.68 -125.54 By element: Atomic # 1 Polarization: 7.38 SS G_CDS: -0.95 Total: 6.43 kcal Atomic # 6 Polarization: 52.58 SS G_CDS: 4.06 Total: 56.64 kcal Atomic # 7 Polarization: -79.88 SS G_CDS: -7.71 Total: -87.58 kcal Atomic # 8 Polarization: -97.89 SS G_CDS: -1.13 Total: -99.02 kcal Atomic # 9 Polarization: -24.82 SS G_CDS: 3.41 Total: -21.41 kcal Atomic # 16 Polarization: 20.77 SS G_CDS: -1.37 Total: 19.40 kcal Total: -121.86 -3.68 -125.54 kcal The number of atoms in the molecule is 35 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. REAL300032177807.mol2 36 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 356.687 kcal (2) G-P(sol) polarization free energy of solvation -121.858 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 234.830 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.682 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -125.539 kcal (6) G-S(sol) free energy of system = (1) + (5) 231.148 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 26.74 seconds