Wall clock time and date at job start Thu Jan 16 2020 19:23:42 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 C 2 2 C 1.53006 * 1 3 3 N 1.46506 * 112.94199 * 2 1 4 4 C 1.34772 * 120.00048 * 50.33011 * 3 2 1 5 5 O 1.21283 * 119.99761 * 0.02562 * 4 3 2 6 6 C 1.50692 * 120.00089 * 179.97438 * 4 3 2 7 Xx 1.81003 * 109.47242 * 180.02562 * 6 4 3 8 7 F 6.49549 * 83.67092 * 31.57571 * 2 1 3 9 8 F 1.60996 * 90.00044 * 135.00169 * 7 6 4 10 9 F 1.60996 * 89.99956 * 315.00169 * 7 6 4 11 10 F 1.60997 * 90.00000 * 225.00025 * 7 6 4 12 11 F 1.60997 * 89.99999 * 45.00025 * 7 6 4 13 12 C 1.53941 * 113.74217 * 131.73286 * 2 1 3 14 13 N 1.47582 * 86.11614 * 137.95608 * 13 2 1 15 14 C 1.34771 * 134.49141 * 155.36132 * 14 13 2 16 15 O 1.21597 * 120.00433 * 359.97438 * 15 14 13 17 16 C 1.47520 * 119.99859 * 179.97438 * 15 14 13 18 17 N 1.31165 * 122.57796 * 0.28728 * 17 15 14 19 18 S 1.56198 * 108.93669 * 179.97438 * 18 17 15 20 19 N 1.69343 * 97.39588 * 0.02562 * 19 18 17 21 20 C 1.30921 * 106.29927 * 359.75310 * 20 19 18 22 21 O 1.35793 * 123.73559 * 179.97438 * 21 20 19 23 22 C 1.47577 * 91.01350 * 335.35883 * 14 13 2 24 23 H 1.09001 * 109.47002 * 191.58957 * 1 2 3 25 24 H 1.08993 * 109.46955 * 311.59394 * 1 2 3 26 25 H 1.09000 * 109.47050 * 71.59223 * 1 2 3 27 26 H 0.96994 * 119.99431 * 230.33591 * 3 2 1 28 27 H 1.08997 * 109.47383 * 300.00423 * 6 4 3 29 28 H 1.08994 * 109.47124 * 60.00667 * 6 4 3 30 29 H 1.09000 * 113.77112 * 252.25789 * 13 2 1 31 30 H 1.08998 * 113.76729 * 23.65368 * 13 2 1 32 31 H 1.09007 * 113.77291 * 270.34146 * 23 14 13 33 32 H 1.09005 * 113.77017 * 138.94679 * 23 14 13 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 1.5301 0.0000 0.0000 3 7 2.1011 1.3492 0.0000 4 6 1.6777 2.2602 0.8984 5 8 0.8242 1.9629 1.7072 6 6 2.2655 3.6477 0.8988 7 9 0.8140 5.5001 3.3805 8 9 2.9465 5.1797 2.6473 9 9 0.0493 4.0759 1.7781 10 9 1.3327 5.8637 1.1943 11 9 1.6632 3.3919 3.2312 12 6 2.1499 -0.9380 1.0516 13 7 3.1105 -1.3199 -0.0017 14 6 4.3623 -1.8193 -0.0022 15 8 4.9272 -2.0455 1.0505 16 6 5.0472 -2.0915 -1.2801 17 7 4.4881 -1.8615 -2.4441 18 16 5.4887 -2.2611 -3.5750 19 7 6.7541 -2.7762 -2.5744 20 6 6.3408 -2.6085 -1.3435 21 8 7.0859 -2.9125 -0.2497 22 6 2.1499 -0.9354 -1.0539 23 1 -0.3633 -1.0067 0.2065 24 1 -0.3633 0.6822 0.7685 25 1 -0.3633 0.3245 -0.9751 26 1 2.7839 1.5867 -0.6467 27 1 3.3400 3.5871 1.0716 28 1 2.0787 4.1217 -0.0648 29 1 2.6050 -0.4152 1.8928 30 1 1.4903 -1.7492 1.3598 31 1 1.4903 -1.7459 -1.3642 32 1 2.6051 -0.4105 -1.8939 RHF calculation, no. of doubly occupied orbitals= 63 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300033198711.mol2 33 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 19:23:42 Heat of formation + Delta-G solvation = 298.571698 kcal Electronic energy + Delta-G solvation = -31581.649954 eV Core-core repulsion = 25908.566511 eV Total energy + Delta-G solvation = -5673.083443 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 349.053 amu Computer time = 11.93 seconds Orbital eigenvalues (eV) -43.88827 -42.16374 -40.81243 -40.61171 -40.22901 -40.02926 -39.62071 -39.29675 -39.12646 -38.29890 -35.52278 -34.96347 -32.61919 -30.17314 -29.26631 -27.90767 -27.66615 -24.27357 -22.59239 -22.02727 -21.72336 -20.61750 -19.25119 -18.74083 -18.52637 -18.20717 -17.57341 -17.18611 -16.72260 -16.32777 -15.82890 -15.34036 -15.16024 -14.89061 -14.63152 -14.09256 -14.03872 -13.74084 -13.57459 -13.50987 -13.31369 -13.11612 -12.91078 -12.75126 -12.01788 -11.82750 -11.53224 -11.34349 -11.02345 -10.98232 -10.66853 -10.45098 -10.30052 -10.23137 -10.05995 -9.93038 -9.65403 -9.55247 -9.23278 -9.02715 -8.96246 -8.86457 -7.93094 -5.35127 -2.45434 -2.25361 -1.63844 -1.36216 -0.62971 -0.58787 0.23110 0.77579 0.92777 1.61313 1.75281 1.91774 2.09211 3.03103 3.19380 3.30574 3.42273 3.57516 3.74427 3.92007 3.98681 4.08176 4.36812 4.40273 4.55277 4.57727 4.83816 4.95493 5.40108 5.59355 5.86101 6.02944 6.49184 7.37929 Molecular weight = 349.05amu Principal moments of inertia in cm(-1) A = 0.017523 B = 0.003002 C = 0.002930 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1597.480597 B = 9325.557631 C = 9555.202544 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.165 4.165 2 C 0.129 3.871 3 N -0.693 5.693 4 C 0.476 3.524 5 O -0.470 6.470 6 C 0.408 3.592 7 F -0.375 7.375 8 F -0.684 7.684 9 F -0.474 7.474 10 F -0.638 7.638 11 F -0.512 7.512 12 C 0.089 3.911 13 N -0.575 5.575 14 C 0.559 3.441 15 O -0.515 6.515 16 C 0.307 3.693 17 N -0.616 5.616 18 S 1.485 4.515 19 N -0.508 5.508 20 C 0.368 3.632 21 O -0.177 6.177 22 C 0.134 3.866 23 H 0.111 0.889 24 H 0.027 0.973 25 H 0.090 0.910 26 H 0.422 0.578 27 H 0.126 0.874 28 H 0.138 0.862 29 H 0.052 0.948 30 H 0.148 0.852 31 H 0.182 0.818 32 H 0.154 0.846 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 24.356 -57.342 -50.342 80.098 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 -0.224 4.224 2 C 0.042 3.958 3 N -0.355 5.355 4 C 0.259 3.741 5 O -0.337 6.337 6 C 0.358 3.642 7 F -0.375 7.375 8 F -0.681 7.681 9 F -0.472 7.472 10 F -0.636 7.636 11 F -0.510 7.510 12 C -0.034 4.034 13 N -0.310 5.310 14 C 0.340 3.660 15 O -0.389 6.389 16 C 0.121 3.879 17 N -0.453 5.453 18 S 1.495 4.505 19 N -0.389 5.389 20 C 0.142 3.858 21 O -0.059 6.059 22 C 0.015 3.985 23 H 0.129 0.871 24 H 0.046 0.954 25 H 0.109 0.891 26 H 0.261 0.739 27 H 0.144 0.856 28 H 0.156 0.844 29 H 0.071 0.929 30 H 0.165 0.835 31 H 0.199 0.801 32 H 0.171 0.829 Dipole moment (debyes) X Y Z Total from point charges 24.495 -57.857 -50.159 80.395 hybrid contribution 0.043 1.626 3.359 3.732 sum 24.538 -56.230 -46.800 77.163 Atomic orbital electron populations 1.22105 0.91777 1.04569 1.03906 1.22055 0.95188 0.80463 0.98109 1.45005 1.44748 1.10078 1.35621 1.20407 0.84252 0.86369 0.83059 1.90851 1.28612 1.78105 1.36163 1.27353 0.89999 0.79148 0.67688 1.99999 1.74774 1.96399 1.66324 1.99892 1.79960 1.94296 1.93967 1.99858 1.75099 1.97484 1.74726 1.99885 1.96593 1.92335 1.74778 1.99863 1.86562 1.78216 1.86353 1.24323 0.87980 0.98053 0.93024 1.50249 1.11057 1.55069 1.14580 1.16731 0.82057 0.81399 0.85820 1.91187 1.64847 1.51836 1.30998 1.24971 0.90626 0.76940 0.95351 1.72979 1.40127 1.25444 1.06774 1.83235 0.74113 0.88384 1.04786 1.77593 1.31792 1.22993 1.06547 1.21717 0.88041 0.86126 0.89952 1.94239 1.56934 1.17116 1.37561 1.24495 0.87004 0.96541 0.90468 0.87057 0.95402 0.89130 0.73923 0.85606 0.84430 0.92924 0.83473 0.80115 0.82888 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 246. 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 -0.17 -3.28 9.12 71.98 0.66 -2.63 16 2 C 0.13 1.90 1.23 5.36 0.01 1.91 16 3 N -0.69 -18.17 5.34 -427.58 -2.28 -20.45 16 4 C 0.48 26.00 6.92 87.66 0.61 26.61 16 5 O -0.47 -32.66 10.07 -3.04 -0.03 -32.70 16 6 C 0.41 28.35 5.47 71.23 0.39 28.74 16 7 F -0.37 -46.72 16.66 44.97 0.75 -45.97 16 8 F -0.68 -78.46 15.88 44.97 0.71 -77.75 16 9 F -0.47 -50.49 13.71 44.97 0.62 -49.87 16 10 F -0.64 -71.86 15.87 44.97 0.71 -71.15 16 11 F -0.51 -55.64 13.71 44.97 0.62 -55.02 16 12 C 0.09 1.36 8.19 86.48 0.71 2.07 16 13 N -0.58 -1.10 3.61 -839.82 -3.03 -4.12 16 14 C 0.56 0.22 8.04 86.69 0.70 0.92 16 15 O -0.51 -6.94 16.45 13.47 0.22 -6.72 16 16 C 0.31 -4.76 6.68 41.98 0.28 -4.48 16 17 N -0.62 16.68 9.33 -77.91 -0.73 15.96 16 18 S 1.49 -56.31 24.20 -56.49 -1.37 -57.68 16 19 N -0.51 12.27 12.18 -177.22 -2.16 10.11 16 20 C 0.37 -5.30 8.19 85.12 0.70 -4.60 16 21 O -0.18 0.15 17.64 -73.74 -1.30 -1.15 16 22 C 0.13 -0.88 7.01 86.48 0.61 -0.28 16 23 H 0.11 1.13 7.94 -2.39 -0.02 1.11 16 24 H 0.03 1.08 5.55 -2.39 -0.01 1.07 16 25 H 0.09 1.32 8.14 -2.39 -0.02 1.30 16 26 H 0.42 5.60 8.63 -92.71 -0.80 4.80 16 27 H 0.13 7.70 7.65 -2.39 -0.02 7.68 16 28 H 0.14 8.17 7.65 -2.39 -0.02 8.15 16 29 H 0.05 1.52 8.14 -2.39 -0.02 1.50 16 30 H 0.15 1.38 7.96 -2.39 -0.02 1.36 16 31 H 0.18 -2.92 8.10 -2.38 -0.02 -2.94 16 32 H 0.15 -2.40 7.28 -2.38 -0.02 -2.42 16 Total: -1.00 -323.06 312.51 -3.58 -326.63 By element: Atomic # 1 Polarization: 22.58 SS G_CDS: -0.96 Total: 21.62 kcal Atomic # 6 Polarization: 43.61 SS G_CDS: 4.65 Total: 48.26 kcal Atomic # 7 Polarization: 9.69 SS G_CDS: -8.20 Total: 1.49 kcal Atomic # 8 Polarization: -39.46 SS G_CDS: -1.11 Total: -40.57 kcal Atomic # 9 Polarization: -303.16 SS G_CDS: 3.41 Total: -299.75 kcal Atomic # 16 Polarization: -56.31 SS G_CDS: -1.37 Total: -57.68 kcal Total: -323.06 -3.58 -326.63 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. REAL300033198711.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 625.205 kcal (2) G-P(sol) polarization free energy of solvation -323.056 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 302.149 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.578 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -326.634 kcal (6) G-S(sol) free energy of system = (1) + (5) 298.572 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.93 seconds