Wall clock time and date at job start Wed Jan 15 2020 14:10:57 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 1.52999 * 1 3 3 C 1.53000 * 109.46871 * 2 1 4 4 N 1.46500 * 109.47261 * 175.00057 * 3 2 1 5 5 C 1.34775 * 119.99980 * 179.97438 * 4 3 2 6 6 O 1.21277 * 120.00577 * 0.02562 * 5 4 3 7 7 C 1.50710 * 119.99559 * 180.02562 * 5 4 3 8 Xx 1.81004 * 109.46686 * 180.02562 * 7 5 4 9 8 F 7.87931 * 132.12209 * 2.60402 * 2 1 3 10 9 F 1.61004 * 89.99700 * 225.00166 * 8 7 5 11 10 F 1.60994 * 89.99957 * 45.00077 * 8 7 5 12 11 F 1.60999 * 89.99813 * 315.00077 * 8 7 5 13 12 F 1.60998 * 89.99702 * 134.99953 * 8 7 5 14 13 N 1.46497 * 109.47274 * 119.99662 * 2 1 3 15 14 C 1.46496 * 120.00308 * 300.00436 * 14 2 1 16 15 C 1.34778 * 119.99666 * 120.00307 * 14 2 1 17 16 O 1.21595 * 120.00201 * 5.42088 * 16 14 2 18 17 C 1.47515 * 119.99815 * 185.42733 * 16 14 2 19 18 N 1.31172 * 122.58094 * 6.18582 * 18 16 14 20 19 S 1.56192 * 108.93737 * 179.97438 * 19 18 16 21 20 N 1.69341 * 97.39930 * 359.97438 * 20 19 18 22 21 C 1.30929 * 106.29882 * 359.74985 * 21 20 19 23 22 O 1.35788 * 123.73939 * 179.97438 * 22 21 20 24 23 H 1.09001 * 109.46897 * 180.02562 * 1 2 3 25 24 H 1.09003 * 109.46917 * 299.99457 * 1 2 3 26 25 H 1.08995 * 109.47656 * 60.00397 * 1 2 3 27 26 H 1.08997 * 109.47071 * 239.99824 * 2 1 3 28 27 H 1.09000 * 109.47199 * 294.99781 * 3 2 1 29 28 H 1.08996 * 109.47292 * 55.00336 * 3 2 1 30 29 H 0.97003 * 119.99798 * 0.02562 * 4 3 2 31 30 H 1.09000 * 109.46937 * 300.00016 * 7 5 4 32 31 H 1.08996 * 109.47012 * 60.00239 * 7 5 4 33 32 H 1.09002 * 109.47598 * 95.31795 * 15 14 2 34 33 H 1.09007 * 109.47122 * 215.31523 * 15 14 2 35 34 H 1.08996 * 109.46932 * 335.30996 * 15 14 2 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 1.5300 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 7 3.5000 1.4444 0.1204 5 6 4.1729 2.6119 0.1413 6 8 3.5699 3.6610 0.0610 7 6 5.6750 2.6137 0.2646 8 9 6.8147 5.8382 0.2655 9 9 7.4406 3.9094 -0.7708 10 9 5.1158 4.7310 1.3001 11 9 5.3019 4.6654 -0.9682 12 9 7.2544 3.9750 1.4976 13 7 2.0184 -0.6905 1.1962 14 6 1.6644 -0.1901 2.5267 15 6 2.7933 -1.7863 1.0725 16 8 3.1685 -2.1446 -0.0272 17 6 3.1861 -2.5510 2.2712 18 7 2.7162 -2.2820 3.4660 19 16 3.3392 -3.2809 4.4924 20 7 4.2914 -4.1534 3.3972 21 6 4.0802 -3.6199 2.2204 22 8 4.6738 -4.0529 1.0784 23 1 -0.3633 -1.0277 0.0005 24 1 -0.3633 0.5138 0.8901 25 1 -0.3634 0.5137 -0.8899 26 1 1.8933 -0.5138 -0.8899 27 1 1.7516 1.9298 -0.9314 28 1 1.6054 1.9815 0.8418 29 1 3.9824 0.6052 0.1842 30 1 5.9637 2.1265 1.1959 31 1 6.1092 2.0745 -0.5773 32 1 0.7912 -0.7274 2.8967 33 1 2.5015 -0.3448 3.2076 34 1 1.4375 0.8743 2.4660 RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300032423458.mol2 35 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 14:10:57 Heat of formation + Delta-G solvation = 263.673188 kcal Electronic energy + Delta-G solvation = -32340.457667 eV Core-core repulsion = 26638.549433 eV Total energy + Delta-G solvation = -5701.908234 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 351.069 amu Computer time = 15.62 seconds Orbital eigenvalues (eV) -43.95479 -41.56630 -41.16077 -40.76125 -40.37952 -40.15319 -39.37043 -39.16745 -38.60025 -37.99668 -35.82698 -35.21604 -33.14623 -30.34862 -29.72806 -28.21622 -26.67111 -25.15698 -22.90994 -22.08565 -21.81952 -21.08764 -19.32302 -18.81114 -18.58816 -18.20488 -17.88360 -17.28165 -16.70407 -16.62057 -15.92968 -15.66602 -15.01244 -14.92080 -14.56916 -14.32259 -14.30920 -13.99513 -13.67895 -13.58644 -13.49243 -13.16613 -12.98281 -12.87754 -12.69749 -12.10745 -11.86493 -11.66236 -11.62926 -11.39950 -11.05472 -10.96596 -10.53312 -10.37339 -10.26657 -10.13014 -10.02198 -9.83885 -9.44585 -9.40597 -9.13203 -8.89151 -8.31178 -8.18398 -5.33588 -2.50116 -2.25155 -1.61460 -1.36213 -0.63234 -0.61171 0.29296 0.86352 0.92568 1.49426 1.76311 1.98315 2.17484 3.21465 3.34876 3.41718 3.48873 3.81941 3.87708 3.91207 4.01541 4.08192 4.46622 4.53233 4.58739 4.70510 4.87757 4.94072 5.00760 5.16756 5.30904 5.54403 6.06282 6.26910 7.19719 Molecular weight = 351.07amu Principal moments of inertia in cm(-1) A = 0.012748 B = 0.003424 C = 0.003087 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2195.899771 B = 8175.272241 C = 9068.558046 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.150 4.150 2 C 0.135 3.865 3 C 0.104 3.896 4 N -0.706 5.706 5 C 0.484 3.516 6 O -0.487 6.487 7 C 0.387 3.613 8 F -0.320 7.320 9 F -0.682 7.682 10 F -0.464 7.464 11 F -0.484 7.484 12 F -0.710 7.710 13 N -0.538 5.538 14 C 0.045 3.955 15 C 0.537 3.463 16 O -0.496 6.496 17 C 0.289 3.711 18 N -0.607 5.607 19 S 1.451 4.549 20 N -0.502 5.502 21 C 0.366 3.634 22 O -0.169 6.169 23 H 0.092 0.908 24 H 0.084 0.916 25 H 0.081 0.919 26 H 0.120 0.880 27 H 0.074 0.926 28 H 0.083 0.917 29 H 0.409 0.591 30 H 0.135 0.865 31 H 0.122 0.878 32 H 0.131 0.869 33 H 0.106 0.894 34 H 0.081 0.919 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -35.064 -61.698 26.447 75.734 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 -0.207 4.207 2 C 0.032 3.968 3 C -0.018 4.018 4 N -0.366 5.366 5 C 0.268 3.732 6 O -0.357 6.357 7 C 0.336 3.664 8 F -0.320 7.320 9 F -0.678 7.678 10 F -0.462 7.462 11 F -0.482 7.482 12 F -0.707 7.707 13 N -0.271 5.271 14 C -0.096 4.096 15 C 0.317 3.683 16 O -0.368 6.368 17 C 0.103 3.897 18 N -0.444 5.444 19 S 1.461 4.539 20 N -0.384 5.384 21 C 0.140 3.860 22 O -0.050 6.050 23 H 0.111 0.889 24 H 0.103 0.897 25 H 0.100 0.900 26 H 0.138 0.862 27 H 0.093 0.907 28 H 0.101 0.899 29 H 0.246 0.754 30 H 0.152 0.848 31 H 0.140 0.860 32 H 0.149 0.851 33 H 0.124 0.876 34 H 0.100 0.900 Dipole moment (debyes) X Y Z Total from point charges -35.191 -61.463 26.761 75.712 hybrid contribution 1.499 1.447 -2.034 2.912 sum -33.692 -60.016 24.727 73.134 Atomic orbital electron populations 1.22079 0.88643 1.04926 1.05099 1.21772 0.97863 0.89105 0.88019 1.22101 0.77527 0.98118 1.04076 1.45279 1.08045 1.05203 1.78088 1.20401 0.88944 0.85579 0.78321 1.90831 1.68177 1.32958 1.43770 1.26970 0.88571 0.46534 1.04301 1.99925 1.64486 1.68506 1.99129 1.99892 1.79090 1.98158 1.90627 1.99870 1.53920 1.95247 1.97162 1.99873 1.62810 1.95774 1.89784 1.99922 1.87027 1.97134 1.86601 1.48413 1.43795 1.23812 1.11120 1.22938 1.04627 1.02396 0.79674 1.17239 0.82103 0.82892 0.86067 1.91184 1.53003 1.67928 1.24732 1.25097 0.82160 0.88300 0.94141 1.73666 1.31184 1.32225 1.07340 1.83364 0.84182 0.80117 1.06224 1.77587 1.24968 1.29151 1.06654 1.21749 0.87201 0.86793 0.90256 1.94234 1.28901 1.51455 1.30419 0.88876 0.89736 0.90027 0.86203 0.90744 0.89891 0.75440 0.84767 0.86007 0.85145 0.87589 0.90044 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 380. 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 -0.15 0.11 9.19 71.98 0.66 0.77 16 2 C 0.14 0.74 2.79 44.99 0.13 0.87 16 3 C 0.10 2.13 4.94 86.38 0.43 2.56 16 4 N -0.71 -22.12 5.39 -463.06 -2.49 -24.61 16 5 C 0.48 27.91 7.15 87.66 0.63 28.54 16 6 O -0.49 -35.50 12.46 -3.02 -0.04 -35.54 16 7 C 0.39 27.71 5.47 71.24 0.39 28.10 16 8 F -0.32 -39.33 16.66 44.97 0.75 -38.58 16 9 F -0.68 -78.71 15.88 44.97 0.71 -77.99 16 10 F -0.46 -49.16 13.71 44.97 0.62 -48.55 16 11 F -0.48 -52.73 13.71 44.97 0.62 -52.11 16 12 F -0.71 -80.30 15.87 44.97 0.71 -79.58 16 13 N -0.54 0.80 2.24 -826.39 -1.85 -1.06 16 14 C 0.04 -0.34 8.22 127.77 1.05 0.71 16 15 C 0.54 -1.50 7.35 86.69 0.64 -0.87 16 16 O -0.50 -3.16 15.08 13.31 0.20 -2.96 16 17 C 0.29 -4.19 6.45 41.98 0.27 -3.91 16 18 N -0.61 14.56 7.65 -77.91 -0.60 13.97 16 19 S 1.45 -49.07 24.20 -56.49 -1.37 -50.44 16 20 N -0.50 10.55 12.18 -177.21 -2.16 8.39 16 21 C 0.37 -4.69 8.18 85.12 0.70 -3.99 16 22 O -0.17 0.10 17.66 -73.85 -1.30 -1.20 16 23 H 0.09 -0.48 8.14 -2.39 -0.02 -0.50 16 24 H 0.08 -0.24 7.67 -2.39 -0.02 -0.25 16 25 H 0.08 0.16 8.14 -2.39 -0.02 0.14 16 26 H 0.12 0.87 6.91 -2.39 -0.02 0.85 16 27 H 0.07 1.88 8.14 -2.39 -0.02 1.86 16 28 H 0.08 1.67 6.86 -2.39 -0.02 1.66 16 29 H 0.41 8.97 7.87 -92.71 -0.73 8.24 16 30 H 0.13 8.14 7.65 -2.39 -0.02 8.12 16 31 H 0.12 7.88 7.65 -2.39 -0.02 7.86 16 32 H 0.13 -2.14 8.07 -2.39 -0.02 -2.16 16 33 H 0.11 -1.24 5.85 -2.38 -0.01 -1.26 16 34 H 0.08 -0.07 6.53 -2.39 -0.02 -0.09 16 Total: -1.00 -310.78 321.92 -2.24 -313.02 By element: Atomic # 1 Polarization: 25.40 SS G_CDS: -0.92 Total: 24.48 kcal Atomic # 6 Polarization: 47.89 SS G_CDS: 4.88 Total: 52.77 kcal Atomic # 7 Polarization: 3.79 SS G_CDS: -7.10 Total: -3.31 kcal Atomic # 8 Polarization: -38.56 SS G_CDS: -1.14 Total: -39.70 kcal Atomic # 9 Polarization: -300.22 SS G_CDS: 3.41 Total: -296.81 kcal Atomic # 16 Polarization: -49.07 SS G_CDS: -1.37 Total: -50.44 kcal Total: -310.78 -2.24 -313.02 kcal The number of atoms in the molecule is 34 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. REAL300032423458.mol2 35 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 576.693 kcal (2) G-P(sol) polarization free energy of solvation -310.779 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 265.914 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.241 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -313.020 kcal (6) G-S(sol) free energy of system = (1) + (5) 263.673 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.62 seconds