Wall clock time and date at job start Mon Jan 13 2020 19:58:31 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 C 1.54335 * 109.88222 * 272.19102 * 4 2 1 6 6 C 1.55156 * 102.94246 * 141.60783 * 5 4 2 7 7 C 1.54910 * 101.58201 * 324.49685 * 6 5 4 8 8 N 1.47022 * 109.88458 * 29.99475 * 4 2 1 9 9 S 1.65603 * 125.64575 * 61.62321 * 8 4 2 10 10 O 1.42102 * 106.39864 * 23.54187 * 9 8 4 11 11 O 1.42097 * 106.40209 * 156.46312 * 9 8 4 12 12 C 1.76199 * 107.21954 * 270.00404 * 9 8 4 13 13 C 1.38241 * 119.99708 * 270.27283 * 12 9 8 14 14 C 1.38230 * 119.99711 * 179.97438 * 13 12 9 15 15 C 1.38236 * 120.00208 * 359.97438 * 14 13 12 16 Xx 1.81002 * 119.99917 * 179.97438 * 15 14 13 17 16 F 8.09768 * 20.76704 * 297.23670 * 2 1 3 18 17 F 1.61010 * 89.99849 * 135.00149 * 16 15 14 19 18 F 1.60997 * 90.00307 * 315.00234 * 16 15 14 20 19 F 1.61002 * 90.00298 * 225.00083 * 16 15 14 21 20 F 1.60997 * 89.99868 * 45.00332 * 16 15 14 22 21 C 1.38235 * 119.99972 * 359.95654 * 15 14 13 23 22 C 1.38229 * 120.00412 * 89.99843 * 12 9 8 24 23 H 1.09003 * 109.87946 * 151.01508 * 4 2 1 25 24 H 1.09001 * 110.71839 * 259.97300 * 5 4 2 26 25 H 1.09003 * 110.71275 * 23.24368 * 5 4 2 27 26 H 1.08997 * 111.00713 * 82.57095 * 6 5 4 28 27 H 1.09002 * 111.00064 * 206.42742 * 6 5 4 29 28 H 1.09000 * 110.36313 * 155.84674 * 7 6 5 30 29 H 1.08995 * 110.37004 * 278.17403 * 7 6 5 31 30 H 1.07991 * 119.99954 * 359.97438 * 13 12 9 32 31 H 1.08006 * 119.99852 * 179.97438 * 14 13 12 33 32 H 1.07998 * 119.99812 * 180.02562 * 22 15 14 34 33 H 1.08008 * 119.99987 * 0.20453 * 23 12 9 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 6 2.1872 -1.7804 1.4587 6 6 1.9936 -3.3163 1.3538 7 6 0.8819 -3.4169 0.2797 8 7 1.1860 -2.3400 -0.6802 9 16 0.7181 -2.3022 -2.2683 10 8 1.6342 -1.4453 -2.9361 11 8 0.4943 -3.6517 -2.6529 12 6 -0.8496 -1.5003 -2.3313 13 6 -2.0104 -2.2419 -2.2147 14 6 -3.2402 -1.6128 -2.2635 15 6 -3.3094 -0.2420 -2.4285 16 9 -6.3523 1.3140 -2.5528 17 9 -4.3759 1.7233 -1.4966 18 9 -5.4638 -0.5600 -3.4896 19 9 -4.4257 1.4488 -3.7564 20 9 -5.4140 -0.2855 -1.2299 21 6 -2.1486 0.4997 -2.5437 22 6 -0.9187 -0.1291 -2.4916 23 1 2.9347 -1.1799 -0.4912 24 1 3.1951 -1.5410 1.7980 25 1 1.4415 -1.3420 2.1219 26 1 2.9083 -3.8033 1.0161 27 1 1.6582 -3.7335 2.3033 28 1 0.9191 -4.3875 -0.2149 29 1 -0.0973 -3.2574 0.7310 30 1 -1.9563 -3.3127 -2.0854 31 1 -4.1472 -2.1922 -2.1728 32 1 -2.2026 1.5706 -2.6721 33 1 -0.0117 0.4505 -2.5816 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300007562067.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 19:58:31 Heat of formation + Delta-G solvation = 202.489454 kcal Electronic energy + Delta-G solvation = -32546.311631 eV Core-core repulsion = 26902.194910 eV Total energy + Delta-G solvation = -5644.116722 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 6.98 seconds Orbital eigenvalues (eV) -43.60314 -41.36488 -40.87208 -40.60117 -40.29752 -40.21400 -40.18609 -40.11014 -39.35329 -38.47741 -37.92084 -33.38279 -32.77434 -32.50928 -31.91814 -25.72530 -24.38615 -24.33411 -23.45001 -23.05184 -21.21548 -20.23988 -19.78487 -19.14779 -18.56687 -18.18465 -17.82686 -17.10284 -16.52250 -16.34782 -15.94531 -15.89023 -15.15540 -15.11969 -14.75988 -14.45585 -14.22009 -14.02401 -13.97223 -13.61447 -13.51957 -13.24507 -13.19236 -12.88239 -12.67628 -12.36785 -12.02469 -11.85727 -11.57718 -11.52162 -11.19688 -10.98444 -10.84624 -10.73712 -10.50649 -10.24132 -10.13703 -10.08035 -9.73862 -9.45875 -9.45021 -9.38991 -8.38341 -5.39461 -2.88347 -2.22238 -1.20389 -0.84228 -0.34059 -0.07883 0.38875 0.79212 1.43222 1.68615 1.90215 2.11405 2.55834 2.82159 3.03800 3.09967 3.26072 3.37616 3.53910 3.60546 3.72283 3.98561 4.08397 4.16777 4.31575 4.40134 4.43826 4.46721 4.48872 4.79675 4.83571 5.06197 5.12166 5.19816 5.31352 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.016566 B = 0.004359 C = 0.004094 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1689.833698 B = 6422.007927 C = 6837.988279 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.325 6.325 2 C 0.523 3.477 3 O -0.311 6.311 4 C 0.181 3.819 5 C -0.139 4.139 6 C -0.107 4.107 7 C 0.014 3.986 8 N -0.730 5.730 9 S 2.697 3.303 10 O -0.882 6.882 11 O -0.863 6.863 12 C -0.720 4.720 13 C 0.060 3.940 14 C -0.181 4.181 15 C 0.498 3.502 16 F -0.334 7.334 17 F -0.592 7.592 18 F -0.571 7.571 19 F -0.585 7.585 20 F -0.576 7.576 21 C -0.179 4.179 22 C 0.044 3.956 23 H 0.354 0.646 24 H 0.205 0.795 25 H 0.144 0.856 26 H 0.145 0.855 27 H 0.150 0.850 28 H 0.195 0.805 29 H 0.175 0.825 30 H 0.240 0.760 31 H 0.139 0.861 32 H 0.126 0.874 33 H 0.206 0.794 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 60.447 -28.976 21.524 70.404 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 -0.213 6.213 2 C 0.327 3.673 3 O -0.196 6.196 4 C 0.047 3.953 5 C -0.176 4.176 6 C -0.146 4.146 7 C -0.104 4.104 8 N -0.568 5.568 9 S 2.785 3.215 10 O -0.872 6.872 11 O -0.853 6.853 12 C -0.802 4.802 13 C 0.042 3.958 14 C -0.200 4.200 15 C 0.488 3.512 16 F -0.334 7.334 17 F -0.589 7.589 18 F -0.568 7.568 19 F -0.582 7.582 20 F -0.573 7.573 21 C -0.198 4.198 22 C 0.026 3.974 23 H 0.366 0.634 24 H 0.222 0.778 25 H 0.161 0.839 26 H 0.163 0.837 27 H 0.168 0.832 28 H 0.212 0.788 29 H 0.192 0.808 30 H 0.256 0.744 31 H 0.157 0.843 32 H 0.144 0.856 33 H 0.223 0.777 Dipole moment (debyes) X Y Z Total from point charges 60.389 -28.599 20.687 69.948 hybrid contribution -4.113 2.374 -0.432 4.769 sum 56.276 -26.225 20.254 65.307 Atomic orbital electron populations 1.91704 1.10586 1.53549 1.65416 1.22352 0.86322 0.83800 0.74873 1.91435 1.63952 1.02686 1.61569 1.29549 0.85810 0.72818 1.07139 1.24336 1.10697 0.97610 0.85000 1.23572 0.98850 0.91641 1.00511 1.25168 1.05416 0.89008 0.90810 1.63008 1.39981 1.21618 1.32217 1.03319 0.72081 0.74608 0.71506 1.93789 1.59501 1.67876 1.66071 1.93790 1.84717 1.31541 1.75275 1.30966 1.21406 1.04038 1.23757 1.21387 0.84182 1.02276 0.87985 1.21952 1.02761 0.90445 1.04846 1.25566 0.52462 0.84573 0.88599 2.00000 1.99971 1.98687 1.34784 1.99879 1.91730 1.92643 1.74641 1.99878 1.93770 1.87983 1.75197 1.99879 1.92034 1.95735 1.70551 1.99876 1.93457 1.95681 1.68314 1.21710 0.89316 1.03660 1.05108 1.21007 0.93973 0.93111 0.89341 0.63392 0.77816 0.83929 0.83736 0.83233 0.78840 0.80850 0.74381 0.84318 0.85631 0.77678 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 171. 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 -0.32 -2.61 14.11 19.05 0.27 -2.35 16 2 C 0.52 -3.08 6.73 71.23 0.48 -2.60 16 3 O -0.31 0.15 18.00 19.04 0.34 0.50 16 4 C 0.18 -4.33 3.31 44.60 0.15 -4.18 16 5 C -0.14 4.40 6.47 31.79 0.21 4.60 16 6 C -0.11 3.57 7.08 31.99 0.23 3.80 16 7 C 0.01 -0.38 7.10 86.86 0.62 0.24 16 8 N -0.73 13.40 3.09 -488.12 -1.51 11.89 16 9 S 2.70 -8.04 5.62 -56.49 -0.32 -8.36 16 10 O -0.88 0.66 16.86 -128.00 -2.16 -1.50 16 11 O -0.86 1.11 16.61 -128.00 -2.13 -1.01 16 12 C -0.72 -12.82 5.13 22.27 0.11 -12.70 16 13 C 0.06 1.53 9.52 22.27 0.21 1.75 16 14 C -0.18 -9.88 8.62 22.27 0.19 -9.68 16 15 C 0.50 36.84 4.82 22.27 0.11 36.95 16 16 F -0.33 -40.74 16.66 44.97 0.75 -39.99 16 17 F -0.59 -65.19 15.31 44.97 0.69 -64.50 16 18 F -0.57 -62.93 15.31 44.97 0.69 -62.24 16 19 F -0.58 -65.26 15.31 44.97 0.69 -64.57 16 20 F -0.58 -62.52 15.31 44.97 0.69 -61.84 16 21 C -0.18 -10.25 8.62 22.27 0.19 -10.06 16 22 C 0.04 1.30 7.06 22.27 0.16 1.46 16 23 H 0.35 -13.12 8.14 -2.39 -0.02 -13.14 16 24 H 0.21 -8.00 8.14 -2.39 -0.02 -8.02 16 25 H 0.14 -4.06 7.84 -2.39 -0.02 -4.08 16 26 H 0.14 -5.48 8.14 -2.39 -0.02 -5.50 16 27 H 0.15 -5.05 8.14 -2.39 -0.02 -5.07 16 28 H 0.19 -5.73 7.78 -2.39 -0.02 -5.74 16 29 H 0.18 -4.41 8.14 -2.39 -0.02 -4.43 16 30 H 0.24 2.13 7.62 -2.91 -0.02 2.10 16 31 H 0.14 8.63 7.40 -2.91 -0.02 8.60 16 32 H 0.13 8.39 7.40 -2.91 -0.02 8.37 16 33 H 0.21 3.38 7.59 -2.91 -0.02 3.36 16 Total: -1.00 -308.37 313.02 0.43 -307.94 By element: Atomic # 1 Polarization: -23.32 SS G_CDS: -0.22 Total: -23.54 kcal Atomic # 6 Polarization: 6.92 SS G_CDS: 2.65 Total: 9.57 kcal Atomic # 7 Polarization: 13.40 SS G_CDS: -1.51 Total: 11.89 kcal Atomic # 8 Polarization: -0.69 SS G_CDS: -3.67 Total: -4.36 kcal Atomic # 9 Polarization: -296.64 SS G_CDS: 3.50 Total: -293.14 kcal Atomic # 16 Polarization: -8.04 SS G_CDS: -0.32 Total: -8.36 kcal Total: -308.37 0.43 -307.94 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. REAL300007562067.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 510.430 kcal (2) G-P(sol) polarization free energy of solvation -308.374 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 202.056 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.433 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -307.941 kcal (6) G-S(sol) free energy of system = (1) + (5) 202.489 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.98 seconds