Wall clock time and date at job start Mon Jan 13 2020 20:21:36 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.21921 * 120.00068 * 2 1 4 4 C 1.50696 * 119.99647 * 179.73151 * 2 1 3 5 5 C 1.53190 * 109.58790 * 298.53704 * 4 2 1 6 6 C 1.53040 * 109.31625 * 174.42431 * 5 4 2 7 7 C 1.53035 * 109.53724 * 298.63677 * 6 5 4 8 8 C 1.53190 * 109.31292 * 61.36434 * 7 6 5 9 9 N 1.46918 * 109.59076 * 57.82781 * 4 2 1 10 10 S 1.65604 * 120.63176 * 6.60626 * 9 4 2 11 11 O 1.42101 * 106.39895 * 21.06965 * 10 9 4 12 12 O 1.42099 * 106.40436 * 153.99169 * 10 9 4 13 13 C 1.76202 * 107.21800 * 267.53214 * 10 9 4 14 14 C 1.38218 * 119.99845 * 287.00309 * 13 10 9 15 15 C 1.38258 * 119.99836 * 179.97438 * 14 13 10 16 16 C 1.38208 * 120.00008 * 359.97410 * 15 14 13 17 17 C 1.38258 * 120.00351 * 359.97438 * 16 15 14 18 Xx 1.80998 * 120.00456 * 179.97438 * 17 16 15 19 18 F 6.65447 * 9.91841 * 7.62433 * 2 1 3 20 19 F 1.61006 * 90.00086 * 315.00472 * 18 17 16 21 20 F 1.60996 * 90.00151 * 135.00174 * 18 17 16 22 21 F 1.61004 * 89.99582 * 44.99923 * 18 17 16 23 22 F 1.61000 * 90.00189 * 225.00350 * 18 17 16 24 23 C 1.38211 * 119.99760 * 359.81896 * 17 16 15 25 24 H 1.09010 * 109.58346 * 178.11328 * 4 2 1 26 25 H 1.09001 * 109.50017 * 294.38084 * 5 4 2 27 26 H 1.09001 * 109.49494 * 54.47266 * 5 4 2 28 27 H 1.09000 * 109.45552 * 58.66052 * 6 5 4 29 28 H 1.09000 * 109.45847 * 178.61334 * 6 5 4 30 29 H 1.09000 * 109.49418 * 181.31407 * 7 6 5 31 30 H 1.08994 * 109.49756 * 301.41312 * 7 6 5 32 31 H 1.09000 * 109.58685 * 65.15193 * 8 7 6 33 32 H 1.09002 * 109.58553 * 185.57793 * 8 7 6 34 33 H 1.07995 * 119.99938 * 359.97018 * 14 13 10 35 34 H 1.07999 * 119.99685 * 179.97438 * 15 14 13 36 35 H 1.08001 * 119.99787 * 179.97438 * 16 15 14 37 36 H 1.08001 * 120.00166 * 179.97438 * 24 17 16 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 1.9726 -1.3051 0.0061 5 6 1.6323 -2.0886 1.2777 6 6 2.2894 -3.4692 1.2128 7 6 1.7425 -4.2403 0.0094 8 6 2.0842 -3.4812 -1.2766 9 7 1.5806 -2.1057 -1.1617 10 16 0.5901 -1.4698 -2.3266 11 8 0.6862 -0.0571 -2.2075 12 8 0.8824 -2.1702 -3.5280 13 6 -1.0642 -1.8943 -1.8932 14 6 -1.5058 -3.1954 -2.0434 15 6 -2.8036 -3.5285 -1.7027 16 6 -3.6593 -2.5607 -1.2115 17 6 -3.2173 -1.2595 -1.0602 18 9 -5.3358 1.1361 0.1521 19 9 -5.5041 -0.5305 -1.3885 20 9 -3.1722 0.5468 0.5533 21 9 -4.8268 -1.0071 0.7324 22 9 -3.8494 1.0234 -1.5677 23 6 -1.9186 -0.9273 -1.3967 24 1 3.0443 -1.1085 -0.0286 25 1 2.0048 -1.5489 2.1483 26 1 0.5511 -2.2036 1.3557 27 1 3.3684 -3.3533 1.1100 28 1 2.0691 -4.0196 2.1274 29 1 2.1936 -5.2320 -0.0228 30 1 0.6604 -4.3350 0.0993 31 1 3.1653 -3.4643 -1.4146 32 1 1.6127 -3.9730 -2.1275 33 1 -0.8370 -3.9517 -2.4269 34 1 -3.1488 -4.5451 -1.8205 35 1 -4.6733 -2.8209 -0.9458 36 1 -1.5734 0.0893 -1.2790 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300007577561.mol2 37 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 20:21:36 Heat of formation + Delta-G solvation = 220.390545 kcal Electronic energy + Delta-G solvation = -36002.786822 eV Core-core repulsion = 30203.908731 eV Total energy + Delta-G solvation = -5798.878091 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 18.61 seconds Orbital eigenvalues (eV) -42.84282 -42.79000 -42.34223 -42.08015 -41.73608 -39.84514 -38.76179 -37.30086 -36.02744 -35.35342 -32.44646 -32.19239 -31.87759 -31.37126 -30.65865 -24.52658 -23.78397 -23.36371 -22.88159 -20.22884 -19.27967 -18.46687 -17.66577 -16.79698 -16.30437 -16.06245 -15.40108 -14.73663 -14.45622 -14.32711 -14.18270 -13.99425 -13.92577 -13.77545 -13.61552 -13.44796 -13.25225 -13.02948 -12.87540 -12.79587 -12.76255 -12.56944 -12.49088 -12.34237 -12.12242 -11.93190 -11.77798 -11.71793 -11.70344 -11.52435 -11.46984 -11.29263 -11.01301 -10.89087 -10.72848 -10.67940 -10.61732 -10.49197 -10.20676 -9.99113 -9.70940 -9.40886 -8.66993 -7.72439 -7.54804 -7.22136 -3.50847 -3.20048 -1.88102 0.06530 0.52507 0.70228 2.67878 3.19034 3.86664 3.98075 4.07505 4.30140 4.50014 4.55337 4.71327 4.89490 4.95112 5.09254 5.21127 5.25021 5.39672 5.43055 5.47536 5.61002 5.62925 5.69095 5.89097 5.92805 6.01214 6.13272 6.14878 6.30570 6.34461 6.39422 6.67308 6.81515 7.07070 10.50117 10.74582 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.013170 B = 0.005129 C = 0.004783 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2125.554533 B = 5458.107689 C = 5852.597340 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.690 6.690 2 C 0.504 3.496 3 O -0.661 6.661 4 C 0.079 3.921 5 C -0.116 4.116 6 C -0.117 4.117 7 C -0.134 4.134 8 C 0.115 3.885 9 N -0.967 5.967 10 S 2.687 3.313 11 O -0.889 6.889 12 O -0.964 6.964 13 C -0.613 4.613 14 C -0.018 4.018 15 C -0.107 4.107 16 C -0.063 4.063 17 C 0.337 3.663 18 F -0.036 7.036 19 F -0.276 7.276 20 F -0.130 7.130 21 F -0.218 7.218 22 F -0.124 7.124 23 C 0.039 3.961 24 H 0.075 0.925 25 H 0.068 0.932 26 H 0.070 0.930 27 H 0.061 0.939 28 H 0.059 0.941 29 H 0.070 0.930 30 H 0.064 0.936 31 H 0.075 0.925 32 H 0.083 0.917 33 H 0.165 0.835 34 H 0.175 0.825 35 H 0.179 0.821 36 H 0.217 0.783 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.819 -16.914 -3.312 17.255 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 -0.608 6.608 2 C 0.337 3.663 3 O -0.572 6.572 4 C -0.028 4.028 5 C -0.155 4.155 6 C -0.154 4.154 7 C -0.173 4.173 8 C -0.010 4.010 9 N -0.808 5.808 10 S 2.771 3.229 11 O -0.879 6.879 12 O -0.954 6.954 13 C -0.693 4.693 14 C -0.037 4.037 15 C -0.125 4.125 16 C -0.081 4.081 17 C 0.329 3.671 18 F -0.035 7.035 19 F -0.273 7.273 20 F -0.128 7.128 21 F -0.216 7.216 22 F -0.123 7.123 23 C 0.021 3.979 24 H 0.093 0.907 25 H 0.086 0.914 26 H 0.089 0.911 27 H 0.080 0.920 28 H 0.078 0.922 29 H 0.089 0.911 30 H 0.083 0.917 31 H 0.093 0.907 32 H 0.101 0.899 33 H 0.182 0.818 34 H 0.192 0.808 35 H 0.196 0.804 36 H 0.233 0.767 Dipole moment (debyes) X Y Z Total from point charges -0.795 -16.056 -4.030 16.573 hybrid contribution -1.249 0.130 1.198 1.736 sum -2.044 -15.926 -2.832 16.305 Atomic orbital electron populations 1.90464 1.17189 1.89511 1.63680 1.17876 0.86458 0.85373 0.76596 1.90670 1.73671 1.32703 1.60201 1.23079 1.01377 0.95333 0.83046 1.21691 1.01507 0.94680 0.97612 1.21501 1.00201 0.96452 0.97289 1.21922 1.01508 0.98421 0.95430 1.21486 1.00473 0.81248 0.97838 1.57596 1.61148 1.22414 1.39690 1.02748 0.72652 0.74707 0.72774 1.93778 1.83730 1.26093 1.84298 1.93569 1.83347 1.76201 1.42275 1.32072 1.24985 0.98537 1.13722 1.21434 0.96401 0.94774 0.91064 1.21373 0.91929 0.98499 1.00697 1.21958 1.04238 0.86300 0.95590 1.26703 0.73171 0.66502 1.00685 1.99964 1.87189 1.16987 1.99400 1.99921 1.61290 1.66300 1.99745 1.99931 1.81904 1.95295 1.35630 1.99915 1.86139 1.38784 1.96786 1.99952 1.56278 1.92516 1.63560 1.21955 0.84508 1.06102 0.85287 0.90661 0.91356 0.91135 0.92032 0.92249 0.91106 0.91696 0.90708 0.89874 0.81802 0.80826 0.80422 0.76655 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 392. 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 -0.69 -19.73 11.50 -27.83 -0.32 -20.05 16 2 C 0.50 14.27 4.19 36.00 0.15 14.42 16 3 O -0.66 -22.07 17.87 -25.66 -0.46 -22.53 16 4 C 0.08 1.67 3.33 -68.76 -0.23 1.44 16 5 C -0.12 -2.02 5.33 -26.61 -0.14 -2.16 16 6 C -0.12 -1.46 5.88 -26.69 -0.16 -1.62 16 7 C -0.13 -1.40 6.08 -26.61 -0.16 -1.56 16 8 C 0.12 1.41 6.37 -3.71 -0.02 1.38 16 9 N -0.97 -16.92 3.29 -107.70 -0.35 -17.28 16 10 S 2.69 51.12 5.04 -107.50 -0.54 50.58 16 11 O -0.89 -22.29 12.60 -69.53 -0.88 -23.16 16 12 O -0.96 -17.11 16.61 -57.17 -0.95 -18.06 16 13 C -0.61 -9.94 5.66 -39.58 -0.22 -10.16 16 14 C -0.02 -0.19 9.57 -39.58 -0.38 -0.57 16 15 C -0.11 -0.92 10.05 -39.59 -0.40 -1.31 16 16 C -0.06 -0.77 8.62 -39.59 -0.34 -1.11 16 17 C 0.34 5.97 4.82 -39.58 -0.19 5.78 16 18 F -0.04 -0.82 16.66 2.25 0.04 -0.78 16 19 F -0.28 -5.81 15.31 2.25 0.03 -5.77 16 20 F -0.13 -3.24 15.31 2.25 0.03 -3.21 16 21 F -0.22 -4.67 15.31 2.25 0.03 -4.63 16 22 F -0.12 -2.82 15.31 2.25 0.03 -2.79 16 23 C 0.04 0.76 6.42 -39.58 -0.25 0.50 16 24 H 0.08 1.57 8.12 -51.92 -0.42 1.15 16 25 H 0.07 1.21 8.14 -51.93 -0.42 0.79 16 26 H 0.07 1.30 8.00 -51.93 -0.42 0.89 16 27 H 0.06 0.73 8.14 -51.93 -0.42 0.31 16 28 H 0.06 0.65 8.14 -51.93 -0.42 0.23 16 29 H 0.07 0.55 8.14 -51.93 -0.42 0.12 16 30 H 0.06 0.65 8.14 -51.93 -0.42 0.23 16 31 H 0.07 0.84 8.14 -51.93 -0.42 0.41 16 32 H 0.08 0.82 7.20 -51.93 -0.37 0.44 16 33 H 0.16 1.15 8.04 -52.49 -0.42 0.72 16 34 H 0.17 0.62 8.06 -52.49 -0.42 0.20 16 35 H 0.18 1.87 7.40 -52.49 -0.39 1.48 16 36 H 0.22 5.07 5.03 -52.49 -0.26 4.81 16 LS Contribution 321.84 15.07 4.85 4.85 Total: -1.00 -39.96 321.84 -6.07 -46.03 By element: Atomic # 1 Polarization: 17.03 SS G_CDS: -5.25 Total: 11.78 kcal Atomic # 6 Polarization: 7.37 SS G_CDS: -2.35 Total: 5.02 kcal Atomic # 7 Polarization: -16.92 SS G_CDS: -0.35 Total: -17.28 kcal Atomic # 8 Polarization: -81.20 SS G_CDS: -2.60 Total: -83.80 kcal Atomic # 9 Polarization: -17.36 SS G_CDS: 0.18 Total: -17.18 kcal Atomic # 16 Polarization: 51.12 SS G_CDS: -0.54 Total: 50.58 kcal Total LS contribution 4.85 Total: 4.85 kcal Total: -39.96 -6.07 -46.03 kcal The number of atoms in the molecule is 36 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. REAL300007577561.mol2 37 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 266.425 kcal (2) G-P(sol) polarization free energy of solvation -39.965 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 226.460 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.070 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.034 kcal (6) G-S(sol) free energy of system = (1) + (5) 220.391 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 18.61 seconds