Wall clock time and date at job start Wed Jan 15 2020 12:41:58 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 1.21924 * 1 3 3 O 1.21924 * 120.00319 * 2 1 4 4 C 1.50701 * 119.99724 * 179.73282 * 2 1 3 5 5 H 1.09006 * 109.58315 * 347.16857 * 4 2 1 6 6 C 1.53192 * 109.58377 * 226.88931 * 4 2 1 7 7 C 1.53043 * 109.31135 * 185.57823 * 6 4 2 8 8 C 1.53035 * 109.54115 * 61.36076 * 7 6 4 9 9 C 1.53194 * 109.31590 * 298.63800 * 8 7 6 10 10 N 1.46920 * 109.58869 * 107.45233 * 4 2 1 11 11 S 1.65606 * 120.65692 * 353.47191 * 10 4 2 12 12 O 1.42099 * 106.40152 * 211.03957 * 11 10 4 13 13 O 1.42105 * 106.39710 * 343.95482 * 11 10 4 14 14 C 1.76201 * 107.22024 * 97.49360 * 11 10 4 15 15 C 1.38234 * 119.99899 * 270.27780 * 14 11 10 16 16 C 1.38231 * 119.99702 * 180.02562 * 15 14 11 17 17 C 1.38233 * 120.00189 * 359.96953 * 16 15 14 18 Xx 1.81004 * 120.00152 * 179.97438 * 17 16 15 19 18 F 8.96104 * 141.38924 * 327.40425 * 2 1 3 20 19 F 1.61000 * 90.00010 * 135.00350 * 18 17 16 21 20 F 1.61009 * 89.99947 * 315.00474 * 18 17 16 22 21 F 1.60998 * 89.99917 * 225.00536 * 18 17 16 23 22 F 1.60999 * 89.99694 * 45.00219 * 18 17 16 24 23 C 1.38227 * 119.99914 * 359.96325 * 17 16 15 25 24 C 1.38227 * 119.99643 * 90.00346 * 14 11 10 26 25 H 1.08995 * 109.49819 * 305.52417 * 6 4 2 27 26 H 1.08994 * 109.50139 * 65.62635 * 6 4 2 28 27 H 1.09001 * 109.46264 * 181.38812 * 7 6 4 29 28 H 1.09003 * 109.45965 * 301.34134 * 7 6 4 30 29 H 1.09002 * 109.49523 * 58.58919 * 8 7 6 31 30 H 1.08996 * 109.50399 * 178.68340 * 8 7 6 32 31 H 1.09001 * 109.59063 * 174.41761 * 9 8 7 33 32 H 1.08999 * 109.58713 * 294.84723 * 9 8 7 34 33 H 1.08002 * 120.00290 * 359.97438 * 15 14 11 35 34 H 1.08009 * 120.00038 * 179.97438 * 16 15 14 36 35 H 1.08006 * 120.00437 * 180.02562 * 24 17 16 37 36 H 1.07997 * 120.00597 * 0.20823 * 25 14 11 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 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 0.0061 5 1 1.2881 -2.1211 0.2380 6 6 3.0836 -1.2518 1.0595 7 6 3.9314 -2.5225 0.9658 8 6 4.5808 -2.6038 -0.4175 9 6 3.4869 -2.6724 -1.4877 10 7 2.5785 -1.5303 -1.3133 11 16 2.2494 -0.5134 -2.5783 12 8 2.3208 -1.3034 -3.7573 13 8 1.0946 0.2272 -2.2077 14 6 3.5737 0.6450 -2.6744 15 6 3.5083 1.8299 -1.9654 16 6 4.5470 2.7388 -2.0413 17 6 5.6512 2.4627 -2.8256 18 9 8.2214 4.7112 -3.0124 19 9 8.0724 2.4559 -2.7471 20 9 5.9495 4.8506 -3.1038 21 9 7.0622 3.4607 -4.5231 22 9 6.9597 3.8457 -1.3278 23 6 5.7172 1.2772 -3.5334 24 6 4.6804 0.3663 -3.4543 25 1 3.7134 -0.3804 0.8803 26 1 2.6402 -1.1827 2.0528 27 1 4.7076 -2.4984 1.7307 28 1 3.2964 -3.3949 1.1207 29 1 5.1965 -1.7196 -0.5828 30 1 5.2030 -3.4968 -0.4755 31 1 3.9409 -2.6305 -2.4777 32 1 2.9272 -3.6015 -1.3790 33 1 2.6454 2.0458 -1.3529 34 1 4.4958 3.6648 -1.4877 35 1 6.5801 1.0612 -4.1459 36 1 4.7319 -0.5599 -4.0074 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 REAL300010893087.mol2 37 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 12:41:58 Heat of formation + Delta-G solvation = 217.710019 kcal Electronic energy + Delta-G solvation = -35204.605374 eV Core-core repulsion = 29405.611047 eV Total energy + Delta-G solvation = -5798.994327 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 16.51 seconds Orbital eigenvalues (eV) -43.22157 -43.13945 -42.50090 -42.30897 -42.29240 -39.96083 -38.81395 -37.34169 -36.12656 -35.42438 -32.50625 -32.21479 -31.93605 -31.58130 -30.67053 -24.55093 -23.58300 -23.34190 -23.22269 -20.26723 -19.34679 -18.90378 -17.75811 -16.61464 -16.32881 -15.48743 -15.37719 -15.14471 -14.61476 -14.37612 -14.33010 -14.20509 -14.11342 -14.00579 -13.95624 -13.57885 -13.47963 -13.22060 -13.10321 -13.02227 -12.93794 -12.83000 -12.70254 -12.43548 -12.18381 -12.17318 -12.04826 -11.90450 -11.81506 -11.75728 -11.61210 -11.30942 -11.15389 -11.03917 -10.97347 -10.78487 -10.67492 -10.64224 -10.24880 -10.10899 -9.86167 -9.71980 -8.70837 -7.81051 -7.62764 -7.30696 -3.88697 -3.51005 -2.18266 -0.14098 0.46932 0.59917 2.56185 3.13886 3.65889 3.89233 3.94440 4.09443 4.49663 4.65494 4.79934 4.91444 4.94812 4.95663 5.10762 5.21234 5.29221 5.34007 5.44259 5.58031 5.60694 5.68766 5.89571 5.91423 5.98419 6.10107 6.21577 6.26668 6.32315 6.37941 6.66921 6.80648 7.05304 10.40524 10.68246 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.014272 B = 0.004098 C = 0.004020 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1961.480798 B = 6831.378530 C = 6963.331885 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.652 6.652 2 C 0.504 3.496 3 O -0.695 6.695 4 C 0.078 3.922 5 H 0.075 0.925 6 C -0.115 4.115 7 C -0.118 4.118 8 C -0.135 4.135 9 C 0.117 3.883 10 N -0.967 5.967 11 S 2.679 3.321 12 O -0.963 6.963 13 O -0.879 6.879 14 C -0.672 4.672 15 C 0.063 3.937 16 C -0.137 4.137 17 C 0.415 3.585 18 F -0.029 7.029 19 F -0.197 7.197 20 F -0.121 7.121 21 F -0.235 7.235 22 F -0.226 7.226 23 C -0.149 4.149 24 C 0.023 3.977 25 H 0.073 0.927 26 H 0.067 0.933 27 H 0.059 0.941 28 H 0.060 0.940 29 H 0.064 0.936 30 H 0.070 0.930 31 H 0.080 0.920 32 H 0.075 0.925 33 H 0.236 0.764 34 H 0.184 0.816 35 H 0.183 0.817 36 H 0.182 0.818 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.187 -6.296 -3.790 11.001 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 -0.562 6.562 2 C 0.338 3.662 3 O -0.615 6.615 4 C -0.030 4.030 5 H 0.093 0.907 6 C -0.155 4.155 7 C -0.156 4.156 8 C -0.174 4.174 9 C -0.008 4.008 10 N -0.808 5.808 11 S 2.763 3.237 12 O -0.953 6.953 13 O -0.869 6.869 14 C -0.752 4.752 15 C 0.046 3.954 16 C -0.155 4.155 17 C 0.409 3.591 18 F -0.028 7.028 19 F -0.196 7.196 20 F -0.120 7.120 21 F -0.233 7.233 22 F -0.223 7.223 23 C -0.167 4.167 24 C 0.004 3.996 25 H 0.092 0.908 26 H 0.086 0.914 27 H 0.078 0.922 28 H 0.079 0.921 29 H 0.083 0.917 30 H 0.089 0.911 31 H 0.099 0.901 32 H 0.093 0.907 33 H 0.251 0.749 34 H 0.201 0.799 35 H 0.200 0.800 36 H 0.199 0.801 Dipole moment (debyes) X Y Z Total from point charges 7.221 -5.957 -4.341 10.319 hybrid contribution 2.238 0.794 0.189 2.382 sum 9.459 -5.163 -4.151 11.548 Atomic orbital electron populations 1.90677 1.17092 1.89210 1.59248 1.17814 0.86611 0.85065 0.76755 1.90198 1.73702 1.33531 1.64042 1.23116 0.94681 1.05201 0.79994 0.90737 1.21700 0.97370 0.97569 0.98815 1.21515 0.99084 0.98834 0.96128 1.21919 0.97512 1.02089 0.95843 1.21468 0.91009 0.89526 0.98822 1.57623 1.59121 1.38281 1.25822 1.03073 0.74223 0.73501 0.72869 1.93557 1.86873 1.68780 1.46066 1.93818 1.41899 1.70948 1.80243 1.32255 1.19779 1.16147 1.07048 1.22947 0.95734 0.86419 0.90262 1.22373 0.87886 1.04862 1.00382 1.27599 0.60077 0.71701 0.99743 1.99964 1.92087 1.13574 1.97213 1.99914 1.93253 1.28317 1.98071 1.99953 1.99673 1.96584 1.15808 1.99927 1.82981 1.69858 1.70493 1.99927 1.92972 1.82994 1.46451 1.21806 1.02858 0.88842 1.03191 1.21253 0.87115 0.97262 0.93932 0.90829 0.91388 0.92219 0.92092 0.91674 0.91091 0.90118 0.90664 0.74875 0.79880 0.80033 0.80077 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 343. 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 -0.65 -20.56 17.16 -27.32 -0.47 -21.03 16 2 C 0.50 13.41 4.04 36.01 0.15 13.56 16 3 O -0.70 -18.44 12.50 -27.34 -0.34 -18.78 16 4 C 0.08 1.56 3.35 -68.75 -0.23 1.33 16 5 H 0.07 1.49 8.13 -51.93 -0.42 1.07 16 6 C -0.12 -1.94 5.25 -26.61 -0.14 -2.08 16 7 C -0.12 -1.47 5.88 -26.69 -0.16 -1.63 16 8 C -0.13 -1.47 6.08 -26.61 -0.16 -1.64 16 9 C 0.12 1.44 6.35 -3.69 -0.02 1.42 16 10 N -0.97 -16.37 3.30 -107.67 -0.36 -16.72 16 11 S 2.68 48.02 5.21 -107.50 -0.56 47.46 16 12 O -0.96 -16.54 16.27 -57.17 -0.93 -17.47 16 13 O -0.88 -20.73 12.30 -70.12 -0.86 -21.59 16 14 C -0.67 -9.90 5.97 -39.59 -0.24 -10.13 16 15 C 0.06 1.00 8.78 -39.59 -0.35 0.65 16 16 C -0.14 -1.94 8.62 -39.59 -0.34 -2.28 16 17 C 0.42 6.00 4.82 -39.59 -0.19 5.81 16 18 F -0.03 -0.55 16.66 2.25 0.04 -0.52 16 19 F -0.20 -3.60 15.31 2.25 0.03 -3.56 16 20 F -0.12 -2.17 15.32 2.25 0.03 -2.13 16 21 F -0.24 -4.27 15.32 2.25 0.03 -4.23 16 22 F -0.23 -4.31 15.31 2.25 0.03 -4.28 16 23 C -0.15 -1.73 8.62 -39.58 -0.34 -2.07 16 24 C 0.02 0.25 9.52 -39.58 -0.38 -0.12 16 25 H 0.07 1.30 7.76 -51.93 -0.40 0.90 16 26 H 0.07 1.14 8.14 -51.93 -0.42 0.72 16 27 H 0.06 0.66 8.14 -51.93 -0.42 0.24 16 28 H 0.06 0.72 8.14 -51.93 -0.42 0.30 16 29 H 0.06 0.72 8.14 -51.93 -0.42 0.30 16 30 H 0.07 0.60 8.14 -51.93 -0.42 0.18 16 31 H 0.08 0.80 7.35 -51.93 -0.38 0.42 16 32 H 0.08 0.84 8.14 -51.93 -0.42 0.42 16 33 H 0.24 4.44 4.54 -52.49 -0.24 4.20 16 34 H 0.18 2.39 7.40 -52.48 -0.39 2.00 16 35 H 0.18 1.76 7.40 -52.48 -0.39 1.37 16 36 H 0.18 1.41 7.62 -52.49 -0.40 1.01 16 LS Contribution 321.00 15.07 4.84 4.84 Total: -1.00 -36.01 321.00 -6.07 -42.08 By element: Atomic # 1 Polarization: 18.27 SS G_CDS: -5.16 Total: 13.11 kcal Atomic # 6 Polarization: 5.22 SS G_CDS: -2.40 Total: 2.82 kcal Atomic # 7 Polarization: -16.37 SS G_CDS: -0.36 Total: -16.72 kcal Atomic # 8 Polarization: -76.26 SS G_CDS: -2.60 Total: -78.87 kcal Atomic # 9 Polarization: -14.90 SS G_CDS: 0.18 Total: -14.72 kcal Atomic # 16 Polarization: 48.02 SS G_CDS: -0.56 Total: 47.46 kcal Total LS contribution 4.84 Total: 4.84 kcal Total: -36.01 -6.07 -42.08 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. REAL300010893087.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 259.787 kcal (2) G-P(sol) polarization free energy of solvation -36.012 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 223.776 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.066 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.077 kcal (6) G-S(sol) free energy of system = (1) + (5) 217.710 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.51 seconds