Wall clock time and date at job start Thu Jan 16 2020 19:53:50 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 C 2 2 N 1.46502 * 1 3 3 C 1.46503 * 120.00345 * 2 1 4 4 C 1.53002 * 109.46795 * 7.10560 * 3 2 1 5 5 C 1.52997 * 109.47169 * 127.10483 * 3 2 1 6 6 C 1.50695 * 109.47031 * 247.10889 * 3 2 1 7 7 O 1.21921 * 120.00441 * 359.97438 * 6 3 2 8 8 O 1.21927 * 119.99941 * 179.97438 * 6 3 2 9 9 S 1.65604 * 119.99941 * 179.97438 * 2 1 3 10 10 O 1.42103 * 106.40171 * 29.80835 * 9 2 1 11 11 O 1.42100 * 106.40320 * 162.72743 * 9 2 1 12 12 C 1.76198 * 107.21953 * 276.26911 * 9 2 1 13 13 C 1.38209 * 119.99881 * 264.22287 * 12 9 2 14 14 C 1.38254 * 119.99898 * 180.02562 * 13 12 9 15 15 C 1.38216 * 120.00302 * 359.97430 * 14 13 12 16 16 C 1.38258 * 119.99454 * 359.97438 * 15 14 13 17 Xx 1.81006 * 119.99765 * 179.97438 * 16 15 14 18 17 F 7.40939 * 69.23583 * 134.55071 * 2 1 3 19 18 F 1.60997 * 90.00118 * 315.00115 * 17 16 15 20 19 F 1.61005 * 90.00018 * 134.99979 * 17 16 15 21 20 F 1.61006 * 89.99760 * 45.00049 * 17 16 15 22 21 F 1.61000 * 89.99951 * 225.00010 * 17 16 15 23 22 C 1.38213 * 120.00369 * 359.81723 * 16 15 14 24 23 H 1.09000 * 109.46739 * 89.99754 * 1 2 3 25 24 H 1.08997 * 109.47248 * 210.00047 * 1 2 3 26 25 H 1.08997 * 109.46864 * 330.00521 * 1 2 3 27 26 H 1.09004 * 109.46908 * 60.00321 * 4 3 2 28 27 H 1.08998 * 109.46761 * 179.97438 * 4 3 2 29 28 H 1.09001 * 109.47154 * 299.99857 * 4 3 2 30 29 H 1.08997 * 109.47049 * 66.11161 * 5 3 2 31 30 H 1.08998 * 109.46956 * 186.10802 * 5 3 2 32 31 H 1.08999 * 109.47123 * 306.11050 * 5 3 2 33 32 H 1.07997 * 120.00144 * 359.97113 * 13 12 9 34 33 H 1.08001 * 120.00177 * 179.97438 * 14 13 12 35 34 H 1.07996 * 120.00666 * 179.97438 * 15 14 13 36 35 H 1.08001 * 120.00303 * 180.02562 * 23 16 15 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 7 1.4650 0.0000 0.0000 3 6 2.1976 1.2687 0.0000 4 6 1.2130 2.4261 0.1784 5 6 3.2062 1.2752 1.1504 6 6 2.9274 1.4273 -1.3089 7 8 2.8438 0.5608 -2.1625 8 8 3.6015 2.4223 -1.5143 9 16 2.2930 -1.4342 0.0006 10 8 1.4693 -2.3734 -0.6766 11 8 3.6210 -1.1311 -0.4042 12 6 2.3947 -1.9771 1.6738 13 6 3.5206 -1.6958 2.4244 14 6 3.6006 -2.1222 3.7371 15 6 2.5544 -2.8293 4.2990 16 6 1.4276 -3.1097 3.5485 17 9 -1.1618 -4.8604 4.9372 18 9 1.1053 -5.0816 4.9182 19 9 -0.9899 -2.9911 3.6500 20 9 0.1580 -3.1307 5.6115 21 9 -0.0424 -4.9420 2.9567 22 6 1.3458 -2.6797 2.2375 23 1 -0.3633 0.0000 -1.0277 24 1 -0.3633 -0.8899 0.5138 25 1 -0.3633 0.8900 0.5137 26 1 0.6851 2.3113 1.1252 27 1 1.7581 3.3700 0.1789 28 1 0.4944 2.4215 -0.6412 29 1 3.9710 0.5204 0.9674 30 1 3.6740 2.2574 1.2179 31 1 2.6923 1.0525 2.0855 32 1 4.3383 -1.1437 1.9852 33 1 4.4806 -1.9028 4.3235 34 1 2.6170 -3.1628 5.3243 35 1 0.4655 -2.8984 1.6513 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 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 REAL300017209201.mol2 36 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 19:53:50 Heat of formation + Delta-G solvation = 221.924410 kcal Electronic energy + Delta-G solvation = -33547.369232 eV Core-core repulsion = 27876.783795 eV Total energy + Delta-G solvation = -5670.585437 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 24.32 seconds Orbital eigenvalues (eV) -43.15593 -43.00978 -42.91002 -42.80354 -42.54425 -40.43234 -38.48644 -37.00298 -35.53633 -35.47348 -32.60905 -32.46397 -31.93255 -30.97225 -27.56375 -25.38465 -24.33125 -23.45705 -21.79041 -19.38008 -18.64473 -17.80932 -16.77595 -16.70149 -16.40306 -15.67033 -15.24828 -14.75042 -14.60446 -14.37547 -14.19376 -13.84964 -13.53435 -13.51188 -13.30196 -13.23711 -13.07634 -12.98626 -12.94641 -12.92598 -12.86166 -12.68194 -12.64618 -12.58546 -12.53525 -12.33643 -12.13657 -11.86713 -11.75544 -11.68850 -11.53966 -11.35719 -11.28575 -11.16348 -11.05926 -10.80149 -10.57591 -10.32455 -10.19932 -10.10193 -9.10029 -7.72787 -7.56860 -6.98778 -4.05963 -3.55602 -2.59793 -0.45824 -0.14837 0.41560 2.14872 3.14319 3.24237 3.47463 3.87433 3.93979 3.99703 4.08102 4.56447 4.65668 4.82497 4.87917 5.01071 5.06675 5.22996 5.33852 5.50875 5.60126 5.69101 5.86885 5.98949 6.03182 6.13238 6.15421 6.35765 6.50658 6.67730 6.87458 7.06098 10.46706 10.81653 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.018909 B = 0.004209 C = 0.004107 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1480.410884 B = 6651.458964 C = 6815.897464 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.086 3.914 2 N -0.957 5.957 3 C 0.101 3.899 4 C -0.128 4.128 5 C -0.169 4.169 6 C 0.500 3.500 7 O -0.675 6.675 8 O -0.687 6.687 9 S 2.691 3.309 10 O -0.943 6.943 11 O -0.897 6.897 12 C -0.629 4.629 13 C -0.008 4.008 14 C -0.078 4.078 15 C -0.066 4.066 16 C 0.344 3.656 17 F -0.135 7.135 18 F -0.176 7.176 19 F -0.159 7.159 20 F -0.176 7.176 21 F -0.151 7.151 22 C -0.017 4.017 23 H 0.065 0.935 24 H 0.058 0.942 25 H 0.080 0.920 26 H 0.050 0.950 27 H 0.074 0.926 28 H 0.058 0.942 29 H 0.068 0.932 30 H 0.084 0.916 31 H 0.047 0.953 32 H 0.186 0.814 33 H 0.186 0.814 34 H 0.186 0.814 35 H 0.188 0.812 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.013 -4.258 14.616 15.223 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 -0.060 4.060 2 N -0.798 5.798 3 C 0.012 3.988 4 C -0.187 4.187 5 C -0.227 4.227 6 C 0.333 3.667 7 O -0.589 6.589 8 O -0.602 6.602 9 S 2.770 3.230 10 O -0.933 6.933 11 O -0.887 6.887 12 C -0.704 4.704 13 C -0.026 4.026 14 C -0.096 4.096 15 C -0.084 4.084 16 C 0.337 3.663 17 F -0.135 7.135 18 F -0.174 7.174 19 F -0.158 7.158 20 F -0.174 7.174 21 F -0.149 7.149 22 C -0.035 4.035 23 H 0.084 0.916 24 H 0.077 0.923 25 H 0.099 0.901 26 H 0.069 0.931 27 H 0.093 0.907 28 H 0.077 0.923 29 H 0.087 0.913 30 H 0.103 0.897 31 H 0.066 0.934 32 H 0.203 0.797 33 H 0.203 0.797 34 H 0.203 0.797 35 H 0.205 0.795 Dipole moment (debyes) X Y Z Total from point charges 0.546 -4.659 13.605 14.391 hybrid contribution -1.542 -0.796 1.814 2.511 sum -0.996 -5.455 15.419 16.386 Atomic orbital electron populations 1.21590 0.79134 1.02316 1.02955 1.57148 1.14332 1.20616 1.87745 1.22094 0.92779 0.81499 1.02384 1.21806 0.98611 0.97867 1.00382 1.22376 0.99217 1.05126 0.96010 1.18105 0.79857 0.84615 0.84137 1.90634 1.71448 1.48889 1.47937 1.90658 1.49502 1.37372 1.82714 1.02962 0.74813 0.72899 0.72344 1.93572 1.69462 1.61775 1.68485 1.93653 1.35501 1.82922 1.76642 1.33130 0.97724 1.09867 1.29719 1.21834 0.96244 0.91554 0.92970 1.21716 0.96564 0.96097 0.95266 1.22078 0.86763 0.95347 1.04215 1.27023 0.62678 0.90818 0.85804 1.99998 1.92885 1.96859 1.23718 1.99921 1.64126 1.93441 1.59919 1.99920 1.85365 1.84822 1.45643 1.99921 1.83006 1.95824 1.38655 1.99922 1.97094 1.98128 1.19770 1.21405 1.00229 0.91611 0.90255 0.91630 0.92327 0.90130 0.93113 0.90725 0.92294 0.91350 0.89704 0.93387 0.79735 0.79673 0.79666 0.79536 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 547. 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 0.09 1.26 9.51 59.85 0.57 1.83 16 2 N -0.96 -17.64 2.76 -108.95 -0.30 -17.94 16 3 C 0.10 2.10 0.95 -132.97 -0.13 1.97 16 4 C -0.13 -2.23 7.07 37.16 0.26 -1.97 16 5 C -0.17 -2.82 7.43 37.16 0.28 -2.54 16 6 C 0.50 14.66 5.91 36.00 0.21 14.87 16 7 O -0.67 -22.04 15.38 -26.91 -0.41 -22.46 16 8 O -0.69 -22.35 17.71 -20.23 -0.36 -22.71 16 9 S 2.69 48.96 4.42 -107.50 -0.47 48.48 16 10 O -0.94 -18.84 16.75 -57.17 -0.96 -19.80 16 11 O -0.90 -19.47 12.43 -65.85 -0.82 -20.28 16 12 C -0.63 -7.57 5.94 -39.58 -0.23 -7.80 16 13 C -0.01 -0.07 8.67 -39.59 -0.34 -0.41 16 14 C -0.08 -0.40 10.05 -39.58 -0.40 -0.80 16 15 C -0.07 -0.48 8.62 -39.58 -0.34 -0.82 16 16 C 0.34 3.93 4.82 -39.58 -0.19 3.74 16 17 F -0.13 -2.63 16.66 2.25 0.04 -2.59 16 18 F -0.18 -2.81 15.32 2.25 0.03 -2.77 16 19 F -0.16 -2.68 15.30 2.25 0.03 -2.64 16 20 F -0.18 -2.78 15.31 2.25 0.03 -2.75 16 21 F -0.15 -2.62 15.32 2.25 0.03 -2.58 16 22 C -0.02 -0.20 8.10 -39.58 -0.32 -0.52 16 23 H 0.07 1.02 8.14 -51.93 -0.42 0.60 16 24 H 0.06 0.69 7.95 -51.93 -0.41 0.28 16 25 H 0.08 0.98 5.68 -51.93 -0.30 0.68 16 26 H 0.05 0.68 7.21 -51.93 -0.37 0.30 16 27 H 0.07 1.34 8.09 -51.93 -0.42 0.92 16 28 H 0.06 1.03 7.54 -51.93 -0.39 0.64 16 29 H 0.07 1.14 4.47 -51.93 -0.23 0.91 16 30 H 0.08 1.43 8.14 -51.93 -0.42 1.01 16 31 H 0.05 0.58 8.10 -51.93 -0.42 0.16 16 32 H 0.19 1.42 6.13 -52.49 -0.32 1.10 16 33 H 0.19 0.11 8.06 -52.49 -0.42 -0.31 16 34 H 0.19 0.98 7.40 -52.49 -0.39 0.60 16 35 H 0.19 2.23 7.10 -52.49 -0.37 1.85 16 LS Contribution 318.43 15.07 4.80 4.80 Total: -1.00 -43.06 318.43 -3.88 -46.94 By element: Atomic # 1 Polarization: 13.64 SS G_CDS: -4.90 Total: 8.74 kcal Atomic # 6 Polarization: 8.18 SS G_CDS: -0.63 Total: 7.55 kcal Atomic # 7 Polarization: -17.64 SS G_CDS: -0.30 Total: -17.94 kcal Atomic # 8 Polarization: -82.70 SS G_CDS: -2.55 Total: -85.25 kcal Atomic # 9 Polarization: -13.51 SS G_CDS: 0.18 Total: -13.34 kcal Atomic # 16 Polarization: 48.96 SS G_CDS: -0.47 Total: 48.48 kcal Total LS contribution 4.80 Total: 4.80 kcal Total: -43.06 -3.88 -46.94 kcal The number of atoms in the molecule is 35 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. REAL300017209201.mol2 36 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 268.868 kcal (2) G-P(sol) polarization free energy of solvation -43.063 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 225.805 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.881 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.944 kcal (6) G-S(sol) free energy of system = (1) + (5) 221.924 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 24.32 seconds