Wall clock time and date at job start Thu Jan 16 2020 19:38:00 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 C 1.53006 * 1 3 3 C 1.50707 * 109.87073 * 2 1 4 4 O 1.21926 * 119.99799 * 59.30039 * 3 2 1 5 5 O 1.21921 * 119.99843 * 239.29770 * 3 2 1 6 6 C 1.54320 * 109.88081 * 121.17399 * 2 1 3 7 7 C 1.55156 * 102.93917 * 97.22807 * 6 2 1 8 8 C 1.54907 * 101.58616 * 35.50139 * 7 6 2 9 9 N 1.47020 * 109.88096 * 238.98586 * 2 1 3 10 10 S 1.65595 * 125.64966 * 59.50430 * 9 2 1 11 11 O 1.42098 * 106.40519 * 23.53568 * 10 9 2 12 12 O 1.42108 * 106.40334 * 156.45866 * 10 9 2 13 13 C 1.76202 * 107.21884 * 269.99525 * 10 9 2 14 14 C 1.38240 * 119.99889 * 270.27752 * 13 10 9 15 15 C 1.38237 * 119.99629 * 179.97438 * 14 13 10 16 16 C 1.38230 * 120.00061 * 359.97270 * 15 14 13 17 Xx 1.81005 * 119.99947 * 179.97438 * 16 15 14 18 17 F 9.09492 * 45.18437 * 229.66119 * 2 1 3 19 18 F 1.60994 * 90.00092 * 134.99937 * 17 16 15 20 19 F 1.61010 * 89.99879 * 315.00205 * 17 16 15 21 20 F 1.60998 * 90.00201 * 225.00368 * 17 16 15 22 21 F 1.61003 * 90.00067 * 44.99969 * 17 16 15 23 22 C 1.38234 * 120.00336 * 359.96296 * 16 15 14 24 23 C 1.38230 * 120.00076 * 89.99973 * 13 10 9 25 24 H 1.09001 * 109.47002 * 181.01300 * 1 2 3 26 25 H 1.08993 * 109.46955 * 301.01737 * 1 2 3 27 26 H 1.09000 * 109.47050 * 61.01566 * 1 2 3 28 27 H 1.08997 * 110.72098 * 215.58751 * 6 2 1 29 28 H 1.08999 * 110.72185 * 338.86554 * 6 2 1 30 29 H 1.09003 * 111.00633 * 153.57658 * 7 6 2 31 30 H 1.08996 * 111.00653 * 277.42263 * 7 6 2 32 31 H 1.09001 * 110.37141 * 81.82438 * 8 7 6 33 32 H 1.08997 * 110.36930 * 204.15198 * 8 7 6 34 33 H 1.08000 * 120.00049 * 359.97377 * 14 13 10 35 34 H 1.08003 * 119.99472 * 179.97438 * 15 14 13 36 35 H 1.07996 * 120.00071 * 180.02562 * 23 16 15 37 36 H 1.08001 * 119.99994 * 0.20793 * 24 13 10 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 1.5301 0.0000 0.0000 3 6 2.0423 1.4173 0.0000 4 8 1.7425 2.1739 0.9080 5 8 2.7565 1.8074 -0.9079 6 6 2.0549 -0.7512 1.2417 7 6 2.3519 -2.1704 0.6893 8 6 2.8569 -1.8487 -0.7394 9 7 2.0300 -0.7124 -1.1849 10 16 1.7161 -0.3060 -2.7592 11 8 1.3881 1.0767 -2.7590 12 8 2.7742 -0.8537 -3.5338 13 6 0.2535 -1.1642 -3.2378 14 6 0.3433 -2.4277 -3.7913 15 6 -0.8042 -3.1012 -4.1662 16 6 -2.0415 -2.5114 -3.9871 17 9 -4.8803 -4.1763 -4.9177 18 9 -4.2444 -2.9729 -3.0912 19 9 -2.8435 -3.8131 -5.8661 20 9 -4.1057 -2.0511 -5.1685 21 9 -2.9824 -4.7349 -3.7888 22 6 -2.1314 -1.2484 -3.4324 23 6 -0.9841 -0.5763 -3.0544 24 1 -0.3633 -1.0275 0.0182 25 1 -0.3633 0.5295 0.8807 26 1 -0.3633 0.4980 -0.8990 27 1 2.9656 -0.2854 1.6179 28 1 1.2918 -0.7918 2.0189 29 1 3.1271 -2.6636 1.2759 30 1 1.4453 -2.7745 0.6565 31 1 3.9092 -1.5656 -0.7151 32 1 2.7089 -2.7060 -1.3960 33 1 1.3100 -2.8887 -3.9308 34 1 -0.7340 -4.0882 -4.5990 35 1 -3.0981 -0.7878 -3.2921 36 1 -1.0544 0.4104 -2.6209 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 REAL300017146071.mol2 37 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 19:38:00 Heat of formation + Delta-G solvation = 222.230632 kcal Electronic energy + Delta-G solvation = -34790.866141 eV Core-core repulsion = 28992.067842 eV Total energy + Delta-G solvation = -5798.798299 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 13.22 seconds Orbital eigenvalues (eV) -43.48633 -43.44061 -42.80567 -42.57973 -42.53398 -40.33459 -39.04405 -37.02008 -36.06266 -35.45180 -32.44506 -32.35355 -31.98086 -30.72084 -30.48860 -25.53538 -23.93983 -23.61303 -22.31886 -20.91980 -19.60028 -18.91633 -17.48510 -16.65601 -16.26496 -15.97895 -15.70510 -15.29041 -14.78001 -14.67979 -14.58034 -14.26584 -14.08952 -13.87238 -13.60641 -13.51719 -13.34659 -13.28385 -13.24169 -13.03947 -12.96935 -12.96609 -12.68774 -12.52745 -12.43186 -12.29068 -12.12678 -12.06058 -11.86006 -11.72464 -11.67727 -11.58974 -11.40772 -11.25906 -11.12071 -11.05064 -10.91920 -10.78787 -10.47558 -10.30159 -10.15870 -9.98930 -8.99447 -7.66743 -7.50179 -6.96432 -4.14137 -3.78411 -2.50043 -0.47200 0.05893 0.45855 2.20692 3.23214 3.32243 3.53134 3.75184 4.04091 4.12793 4.52357 4.58521 4.62129 4.73965 4.87646 4.89519 5.02735 5.16989 5.26619 5.41948 5.45429 5.55916 5.65904 5.77435 5.85941 5.99740 6.08573 6.23865 6.35294 6.36299 6.42719 6.75481 6.85858 6.93226 10.50411 10.86382 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.016712 B = 0.003623 C = 0.003570 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1675.015936 B = 7726.661831 C = 7840.650608 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.153 4.153 2 C 0.101 3.899 3 C 0.495 3.505 4 O -0.691 6.691 5 O -0.665 6.665 6 C -0.097 4.097 7 C -0.133 4.133 8 C 0.122 3.878 9 N -0.971 5.971 10 S 2.704 3.296 11 O -0.888 6.888 12 O -0.951 6.951 13 C -0.676 4.676 14 C 0.029 3.971 15 C -0.132 4.132 16 C 0.408 3.592 17 F -0.014 7.014 18 F -0.231 7.231 19 F -0.229 7.229 20 F -0.120 7.120 21 F -0.186 7.186 22 C -0.129 4.129 23 C 0.034 3.966 24 H 0.049 0.951 25 H 0.082 0.918 26 H 0.047 0.953 27 H 0.075 0.925 28 H 0.077 0.923 29 H 0.078 0.922 30 H 0.070 0.930 31 H 0.073 0.927 32 H 0.067 0.933 33 H 0.189 0.811 34 H 0.186 0.814 35 H 0.186 0.814 36 H 0.194 0.806 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.363 -12.589 -4.408 14.034 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 -0.212 4.212 2 C 0.012 3.988 3 C 0.328 3.672 4 O -0.606 6.606 5 O -0.578 6.578 6 C -0.137 4.137 7 C -0.172 4.172 8 C -0.004 4.004 9 N -0.811 5.811 10 S 2.785 3.215 11 O -0.878 6.878 12 O -0.942 6.942 13 C -0.752 4.752 14 C 0.011 3.989 15 C -0.150 4.150 16 C 0.401 3.599 17 F -0.014 7.014 18 F -0.228 7.228 19 F -0.226 7.226 20 F -0.120 7.120 21 F -0.185 7.185 22 C -0.147 4.147 23 C 0.016 3.984 24 H 0.068 0.932 25 H 0.101 0.899 26 H 0.066 0.934 27 H 0.093 0.907 28 H 0.095 0.905 29 H 0.097 0.903 30 H 0.089 0.911 31 H 0.092 0.908 32 H 0.085 0.915 33 H 0.205 0.795 34 H 0.204 0.796 35 H 0.204 0.796 36 H 0.210 0.790 Dipole moment (debyes) X Y Z Total from point charges -3.807 -11.633 -5.065 13.246 hybrid contribution -2.044 -1.623 -0.321 2.630 sum -5.852 -13.255 -5.386 15.458 Atomic orbital electron populations 1.22188 0.95263 1.00448 1.03255 1.22575 0.93693 0.99376 0.83111 1.18133 0.80534 0.84305 0.84257 1.90666 1.68679 1.56876 1.44416 1.90670 1.45883 1.78091 1.43176 1.22379 1.01973 0.93222 0.96091 1.22818 1.01173 0.97688 0.95508 1.21988 0.95610 0.87175 0.95602 1.58265 1.61335 1.40121 1.21372 1.02363 0.73171 0.74019 0.71946 1.93716 1.83406 1.25832 1.84875 1.93552 1.51079 1.80878 1.68643 1.32859 1.22641 1.08774 1.10963 1.21273 0.96446 0.90779 0.90428 1.21964 0.85059 1.05011 1.02980 1.27153 0.53739 0.80951 0.98089 1.99966 1.25523 1.99797 1.76129 1.99926 1.95953 1.94449 1.32494 1.99927 1.76597 1.56726 1.89332 1.99955 1.82552 1.93350 1.36109 1.99916 1.41579 1.96398 1.80583 1.22050 1.03112 0.90159 0.99406 1.21471 0.86128 0.99608 0.91202 0.93167 0.89927 0.93442 0.90657 0.90480 0.90315 0.91106 0.90849 0.91452 0.79454 0.79647 0.79649 0.78952 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 277. 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 -2.61 8.16 37.16 0.30 -2.30 16 2 C 0.10 2.08 0.81 -131.99 -0.11 1.97 16 3 C 0.50 14.38 6.11 36.01 0.22 14.60 16 4 O -0.69 -22.40 17.75 -20.23 -0.36 -22.76 16 5 O -0.66 -21.47 14.75 -27.53 -0.41 -21.88 16 6 C -0.10 -1.66 5.96 -24.90 -0.15 -1.80 16 7 C -0.13 -1.62 7.08 -24.58 -0.17 -1.80 16 8 C 0.12 1.68 6.98 -2.53 -0.02 1.66 16 9 N -0.97 -17.25 2.85 -98.87 -0.28 -17.53 16 10 S 2.70 47.00 5.05 -107.50 -0.54 46.46 16 11 O -0.89 -19.70 13.72 -66.60 -0.91 -20.61 16 12 O -0.95 -17.03 16.88 -57.17 -0.96 -18.00 16 13 C -0.68 -7.88 5.97 -39.58 -0.24 -8.12 16 14 C 0.03 0.26 9.52 -39.58 -0.38 -0.12 16 15 C -0.13 -1.18 8.62 -39.58 -0.34 -1.52 16 16 C 0.41 4.58 4.82 -39.59 -0.19 4.39 16 17 F -0.01 -0.24 16.66 2.25 0.04 -0.21 16 18 F -0.23 -3.73 15.31 2.25 0.03 -3.69 16 19 F -0.23 -3.60 15.31 2.25 0.03 -3.57 16 20 F -0.12 -1.82 15.31 2.25 0.03 -1.79 16 21 F -0.19 -2.94 15.31 2.25 0.03 -2.90 16 22 C -0.13 -1.26 8.62 -39.58 -0.34 -1.60 16 23 C 0.03 0.36 8.46 -39.59 -0.34 0.02 16 24 H 0.05 0.65 8.14 -51.93 -0.42 0.23 16 25 H 0.08 1.47 8.07 -51.93 -0.42 1.05 16 26 H 0.05 0.77 4.88 -51.93 -0.25 0.51 16 27 H 0.07 1.42 7.85 -51.93 -0.41 1.01 16 28 H 0.08 1.18 7.83 -51.93 -0.41 0.78 16 29 H 0.08 0.79 8.14 -51.93 -0.42 0.37 16 30 H 0.07 0.73 8.14 -51.93 -0.42 0.31 16 31 H 0.07 1.07 8.14 -51.93 -0.42 0.64 16 32 H 0.07 0.67 8.14 -51.93 -0.42 0.25 16 33 H 0.19 1.15 7.62 -52.49 -0.40 0.75 16 34 H 0.19 1.34 7.40 -52.48 -0.39 0.95 16 35 H 0.19 1.51 7.40 -52.49 -0.39 1.13 16 36 H 0.19 1.94 6.09 -52.49 -0.32 1.62 16 LS Contribution 327.87 15.07 4.94 4.94 Total: -1.00 -41.35 327.87 -5.19 -46.55 By element: Atomic # 1 Polarization: 14.70 SS G_CDS: -5.10 Total: 9.60 kcal Atomic # 6 Polarization: 7.13 SS G_CDS: -1.75 Total: 5.38 kcal Atomic # 7 Polarization: -17.25 SS G_CDS: -0.28 Total: -17.53 kcal Atomic # 8 Polarization: -80.60 SS G_CDS: -2.64 Total: -83.24 kcal Atomic # 9 Polarization: -12.33 SS G_CDS: 0.18 Total: -12.16 kcal Atomic # 16 Polarization: 47.00 SS G_CDS: -0.54 Total: 46.46 kcal Total LS contribution 4.94 Total: 4.94 kcal Total: -41.35 -5.19 -46.55 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. REAL300017146071.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 268.776 kcal (2) G-P(sol) polarization free energy of solvation -41.351 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 227.425 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.194 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.545 kcal (6) G-S(sol) free energy of system = (1) + (5) 222.231 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.22 seconds