Wall clock time and date at job start Mon Jan 13 2020 21:20:14 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 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 C 1.53302 * 109.51141 * 245.25267 * 4 2 1 6 6 N 1.47154 * 108.38509 * 172.22219 * 5 4 2 7 7 S 1.65595 * 120.98130 * 129.48676 * 6 5 4 8 8 O 1.42105 * 106.40324 * 203.54066 * 7 6 5 9 9 O 1.42096 * 106.40161 * 336.45852 * 7 6 5 10 10 C 1.76202 * 107.21839 * 90.00263 * 7 6 5 11 11 C 1.38233 * 119.99881 * 270.27343 * 10 7 6 12 12 C 1.38233 * 120.00102 * 180.02562 * 11 10 7 13 13 C 1.38229 * 120.00189 * 359.97438 * 12 11 10 14 Xx 1.80999 * 120.00409 * 179.97438 * 13 12 11 15 14 F 9.05120 * 136.12987 * 132.93849 * 5 1 2 16 15 F 1.61001 * 90.00069 * 135.00098 * 14 13 12 17 16 F 1.60993 * 89.99899 * 315.00311 * 14 13 12 18 17 F 1.60999 * 90.00112 * 224.99938 * 14 13 12 19 18 F 1.61004 * 89.99503 * 45.00216 * 14 13 12 20 19 C 1.38242 * 119.99762 * 359.95751 * 13 12 11 21 20 C 1.38232 * 120.00036 * 359.85805 * 20 13 12 22 21 C 1.47154 * 118.03396 * 309.46724 * 6 5 4 23 22 C 1.53293 * 108.38953 * 50.53405 * 22 6 5 24 23 O 1.42963 * 109.22224 * 307.69800 * 23 22 6 25 24 H 1.09000 * 109.52049 * 125.10101 * 4 2 1 26 25 H 1.08995 * 109.68379 * 291.94530 * 5 4 2 27 26 H 1.09004 * 109.68002 * 52.50223 * 5 4 2 28 27 H 1.08004 * 119.99890 * 359.97309 * 11 10 7 29 28 H 1.08001 * 119.99928 * 179.97438 * 12 11 10 30 29 H 1.07997 * 119.99959 * 180.02562 * 20 13 12 31 30 H 1.07999 * 120.00239 * 180.02562 * 21 20 13 32 31 H 1.09004 * 109.68415 * 170.25830 * 22 6 5 33 32 H 1.09004 * 109.68218 * 290.80958 * 22 6 5 34 33 H 1.09004 * 109.51231 * 67.61592 * 23 22 6 35 34 H 1.08997 * 109.51516 * 187.77158 * 23 22 6 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 2.7527 -1.4397 1.3191 6 7 3.3248 -2.7940 1.3822 7 16 4.9293 -3.0267 1.7195 8 8 5.2730 -4.2953 1.1793 9 8 5.5935 -1.8231 1.3600 10 6 5.0784 -3.1740 3.4690 11 6 5.2848 -2.0469 4.2424 12 6 5.4023 -2.1625 5.6148 13 6 5.3130 -3.4050 6.2140 14 9 5.6026 -3.6908 9.6097 15 9 4.2010 -4.5500 8.0363 16 9 6.7340 -2.5628 7.9858 17 9 6.4519 -4.8161 7.8202 18 9 4.4831 -2.2967 8.2018 19 6 5.1052 -4.5319 5.4408 20 6 4.9838 -4.4159 4.0687 21 6 2.4289 -3.9354 1.1371 22 6 1.6649 -3.6791 -0.1669 23 8 1.0491 -2.3904 -0.1061 24 1 2.6665 -1.3289 -0.8343 25 1 3.5537 -0.7011 1.3477 26 1 2.0802 -1.2856 2.1630 27 1 5.3550 -1.0762 3.7742 28 1 5.5640 -1.2820 6.2190 29 1 5.0349 -5.5026 5.9089 30 1 4.8211 -5.2962 3.4646 31 1 3.0156 -4.8495 1.0452 32 1 1.7239 -4.0325 1.9627 33 1 2.3580 -3.7121 -1.0075 34 1 0.8983 -4.4432 -0.2959 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 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 REAL300007641594.mol2 35 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 21:20:14 Heat of formation + Delta-G solvation = 176.015934 kcal Electronic energy + Delta-G solvation = -33848.511027 eV Core-core repulsion = 27884.564135 eV Total energy + Delta-G solvation = -5963.946892 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 364.051 amu Computer time = 32.12 seconds Orbital eigenvalues (eV) -43.32298 -43.17008 -43.11364 -43.01414 -42.73091 -40.66479 -39.12713 -37.80908 -36.76760 -36.33534 -34.67785 -32.67741 -32.38255 -32.34102 -31.04225 -27.03501 -24.45009 -24.17399 -23.95671 -21.76232 -19.91724 -18.63127 -18.43307 -17.67802 -17.08004 -16.18811 -16.14645 -15.84369 -15.71602 -15.06136 -15.01741 -14.86480 -14.80729 -14.68716 -14.09187 -14.03568 -13.69559 -13.50572 -13.46065 -13.20484 -13.11164 -13.09393 -13.02108 -12.87003 -12.85801 -12.81192 -12.74616 -12.69242 -12.54938 -12.53308 -12.49540 -12.36931 -11.87607 -11.76324 -11.37279 -11.15973 -11.05598 -10.70819 -10.57144 -10.34263 -10.30070 -10.05969 -8.73292 -7.83830 -7.70828 -7.27445 -4.24447 -3.73419 -2.84607 -0.84950 -0.24722 -0.20630 1.84401 2.46327 3.00202 3.18091 3.20694 3.34442 3.77373 4.07349 4.24244 4.26120 4.27980 4.55449 4.59843 4.60473 4.82962 4.89240 5.10927 5.11741 5.19215 5.29867 5.57004 5.72576 5.80529 5.87582 5.93816 6.19590 6.51906 6.56572 7.75118 10.29062 10.72355 Molecular weight = 364.05amu Principal moments of inertia in cm(-1) A = 0.015016 B = 0.003091 C = 0.002925 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1864.236691 B = 9057.184264 C = 9571.805395 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.666 6.666 2 C 0.507 3.493 3 O -0.684 6.684 4 C 0.016 3.984 5 C 0.102 3.898 6 N -0.989 5.989 7 S 2.686 3.314 8 O -0.940 6.940 9 O -0.928 6.928 10 C -0.674 4.674 11 C 0.041 3.959 12 C -0.127 4.127 13 C 0.413 3.587 14 F -0.130 7.130 15 F -0.167 7.167 16 F -0.165 7.165 17 F -0.170 7.170 18 F -0.159 7.159 19 C -0.129 4.129 20 C 0.036 3.964 21 C 0.079 3.921 22 C 0.043 3.957 23 O -0.344 6.344 24 H 0.060 0.940 25 H 0.109 0.891 26 H 0.080 0.920 27 H 0.196 0.804 28 H 0.191 0.809 29 H 0.190 0.810 30 H 0.192 0.808 31 H 0.099 0.901 32 H 0.081 0.919 33 H 0.050 0.950 34 H 0.102 0.898 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.908 -14.037 7.063 19.129 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 -0.579 6.579 2 C 0.339 3.661 3 O -0.601 6.601 4 C -0.046 4.046 5 C -0.022 4.022 6 N -0.831 5.831 7 S 2.771 3.229 8 O -0.930 6.930 9 O -0.918 6.918 10 C -0.753 4.753 11 C 0.023 3.977 12 C -0.145 4.145 13 C 0.406 3.594 14 F -0.130 7.130 15 F -0.165 7.165 16 F -0.163 7.163 17 F -0.168 7.168 18 F -0.157 7.157 19 C -0.147 4.147 20 C 0.018 3.982 21 C -0.046 4.046 22 C -0.037 4.037 23 O -0.261 6.261 24 H 0.078 0.922 25 H 0.127 0.873 26 H 0.098 0.902 27 H 0.213 0.787 28 H 0.208 0.792 29 H 0.207 0.793 30 H 0.209 0.791 31 H 0.117 0.883 32 H 0.099 0.901 33 H 0.069 0.931 34 H 0.120 0.880 Dipole moment (debyes) X Y Z Total from point charges 11.175 -13.692 6.515 18.836 hybrid contribution 0.481 -0.652 2.398 2.531 sum 11.657 -14.344 8.913 20.520 Atomic orbital electron populations 1.90679 1.17348 1.89577 1.60324 1.17782 0.86507 0.84537 0.77287 1.90724 1.74100 1.32027 1.63255 1.24180 0.93264 0.92670 0.94507 1.22217 0.99324 0.79818 1.00840 1.57861 1.27331 1.14394 1.83535 1.02747 0.73037 0.74205 0.72884 1.93607 1.81928 1.42372 1.75119 1.93663 1.71872 1.46138 1.80150 1.32286 1.12562 0.99138 1.31361 1.21358 0.89359 1.00311 0.86721 1.21986 1.02017 0.97356 0.93127 1.27189 1.02636 0.94697 0.34890 1.99999 1.98951 1.14512 1.99557 1.99922 1.86394 1.35019 1.95188 1.99921 1.87884 1.33183 1.95316 1.99922 1.97671 1.25551 1.93699 1.99921 1.96957 1.22522 1.96323 1.21947 1.01861 1.00694 0.90221 1.21252 0.90472 0.98018 0.88465 1.22343 0.93946 0.87616 1.00691 1.22875 0.97468 0.88640 0.94681 1.88242 1.31818 1.12288 1.93764 0.92202 0.87319 0.90176 0.78703 0.79225 0.79293 0.79064 0.88281 0.90105 0.93137 0.87984 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 722. 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 -0.67 -22.67 17.41 -26.61 -0.46 -23.13 16 2 C 0.51 15.39 7.41 36.00 0.27 15.65 16 3 O -0.68 -22.44 17.96 -20.23 -0.36 -22.80 16 4 C 0.02 0.37 3.27 -27.73 -0.09 0.28 16 5 C 0.10 1.74 5.95 -3.53 -0.02 1.72 16 6 N -0.99 -12.18 3.34 -113.05 -0.38 -12.56 16 7 S 2.69 27.34 5.75 -107.50 -0.62 26.72 16 8 O -0.94 -10.19 15.90 -57.17 -0.91 -11.10 16 9 O -0.93 -12.23 15.91 -57.17 -0.91 -13.14 16 10 C -0.67 -4.55 5.97 -39.58 -0.24 -4.79 16 11 C 0.04 0.25 9.52 -39.59 -0.38 -0.13 16 12 C -0.13 -0.86 8.62 -39.59 -0.34 -1.20 16 13 C 0.41 3.59 4.82 -39.58 -0.19 3.39 16 14 F -0.13 -2.34 16.66 2.25 0.04 -2.30 16 15 F -0.17 -2.42 15.31 2.25 0.03 -2.38 16 16 F -0.16 -2.38 15.32 2.25 0.03 -2.35 16 17 F -0.17 -2.42 15.32 2.25 0.03 -2.38 16 18 F -0.16 -2.36 15.31 2.25 0.03 -2.33 16 19 C -0.13 -0.76 8.62 -39.58 -0.34 -1.10 16 20 C 0.04 0.17 9.52 -39.58 -0.38 -0.20 16 21 C 0.08 0.84 6.71 -3.53 -0.02 0.81 16 22 C 0.04 0.59 6.98 37.31 0.26 0.85 16 23 O -0.34 -7.26 9.92 -55.00 -0.55 -7.80 16 24 H 0.06 1.30 8.14 -51.93 -0.42 0.88 16 25 H 0.11 1.81 6.94 -51.93 -0.36 1.45 16 26 H 0.08 1.34 8.14 -51.93 -0.42 0.91 16 27 H 0.20 0.87 7.62 -52.48 -0.40 0.47 16 28 H 0.19 1.06 7.40 -52.49 -0.39 0.67 16 29 H 0.19 0.82 7.40 -52.49 -0.39 0.43 16 30 H 0.19 0.36 7.62 -52.49 -0.40 -0.04 16 31 H 0.10 0.73 6.95 -51.93 -0.36 0.37 16 32 H 0.08 0.74 8.14 -51.93 -0.42 0.32 16 33 H 0.05 0.66 8.14 -51.93 -0.42 0.24 16 34 H 0.10 1.11 8.14 -51.93 -0.42 0.69 16 LS Contribution 326.13 15.07 4.91 4.91 Total: -1.00 -43.96 326.13 -4.98 -48.94 By element: Atomic # 1 Polarization: 10.81 SS G_CDS: -4.41 Total: 6.40 kcal Atomic # 6 Polarization: 16.77 SS G_CDS: -1.47 Total: 15.30 kcal Atomic # 7 Polarization: -12.18 SS G_CDS: -0.38 Total: -12.56 kcal Atomic # 8 Polarization: -74.78 SS G_CDS: -3.19 Total: -77.97 kcal Atomic # 9 Polarization: -11.91 SS G_CDS: 0.18 Total: -11.74 kcal Atomic # 16 Polarization: 27.34 SS G_CDS: -0.62 Total: 26.72 kcal Total LS contribution 4.91 Total: 4.91 kcal Total: -43.96 -4.98 -48.94 kcal The number of atoms in the molecule is 34 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. REAL300007641594.mol2 35 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 224.959 kcal (2) G-P(sol) polarization free energy of solvation -43.964 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 180.995 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.979 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.943 kcal (6) G-S(sol) free energy of system = (1) + (5) 176.016 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 32.12 seconds