Wall clock time and date at job start Mon Jan 13 2020 19:24:04 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 1.52997 * 109.47164 * 2 1 4 4 H 1.09006 * 109.47396 * 55.00290 * 3 2 1 5 5 C 1.52996 * 109.47276 * 294.99872 * 3 2 1 6 6 C 1.53003 * 109.46992 * 174.99670 * 3 2 1 7 7 H 1.08997 * 109.47184 * 304.99763 * 6 3 2 8 8 N 1.46503 * 109.46886 * 185.00321 * 6 3 2 9 9 S 1.65598 * 119.99900 * 145.00365 * 8 6 3 10 10 O 1.42099 * 106.40362 * 178.53320 * 9 8 6 11 11 O 1.42099 * 106.40542 * 311.45608 * 9 8 6 12 12 C 1.76200 * 107.21823 * 64.99666 * 9 8 6 13 13 C 1.38239 * 119.99947 * 270.27340 * 12 9 8 14 14 C 1.38236 * 119.99892 * 180.02562 * 13 12 9 15 15 C 1.38237 * 120.00146 * 359.97437 * 14 13 12 16 Xx 1.80997 * 120.00007 * 179.97438 * 15 14 13 17 16 F 9.99945 * 132.52435 * 16.19851 * 3 1 2 18 17 F 1.61001 * 89.99931 * 134.99876 * 16 15 14 19 18 F 1.60999 * 90.00284 * 315.00153 * 16 15 14 20 19 F 1.60996 * 90.00255 * 225.00022 * 16 15 14 21 20 F 1.61003 * 89.99960 * 45.00084 * 16 15 14 22 21 C 1.38233 * 120.00074 * 359.95802 * 15 14 13 23 22 C 1.38236 * 120.00315 * 89.99900 * 12 9 8 24 23 C 1.50701 * 109.46874 * 65.00255 * 6 3 2 25 24 O 1.21917 * 120.00062 * 89.99840 * 24 6 3 26 25 O 1.21921 * 120.00040 * 269.99582 * 24 6 3 27 26 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 28 27 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 29 28 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 30 29 H 1.09001 * 109.46998 * 119.99705 * 2 1 3 31 30 H 1.09000 * 109.47050 * 239.99996 * 2 1 3 32 31 H 1.08998 * 109.47375 * 300.00219 * 5 3 2 33 32 H 1.09000 * 109.46912 * 60.00396 * 5 3 2 34 33 H 1.09004 * 109.47120 * 180.02562 * 5 3 2 35 34 H 0.97003 * 119.99973 * 324.99745 * 8 6 3 36 35 H 1.07999 * 119.99979 * 359.97393 * 13 12 9 37 36 H 1.07999 * 119.99566 * 179.97438 * 14 13 12 38 37 H 1.07995 * 120.00114 * 180.02562 * 22 15 14 39 38 H 1.08006 * 119.99726 * 0.20718 * 23 12 9 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 2.0401 1.4425 0.0000 4 1 1.6055 1.9816 0.8419 5 6 1.6354 2.1265 -1.3073 6 6 3.5649 1.4443 0.1258 7 1 3.8571 0.8800 1.0114 8 7 4.0433 2.8237 0.2460 9 16 5.3525 3.1659 1.2006 10 8 5.5828 4.5629 1.0802 11 8 5.1210 2.5208 2.4454 12 6 6.7475 2.3677 0.4784 13 6 7.0702 1.0744 0.8448 14 6 8.1649 0.4483 0.2786 15 6 8.9366 1.1154 -0.6543 16 9 11.6443 -0.4340 -2.0558 17 9 9.9223 0.8253 -2.8481 18 9 10.8185 -0.2336 0.0577 19 9 11.2449 1.6302 -1.1786 20 9 9.4958 -1.0384 -1.6117 21 6 8.6131 2.4081 -1.0218 22 6 7.5159 3.0326 -0.4587 23 6 4.1706 0.8072 -1.0983 24 8 4.4535 1.4931 -2.0657 25 8 4.3779 -0.3940 -1.1211 26 1 -0.3633 0.5139 -0.8900 27 1 -0.3633 -1.0276 0.0005 28 1 -0.3633 0.5138 0.8900 29 1 1.8934 -0.5138 0.8900 30 1 1.8934 -0.5138 -0.8900 31 1 2.0699 1.5875 -2.1491 32 1 0.5490 2.1253 -1.3968 33 1 1.9991 3.1541 -1.3075 34 1 3.5933 3.5367 -0.2338 35 1 6.4675 0.5534 1.5740 36 1 8.4172 -0.5619 0.5652 37 1 9.2158 2.9291 -1.7510 38 1 7.2631 4.0427 -0.7458 RHF calculation, no. of doubly occupied orbitals= 67 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. 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 REAL300008091959.mol2 39 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 19:24:04 Heat of formation + Delta-G solvation = 191.726463 kcal Electronic energy + Delta-G solvation = -35100.234857 eV Core-core repulsion = 29272.802319 eV Total energy + Delta-G solvation = -5827.432538 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 8.95 seconds Orbital eigenvalues (eV) -43.13183 -43.07366 -42.57316 -42.26837 -42.18933 -39.97089 -38.55146 -37.26333 -35.92624 -35.53208 -33.54779 -32.35929 -31.99960 -31.67893 -29.11034 -26.31343 -23.65528 -23.34235 -23.08617 -20.26503 -19.61603 -18.38253 -18.09357 -17.35149 -16.39278 -15.68577 -15.52752 -15.22558 -14.89233 -14.62376 -14.39930 -14.23910 -14.18169 -13.91962 -13.89283 -13.52417 -13.23584 -13.20335 -13.02651 -12.94073 -12.71687 -12.62092 -12.40017 -12.26878 -12.23425 -12.18652 -12.14783 -12.07903 -12.06122 -11.94427 -11.80677 -11.55181 -11.49804 -11.38225 -11.08372 -11.03607 -10.73487 -10.38073 -10.30190 -10.17756 -10.07263 -9.85736 -9.75538 -9.63682 -7.86831 -7.72110 -7.11505 -3.82853 -3.44782 -2.15791 -0.14023 0.41416 0.46446 2.54150 3.02586 3.67852 3.70339 3.85300 4.02006 4.44110 4.69175 4.85752 4.90264 4.96030 5.20458 5.22058 5.28901 5.38329 5.47439 5.51848 5.73029 5.77865 5.81633 5.92409 6.00843 6.15974 6.21879 6.34162 6.37314 6.54401 6.57718 6.63658 6.88734 6.99875 7.32832 10.28265 10.66025 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.013866 B = 0.003807 C = 0.003376 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2018.797741 B = 7352.238408 C = 8292.023123 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.149 4.149 2 C -0.118 4.118 3 C -0.075 4.075 4 H 0.065 0.935 5 C -0.144 4.144 6 C 0.070 3.930 7 H 0.084 0.916 8 N -1.077 6.077 9 S 2.701 3.299 10 O -0.957 6.957 11 O -0.948 6.948 12 C -0.665 4.665 13 C 0.046 3.954 14 C -0.124 4.124 15 C 0.416 3.584 16 F -0.029 7.029 17 F -0.219 7.219 18 F -0.243 7.243 19 F -0.134 7.134 20 F -0.157 7.157 21 C -0.131 4.131 22 C 0.045 3.955 23 C 0.485 3.515 24 O -0.678 6.678 25 O -0.686 6.686 26 H 0.054 0.946 27 H 0.049 0.951 28 H 0.048 0.952 29 H 0.060 0.940 30 H 0.078 0.922 31 H 0.072 0.928 32 H 0.047 0.953 33 H 0.048 0.952 34 H 0.419 0.581 35 H 0.187 0.813 36 H 0.186 0.814 37 H 0.184 0.816 38 H 0.188 0.812 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.828 6.173 6.585 9.064 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 -0.206 4.206 2 C -0.156 4.156 3 C -0.095 4.095 4 H 0.084 0.916 5 C -0.202 4.202 6 C -0.039 4.039 7 H 0.102 0.898 8 N -0.840 5.840 9 S 2.785 3.215 10 O -0.947 6.947 11 O -0.938 6.938 12 C -0.746 4.746 13 C 0.027 3.973 14 C -0.143 4.143 15 C 0.409 3.591 16 F -0.029 7.029 17 F -0.217 7.217 18 F -0.240 7.240 19 F -0.133 7.133 20 F -0.156 7.156 21 C -0.149 4.149 22 C 0.027 3.973 23 C 0.318 3.682 24 O -0.592 6.592 25 O -0.601 6.601 26 H 0.073 0.927 27 H 0.069 0.931 28 H 0.067 0.933 29 H 0.079 0.921 30 H 0.097 0.903 31 H 0.091 0.909 32 H 0.065 0.935 33 H 0.067 0.933 34 H 0.255 0.745 35 H 0.204 0.796 36 H 0.203 0.797 37 H 0.201 0.799 38 H 0.205 0.795 Dipole moment (debyes) X Y Z Total from point charges -0.524 6.318 7.076 9.500 hybrid contribution 1.142 -0.736 -1.167 1.791 sum 0.618 5.582 5.909 8.152 Atomic orbital electron populations 1.21815 0.96524 1.01027 1.01264 1.21512 0.94653 0.95896 1.03535 1.21056 0.93108 0.96918 0.98414 0.91620 1.21863 0.99628 1.00382 0.98281 1.22819 0.96761 0.79926 1.04384 0.89826 1.55024 1.44857 1.16925 1.67213 1.01904 0.72712 0.73030 0.73861 1.93589 1.85337 1.28866 1.86876 1.93610 1.84154 1.77212 1.38862 1.31889 1.22869 1.07493 1.12353 1.21172 0.90214 0.91101 0.94772 1.21858 0.92269 1.04637 0.95493 1.27109 0.61344 0.82643 0.87998 1.99964 1.09371 1.99420 1.94108 1.99928 1.71363 1.96265 1.54118 1.99926 1.95464 1.51062 1.77503 1.99954 1.90929 1.90662 1.31756 1.99920 1.23444 1.96214 1.95996 1.21876 0.98654 0.90504 1.03915 1.21089 0.87019 0.99922 0.89282 1.18385 0.78424 0.86248 0.85139 1.90653 1.61758 1.68491 1.38336 1.90711 1.63961 1.19285 1.86117 0.92744 0.93148 0.93321 0.92089 0.90349 0.90928 0.93453 0.93251 0.74472 0.79620 0.79671 0.79901 0.79462 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 156. 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 -1.99 9.67 37.16 0.36 -1.63 16 2 C -0.12 -2.00 5.03 -26.73 -0.13 -2.13 16 3 C -0.07 -1.28 2.36 -90.62 -0.21 -1.49 16 4 H 0.07 0.97 8.14 -51.93 -0.42 0.55 16 5 C -0.14 -2.44 8.32 37.16 0.31 -2.13 16 6 C 0.07 1.36 2.56 -69.08 -0.18 1.18 16 7 H 0.08 1.56 7.50 -51.93 -0.39 1.17 16 8 N -1.08 -17.63 5.11 -5.88 -0.03 -17.66 16 9 S 2.70 39.94 5.72 -107.50 -0.61 39.33 16 10 O -0.96 -14.47 17.28 -57.17 -0.99 -15.46 16 11 O -0.95 -15.18 16.63 -57.17 -0.95 -16.13 16 12 C -0.66 -9.61 5.94 -39.58 -0.24 -9.85 16 13 C 0.05 0.65 9.52 -39.58 -0.38 0.28 16 14 C -0.12 -1.84 8.62 -39.58 -0.34 -2.18 16 15 C 0.42 6.69 4.82 -39.58 -0.19 6.50 16 16 F -0.03 -0.59 16.66 2.25 0.04 -0.55 16 17 F -0.22 -4.53 15.31 2.25 0.03 -4.50 16 18 F -0.24 -4.66 15.32 2.25 0.03 -4.63 16 19 F -0.13 -2.40 15.32 2.25 0.03 -2.36 16 20 F -0.16 -3.34 15.31 2.25 0.03 -3.31 16 21 C -0.13 -1.77 8.62 -39.58 -0.34 -2.11 16 22 C 0.05 0.58 9.52 -39.58 -0.38 0.20 16 23 C 0.49 12.38 5.54 36.01 0.20 12.58 16 24 O -0.68 -18.98 16.58 -20.22 -0.34 -19.32 16 25 O -0.69 -20.08 17.23 -20.23 -0.35 -20.43 16 26 H 0.05 0.70 6.57 -51.93 -0.34 0.36 16 27 H 0.05 0.62 8.14 -51.93 -0.42 0.19 16 28 H 0.05 0.57 8.14 -51.93 -0.42 0.15 16 29 H 0.06 1.00 8.14 -51.93 -0.42 0.58 16 30 H 0.08 1.60 7.07 -51.93 -0.37 1.23 16 31 H 0.07 1.50 6.56 -51.93 -0.34 1.16 16 32 H 0.05 0.67 6.56 -51.93 -0.34 0.33 16 33 H 0.05 0.76 6.73 -51.93 -0.35 0.41 16 34 H 0.42 6.15 7.32 -34.47 -0.25 5.90 16 35 H 0.19 2.25 7.62 -52.49 -0.40 1.85 16 36 H 0.19 2.46 7.40 -52.49 -0.39 2.07 16 37 H 0.18 2.06 7.40 -52.49 -0.39 1.67 16 38 H 0.19 1.80 7.62 -52.48 -0.40 1.40 16 LS Contribution 347.88 15.07 5.24 5.24 Total: -1.00 -36.48 347.88 -5.02 -41.50 By element: Atomic # 1 Polarization: 24.70 SS G_CDS: -5.65 Total: 19.05 kcal Atomic # 6 Polarization: 0.74 SS G_CDS: -1.52 Total: -0.78 kcal Atomic # 7 Polarization: -17.63 SS G_CDS: -0.03 Total: -17.66 kcal Atomic # 8 Polarization: -68.72 SS G_CDS: -2.62 Total: -71.34 kcal Atomic # 9 Polarization: -15.52 SS G_CDS: 0.18 Total: -15.35 kcal Atomic # 16 Polarization: 39.94 SS G_CDS: -0.61 Total: 39.33 kcal Total LS contribution 5.24 Total: 5.24 kcal Total: -36.48 -5.02 -41.50 kcal The number of atoms in the molecule is 38 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. REAL300008091959.mol2 39 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 233.227 kcal (2) G-P(sol) polarization free energy of solvation -36.483 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 196.743 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.017 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -41.500 kcal (6) G-S(sol) free energy of system = (1) + (5) 191.726 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.95 seconds