Wall clock time and date at job start Thu Jan 16 2020 21:51:16 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.53004 * 109.47217 * 359.97438 * 4 2 1 6 6 H 1.09000 * 109.46568 * 54.99939 * 5 4 2 7 7 O 1.42898 * 109.47035 * 295.00753 * 5 4 2 8 8 C 1.52997 * 109.47352 * 175.00126 * 5 4 2 9 9 N 1.46500 * 109.46970 * 185.00396 * 8 5 4 10 10 S 1.65606 * 119.99920 * 165.00291 * 9 8 5 11 11 O 1.42103 * 106.40070 * 178.53945 * 10 9 8 12 12 O 1.42098 * 106.39912 * 311.45746 * 10 9 8 13 13 C 1.76198 * 107.21831 * 65.00102 * 10 9 8 14 14 C 1.38235 * 119.99716 * 270.27316 * 13 10 9 15 15 C 1.38234 * 120.00510 * 180.02562 * 14 13 10 16 16 C 1.38239 * 119.99335 * 359.97252 * 15 14 13 17 Xx 1.81004 * 119.99733 * 179.97438 * 16 15 14 18 17 F 9.79246 * 146.94718 * 62.39322 * 5 1 2 19 18 F 1.60998 * 89.99798 * 135.00033 * 17 16 15 20 19 F 1.61002 * 89.99828 * 315.00330 * 17 16 15 21 20 F 1.60994 * 89.99960 * 225.00122 * 17 16 15 22 21 F 1.61003 * 89.99910 * 45.00223 * 17 16 15 23 22 C 1.38228 * 120.00219 * 359.95837 * 16 15 14 24 23 C 1.38227 * 120.00436 * 89.99850 * 13 10 9 25 24 H 1.08996 * 109.48014 * 119.99946 * 4 2 1 26 25 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 27 26 H 0.96700 * 114.00032 * 299.99226 * 7 5 4 28 27 H 1.08997 * 109.47040 * 305.00344 * 8 5 4 29 28 H 1.09004 * 109.46867 * 65.00456 * 8 5 4 30 29 H 0.97001 * 120.00274 * 344.99619 * 9 8 5 31 30 H 1.08007 * 120.00234 * 359.97438 * 14 13 10 32 31 H 1.07998 * 120.00523 * 179.97438 * 15 14 13 33 32 H 1.08006 * 120.00086 * 180.02562 * 23 16 15 34 33 H 1.08003 * 119.99922 * 0.20407 * 24 13 10 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 0.9787 -2.4680 0.0123 6 1 0.2942 -2.3653 -0.8298 7 8 0.2367 -2.4540 1.2334 8 6 1.7395 -3.7900 -0.1072 9 7 0.7841 -4.8947 -0.2216 10 16 1.2976 -6.3840 -0.7321 11 8 0.1583 -7.2329 -0.7032 12 8 2.0717 -6.1619 -1.9028 13 6 2.4080 -6.9999 0.4894 14 6 3.7594 -6.7237 0.3971 15 6 4.6308 -7.2072 1.3550 16 6 4.1507 -7.9665 2.4057 17 9 6.3049 -9.1619 4.7784 18 9 4.2704 -8.1460 4.8185 19 9 6.3130 -9.0544 2.5009 20 9 4.5713 -10.0382 3.5886 21 9 6.0121 -7.1622 3.7310 22 6 2.7992 -8.2414 2.4989 23 6 1.9273 -7.7543 1.5431 24 1 2.5995 -1.3670 -0.8835 25 1 2.5994 -1.3585 0.8964 26 1 0.7830 -2.5415 2.0266 27 1 2.3740 -3.7652 -0.9931 28 1 2.3579 -3.9346 0.7787 29 1 -0.1493 -4.7538 0.0019 30 1 4.1346 -6.1308 -0.4241 31 1 5.6866 -6.9918 1.2826 32 1 2.4241 -8.8343 3.3200 33 1 0.8713 -7.9691 1.6159 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300017814957.mol2 34 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 21:51:16 Heat of formation + Delta-G solvation = 147.607236 kcal Electronic energy + Delta-G solvation = -31575.519903 eV Core-core repulsion = 25738.567259 eV Total energy + Delta-G solvation = -5836.952645 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 352.051 amu Computer time = 7.48 seconds Orbital eigenvalues (eV) -44.02667 -41.60234 -40.56975 -40.09974 -40.04568 -40.00695 -39.97025 -39.85923 -39.09935 -38.36507 -36.98423 -35.74176 -33.55904 -32.46042 -32.06999 -28.44219 -24.12464 -23.86670 -23.81350 -22.85464 -20.71211 -19.68873 -19.59993 -19.34057 -19.07970 -18.48754 -17.55652 -17.43718 -16.82178 -16.38154 -16.14752 -15.72307 -15.42674 -15.29461 -14.80542 -14.62979 -14.41655 -14.36169 -13.84290 -13.67240 -13.22961 -13.17729 -13.15248 -12.68073 -12.57944 -12.51768 -12.09068 -12.04266 -11.71228 -11.24803 -11.01154 -10.92024 -10.73185 -10.59654 -10.48962 -10.45242 -10.25144 -10.03161 -9.95113 -9.73277 -9.61933 -9.25553 -8.62526 -8.49712 -5.87143 -2.77809 -1.04048 -0.72503 -0.49558 -0.42211 -0.07424 0.57751 1.77422 2.13365 2.27462 2.69167 2.84543 3.02268 3.18777 3.35158 3.42048 3.51371 3.60405 3.76762 3.79201 3.96461 4.07799 4.19437 4.38779 4.39568 4.50103 4.57082 4.67621 4.68982 4.73630 5.43063 5.54361 6.05885 6.40774 Molecular weight = 352.05amu Principal moments of inertia in cm(-1) A = 0.012678 B = 0.003178 C = 0.002791 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2208.029963 B = 8808.946168 C =10031.199976 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.144 6.144 2 C 0.534 3.466 3 O -0.148 6.148 4 C 0.015 3.985 5 C 0.072 3.928 6 H 0.183 0.817 7 O -0.526 6.526 8 C 0.072 3.928 9 N -1.087 6.087 10 S 2.761 3.239 11 O -0.968 6.968 12 O -0.946 6.946 13 C -0.708 4.708 14 C 0.043 3.957 15 C -0.179 4.179 16 C 0.470 3.530 17 F -0.282 7.282 18 F -0.590 7.590 19 F -0.596 7.596 20 F -0.600 7.600 21 F -0.584 7.584 22 C -0.188 4.188 23 C 0.037 3.963 24 H 0.273 0.727 25 H 0.255 0.745 26 H 0.419 0.581 27 H 0.158 0.842 28 H 0.121 0.879 29 H 0.442 0.558 30 H 0.235 0.765 31 H 0.134 0.866 32 H 0.119 0.881 33 H 0.207 0.793 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -32.590 55.158 -34.494 72.762 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 -0.044 6.044 2 C 0.343 3.657 3 O -0.051 6.051 4 C -0.022 4.022 5 C 0.008 3.992 6 H 0.200 0.800 7 O -0.336 6.336 8 C -0.054 4.054 9 N -0.855 5.855 10 S 2.842 3.158 11 O -0.958 6.958 12 O -0.935 6.935 13 C -0.787 4.787 14 C 0.025 3.975 15 C -0.198 4.198 16 C 0.460 3.540 17 F -0.282 7.282 18 F -0.587 7.587 19 F -0.591 7.591 20 F -0.598 7.598 21 F -0.582 7.582 22 C -0.207 4.207 23 C 0.018 3.982 24 H 0.288 0.712 25 H 0.270 0.730 26 H 0.274 0.726 27 H 0.175 0.825 28 H 0.138 0.862 29 H 0.282 0.718 30 H 0.251 0.749 31 H 0.152 0.848 32 H 0.136 0.864 33 H 0.224 0.776 Dipole moment (debyes) X Y Z Total from point charges -33.350 55.186 -35.599 73.655 hybrid contribution 1.937 -1.240 3.418 4.120 sum -31.414 53.945 -32.181 70.232 Atomic orbital electron populations 1.91574 1.09035 1.37867 1.65917 1.23413 0.87207 0.84442 0.70638 1.91607 1.56802 0.89931 1.66724 1.28835 0.96330 0.55512 1.21511 1.23860 0.95912 0.86364 0.93022 0.80017 1.86869 1.39712 1.90206 1.16814 1.22694 0.91441 0.81357 1.09928 1.55194 1.20357 1.23591 1.86392 1.00523 0.71373 0.72376 0.71540 1.93613 1.49752 1.66071 1.86392 1.93601 1.72242 1.85202 1.42449 1.31865 1.11026 1.16971 1.18797 1.21428 0.88853 0.93761 0.93455 1.21944 1.04584 1.00458 0.92845 1.25703 0.74221 0.85551 0.68526 1.99918 1.49729 1.85179 1.93401 1.99875 1.71749 1.94752 1.92340 1.99883 1.75091 1.94899 1.89272 1.99894 1.73889 1.87664 1.98345 1.99892 1.93539 1.66478 1.98317 1.21776 0.89622 1.05241 1.04084 1.21163 0.99874 0.89936 0.87182 0.71152 0.72963 0.72601 0.82486 0.86154 0.71755 0.74897 0.84837 0.86356 0.77619 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 154. 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 -0.14 3.90 16.32 23.87 0.39 4.29 16 2 C 0.53 -18.66 7.93 71.23 0.57 -18.09 16 3 O -0.15 4.25 18.00 19.04 0.34 4.59 16 4 C 0.01 -0.65 5.46 29.85 0.16 -0.49 16 5 C 0.07 -2.34 2.60 30.59 0.08 -2.26 16 6 H 0.18 -6.45 7.95 -2.39 -0.02 -6.47 16 7 O -0.53 13.35 12.37 -135.23 -1.67 11.68 16 8 C 0.07 -1.64 5.86 86.38 0.51 -1.13 16 9 N -1.09 11.04 5.96 -187.49 -1.12 9.92 16 10 S 2.76 19.55 5.74 -56.49 -0.32 19.23 16 11 O -0.97 -15.06 17.28 -128.00 -2.21 -17.27 16 12 O -0.95 -7.98 16.76 -128.00 -2.15 -10.13 16 13 C -0.71 -16.23 5.95 22.27 0.13 -16.10 16 14 C 0.04 1.21 9.52 22.27 0.21 1.42 16 15 C -0.18 -10.03 8.62 22.27 0.19 -9.84 16 16 C 0.47 35.68 4.82 22.27 0.11 35.79 16 17 F -0.28 -33.99 16.67 44.97 0.75 -33.24 16 18 F -0.59 -64.85 15.30 44.97 0.69 -64.16 16 19 F -0.60 -66.45 15.32 44.97 0.69 -65.76 16 20 F -0.60 -68.13 15.32 44.97 0.69 -67.44 16 21 F -0.58 -62.78 15.31 44.97 0.69 -62.09 16 22 C -0.19 -11.42 8.62 22.27 0.19 -11.22 16 23 C 0.04 1.27 9.52 22.27 0.21 1.48 16 24 H 0.27 -14.43 8.14 -2.39 -0.02 -14.45 16 25 H 0.25 -12.55 8.14 -2.39 -0.02 -12.57 16 26 H 0.42 -12.51 9.05 -74.06 -0.67 -13.18 16 27 H 0.16 -4.54 7.75 -2.39 -0.02 -4.56 16 28 H 0.12 -2.78 8.14 -2.38 -0.02 -2.80 16 29 H 0.44 -5.85 8.51 -96.74 -0.82 -6.67 16 30 H 0.23 2.58 7.62 -2.91 -0.02 2.56 16 31 H 0.13 8.39 7.40 -2.91 -0.02 8.37 16 32 H 0.12 8.29 7.40 -2.91 -0.02 8.26 16 33 H 0.21 4.80 7.62 -2.91 -0.02 4.78 16 Total: -1.00 -325.00 326.98 -2.55 -327.55 By element: Atomic # 1 Polarization: -35.05 SS G_CDS: -1.68 Total: -36.73 kcal Atomic # 6 Polarization: -22.81 SS G_CDS: 2.36 Total: -20.45 kcal Atomic # 7 Polarization: 11.04 SS G_CDS: -1.12 Total: 9.92 kcal Atomic # 8 Polarization: -1.53 SS G_CDS: -5.30 Total: -6.83 kcal Atomic # 9 Polarization: -296.20 SS G_CDS: 3.50 Total: -292.69 kcal Atomic # 16 Polarization: 19.55 SS G_CDS: -0.32 Total: 19.23 kcal Total: -325.00 -2.55 -327.55 kcal The number of atoms in the molecule is 33 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. REAL300017814957.mol2 34 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 475.158 kcal (2) G-P(sol) polarization free energy of solvation -324.999 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 150.159 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.551 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -327.551 kcal (6) G-S(sol) free energy of system = (1) + (5) 147.607 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.48 seconds