Wall clock time and date at job start Fri Jan 17 2020 00:10:10 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= 0 * 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 1.21924 * 1 3 3 O 1.21919 * 120.00021 * 2 1 4 4 C 1.50706 * 119.99602 * 179.72793 * 2 1 3 5 5 H 1.08998 * 109.47012 * 239.99169 * 4 2 1 6 6 C 1.52998 * 109.46708 * 119.99775 * 4 2 1 7 7 C 1.53007 * 109.46952 * 174.99814 * 6 4 2 8 8 S 1.81401 * 109.47225 * 180.02562 * 7 6 4 9 9 C 1.81401 * 102.99918 * 180.02562 * 8 7 6 10 10 F 1.39897 * 109.47221 * 60.00037 * 9 8 7 11 11 F 1.39896 * 109.46981 * 179.97438 * 9 8 7 12 12 F 1.39899 * 109.47079 * 299.99805 * 9 8 7 13 13 N 1.46895 * 109.47182 * 359.97438 * 4 2 1 14 14 H 1.00901 * 109.47253 * 54.99933 * 13 4 2 15 15 H 1.00899 * 109.46743 * 174.99749 * 13 4 2 16 16 C 1.46894 * 109.47216 * 294.99677 * 13 4 2 17 17 C 1.50706 * 109.47545 * 180.02562 * 16 13 4 18 18 C 1.38364 * 119.87712 * 269.73066 * 17 16 13 19 19 C 1.37973 * 120.12349 * 179.76043 * 18 17 16 20 20 C 1.39400 * 119.87396 * 0.52970 * 19 18 17 21 Xx 1.57000 * 120.12255 * 179.70140 * 20 19 18 22 21 O 1.41992 * 119.99783 * 180.02562 * 21 20 19 23 22 O 1.42003 * 119.99610 * 0.02562 * 21 20 19 24 23 C 1.39387 * 119.75507 * 359.72524 * 20 19 18 25 24 C 1.37977 * 119.87879 * 359.97438 * 24 20 19 26 25 H 1.08996 * 109.47332 * 294.99686 * 6 4 2 27 26 H 1.09002 * 109.47541 * 54.99998 * 6 4 2 28 27 H 1.08996 * 109.46997 * 300.00077 * 7 6 4 29 28 H 1.08993 * 109.47051 * 59.99738 * 7 6 4 30 29 H 1.09004 * 109.47427 * 300.00272 * 16 13 4 31 30 H 1.09004 * 109.47011 * 60.00169 * 16 13 4 32 31 H 1.08008 * 119.94435 * 0.02562 * 18 17 16 33 32 H 1.07994 * 120.06832 * 180.23484 * 19 18 17 34 33 H 0.96700 * 113.99989 * 179.97438 * 22 21 20 35 34 H 0.96705 * 113.99213 * 180.02562 * 23 21 20 36 35 H 1.07998 * 120.05941 * 179.97438 * 24 20 19 37 36 H 1.08001 * 119.93858 * 180.02562 * 25 24 20 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 1.0558 0.0000 4 6 1.9727 -1.3052 0.0062 5 1 2.5994 -1.3587 0.8964 6 6 2.8522 -1.3922 -1.2427 7 6 3.7097 -2.6576 -1.1754 8 16 4.7531 -2.7604 -2.6558 9 6 5.6785 -4.2989 -2.3967 10 9 4.7838 -5.3696 -2.2941 11 9 6.5392 -4.5132 -3.4786 12 9 6.4256 -4.2009 -1.2181 13 7 1.0181 -2.4216 0.0121 14 1 0.3844 -2.3266 -0.7674 15 1 1.5198 -3.2935 -0.0667 16 6 0.2555 -2.4072 1.2676 17 6 -0.7235 -3.5530 1.2740 18 6 -1.9999 -3.3717 0.7717 19 6 -2.8987 -4.4186 0.7706 20 6 -2.5222 -5.6575 1.2868 21 8 -3.1565 -8.1114 1.8219 22 8 -4.8515 -6.6691 0.7750 23 6 -1.2367 -5.8329 1.7964 24 6 -0.3441 -4.7809 1.7868 25 1 2.2205 -1.4281 -2.1302 26 1 3.4997 -0.5167 -1.2928 27 1 4.3414 -2.6216 -0.2879 28 1 3.0623 -3.5329 -1.1253 29 1 0.9400 -2.5100 2.1097 30 1 -0.2865 -1.4653 1.3527 31 1 -2.2920 -2.4102 0.3758 32 1 -3.8935 -4.2772 0.3748 33 1 -3.8512 -8.7830 1.7841 34 1 -5.4069 -7.4592 0.8233 35 1 -0.9400 -6.7906 2.1979 36 1 0.6523 -4.9158 2.1810 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 No. of singly occupied orbitals= 1 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018431347.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:10:10 Heat of formation + Delta-G solvation = -78.123479 kcal Electronic energy + Delta-G solvation = -27066.994658 eV Core-core repulsion = 22194.079978 eV Total energy + Delta-G solvation = -4872.914679 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 326.086 amu Computer time = 0.79 seconds Orbital eigenvalues (eV) -51.34727 -48.99712 -48.93050 -42.45680 -40.76363 -38.70664 -35.64733 -34.86648 -33.22828 -32.94533 -32.61366 -32.60029 -28.85836 -27.63532 -26.92864 -24.41839 -23.83735 -22.72834 -21.27678 -20.46452 -19.79433 -19.76325 -19.60872 -18.60648 -17.82617 -17.15515 -16.88997 -16.70906 -16.27087 -16.22824 -15.96019 -15.82813 -15.78204 -15.69448 -15.53320 -15.34367 -15.31339 -15.12780 -15.08020 -15.04297 -14.99672 -14.51475 -14.05166 -13.66311 -13.60879 -13.41071 -12.79415 -12.67242 -12.46320 -11.64678 -11.39428 -11.28814 -10.91972 -10.79121 -10.52287 -10.35332 -10.28601 -9.90735 -9.59114 -6.66798 -2.91160 -1.08252 -0.94779 -0.43079 0.59167 1.03777 1.85136 1.96458 2.53212 2.68369 2.72541 2.73306 2.74602 2.93170 3.06026 3.10627 3.27165 3.47081 3.49321 3.53255 3.59193 3.93145 4.00339 4.04710 4.20740 4.29655 4.34327 4.45746 4.54592 4.58026 4.62629 4.73915 4.89708 4.95860 5.02836 6.29767 6.47962 7.88525 8.02789 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.696 6.696 2 C 0.475 3.525 3 O -0.711 6.711 4 C 0.005 3.995 5 H 0.181 0.819 6 C -0.108 4.108 7 C -0.110 4.110 8 S -0.174 6.174 9 C 0.463 3.537 10 F -0.166 7.166 11 F -0.164 7.164 12 F -0.170 7.170 13 N -0.474 5.474 14 H 0.436 0.564 15 H 0.438 0.562 16 C 0.042 3.958 17 C -0.102 4.102 18 C -0.024 4.024 19 C -0.117 4.117 20 C 0.332 3.668 21 O -0.740 6.740 22 O -0.751 6.751 23 C -0.109 4.109 24 C -0.009 4.009 25 H 0.100 0.900 26 H 0.094 0.906 27 H 0.136 0.864 28 H 0.142 0.858 29 H 0.187 0.813 30 H 0.143 0.857 31 H 0.197 0.803 32 H 0.167 0.833 33 H 0.335 0.665 34 H 0.333 0.667 35 H 0.181 0.819 36 H 0.238 0.762 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.199 -5.306 3.084 9.459 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 -0.614 6.614 2 C 0.311 3.689 3 O -0.625 6.625 4 C -0.104 4.104 5 H 0.198 0.802 6 C -0.148 4.148 7 C -0.258 4.258 8 S 0.047 5.953 9 C 0.302 3.698 10 F -0.148 7.148 11 F -0.146 7.146 12 F -0.152 7.152 13 N 0.030 4.970 14 H 0.271 0.729 15 H 0.275 0.725 16 C -0.080 4.080 17 C -0.103 4.103 18 C -0.042 4.042 19 C -0.134 4.134 20 C 0.326 3.674 21 O -0.572 6.572 22 O -0.583 6.583 23 C -0.126 4.126 24 C -0.026 4.026 25 H 0.118 0.882 26 H 0.112 0.888 27 H 0.155 0.845 28 H 0.160 0.840 29 H 0.204 0.796 30 H 0.161 0.839 31 H 0.214 0.786 32 H 0.184 0.816 33 H 0.170 0.830 34 H 0.168 0.832 35 H 0.198 0.802 36 H 0.254 0.746 Dipole moment (debyes) X Y Z Total from point charges 8.193 -2.910 2.435 9.029 hybrid contribution -2.016 -3.318 0.351 3.898 sum 6.177 -6.228 2.786 9.203 Atomic orbital electron populations 1.90759 1.17841 1.90051 1.62721 1.18676 0.86354 0.87287 0.76598 1.90909 1.74316 1.35717 1.61537 1.24074 0.92744 0.88752 1.04795 0.80213 1.21447 0.98099 0.98080 0.97147 1.24100 1.01176 1.03032 0.97445 1.89044 1.50332 1.22197 1.33683 1.22853 0.81238 0.89973 0.75738 1.93322 1.66609 1.59070 1.95769 1.93260 1.71083 1.95006 1.55218 1.93335 1.78019 1.96100 1.47698 1.43838 1.17604 1.17095 1.18463 0.72934 0.72470 1.22733 0.97189 1.00632 0.87436 1.20226 0.94865 0.95018 1.00147 1.21716 0.90185 0.96474 0.95810 1.21941 1.05008 0.86188 1.00284 1.29109 0.70966 0.60459 1.06854 1.93362 1.36576 1.38072 1.89205 1.93390 1.42774 1.32777 1.89337 1.22153 0.86200 1.04671 0.99598 1.21929 1.00013 0.85799 0.94907 0.88174 0.88763 0.84540 0.83962 0.79591 0.83936 0.78578 0.81611 0.83001 0.83194 0.80209 0.74617 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.70 -5.56 14.79 19.04 0.28 -5.27 16 2 C 0.48 1.84 7.02 71.24 0.50 2.34 16 3 O -0.71 -14.61 17.76 19.06 0.34 -14.27 16 4 C 0.00 -0.10 2.37 44.17 0.10 0.01 16 5 H 0.18 -4.83 8.09 -2.39 -0.02 -4.85 16 6 C -0.11 1.97 4.84 30.60 0.15 2.12 16 7 C -0.11 2.61 5.67 71.98 0.41 3.02 16 8 S -0.17 1.92 21.77 -56.49 -1.23 0.69 16 9 C 0.46 -3.62 3.51 113.37 0.40 -3.22 16 10 F -0.17 1.61 17.34 44.97 0.78 2.39 16 11 F -0.16 0.30 17.36 44.97 0.78 1.08 16 12 F -0.17 1.24 17.34 44.97 0.78 2.02 16 13 N -0.47 16.05 1.48 -499.46 -0.74 15.31 16 14 H 0.44 -14.59 8.24 -89.69 -0.74 -15.33 16 15 H 0.44 -19.75 6.78 -89.69 -0.61 -20.36 16 16 C 0.04 -1.34 5.11 85.56 0.44 -0.90 16 17 C -0.10 3.08 5.36 -19.80 -0.11 2.98 16 18 C -0.02 0.55 9.68 22.24 0.22 0.77 16 19 C -0.12 1.47 9.75 22.49 0.22 1.69 16 20 C 0.33 -2.12 9.80 22.83 0.22 -1.90 16 21 O -0.74 -12.18 17.25 -127.47 -2.20 -14.38 16 22 O -0.75 -13.89 17.25 -127.47 -2.20 -16.09 16 23 C -0.11 1.92 9.75 22.48 0.22 2.14 16 24 C -0.01 0.29 9.68 22.24 0.22 0.51 16 25 H 0.10 -1.82 8.14 -2.39 -0.02 -1.84 16 26 H 0.09 -0.85 7.98 -2.39 -0.02 -0.87 16 27 H 0.14 -3.66 8.14 -2.39 -0.02 -3.68 16 28 H 0.14 -4.86 6.63 -2.39 -0.02 -4.87 16 29 H 0.19 -7.50 8.05 -2.38 -0.02 -7.52 16 30 H 0.14 -3.08 5.59 -2.38 -0.01 -3.10 16 31 H 0.20 -4.77 8.06 -2.91 -0.02 -4.79 16 32 H 0.17 -1.31 7.77 -2.91 -0.02 -1.33 16 33 H 0.34 4.74 8.90 -74.06 -0.66 4.08 16 34 H 0.33 5.22 8.90 -74.05 -0.66 4.56 16 35 H 0.18 -2.75 7.77 -2.91 -0.02 -2.77 16 36 H 0.24 -9.98 8.06 -2.91 -0.02 -10.00 16 Total: 0.00 -88.37 341.98 -3.31 -91.68 By element: Atomic # 1 Polarization: -69.80 SS G_CDS: -2.88 Total: -72.69 kcal Atomic # 6 Polarization: 6.55 SS G_CDS: 2.98 Total: 9.53 kcal Atomic # 7 Polarization: 16.05 SS G_CDS: -0.74 Total: 15.31 kcal Atomic # 8 Polarization: -46.24 SS G_CDS: -3.78 Total: -50.01 kcal Atomic # 9 Polarization: 3.16 SS G_CDS: 2.34 Total: 5.50 kcal Atomic # 16 Polarization: 1.92 SS G_CDS: -1.23 Total: 0.69 kcal Total: -88.37 -3.31 -91.68 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. REAL300018431347.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 13.557 kcal (2) G-P(sol) polarization free energy of solvation -88.373 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -74.816 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.308 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -91.681 kcal (6) G-S(sol) free energy of system = (1) + (5) -78.123 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.79 seconds