Wall clock time and date at job start Mon Jan 13 2020 17:53:42 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 1.21926 * 1 3 3 O 1.21921 * 120.00125 * 2 1 4 4 C 1.50708 * 119.99758 * 179.73143 * 2 1 3 5 5 H 1.09004 * 109.46715 * 269.99854 * 4 2 1 6 6 C 1.53000 * 109.47173 * 29.99610 * 4 2 1 7 7 C 1.52996 * 109.46960 * 180.02562 * 6 4 2 8 8 C 1.52992 * 109.47155 * 300.00084 * 7 6 4 9 9 C 1.52995 * 109.47506 * 59.99868 * 8 7 6 10 10 C 1.52996 * 109.47021 * 300.00213 * 9 8 7 11 11 H 1.09006 * 109.46840 * 179.97438 * 10 9 8 12 12 C 1.50693 * 109.47309 * 299.99339 * 10 9 8 13 13 O 1.21292 * 119.99862 * 119.99807 * 12 10 9 14 14 N 1.34781 * 120.00375 * 300.00504 * 12 10 9 15 15 C 1.39923 * 120.00083 * 175.34660 * 14 12 10 16 16 C 1.38851 * 120.06792 * 35.33792 * 15 14 12 17 17 C 1.38134 * 119.92746 * 179.97438 * 16 15 14 18 18 C 1.38258 * 120.07325 * 0.02562 * 17 16 15 19 19 C 1.38306 * 120.13997 * 0.02562 * 18 17 16 20 Xx 1.81000 * 119.96867 * 180.02562 * 19 18 17 21 20 F 9.82975 * 99.28870 * 297.60682 * 7 1 2 22 21 F 1.61005 * 89.99716 * 314.99911 * 20 19 18 23 22 F 1.60995 * 90.00196 * 134.99437 * 20 19 18 24 23 F 1.61007 * 89.99914 * 44.99598 * 20 19 18 25 24 F 1.60994 * 90.00219 * 224.99703 * 20 19 18 26 25 C 1.38098 * 120.06606 * 359.67361 * 19 18 17 27 26 H 1.09000 * 109.46836 * 299.99813 * 6 4 2 28 27 H 1.08997 * 109.47288 * 59.99851 * 6 4 2 29 28 H 1.09004 * 109.46909 * 60.00256 * 7 6 4 30 29 H 1.09001 * 109.46926 * 179.97438 * 7 6 4 31 30 H 1.09004 * 109.47515 * 180.02562 * 8 7 6 32 31 H 1.09004 * 109.47353 * 299.99900 * 8 7 6 33 32 H 1.09006 * 109.47063 * 60.00152 * 9 8 7 34 33 H 1.09004 * 109.47580 * 179.97438 * 9 8 7 35 34 H 0.97003 * 119.99391 * 355.34750 * 14 12 10 36 35 H 1.08006 * 120.03903 * 359.97438 * 16 15 14 37 36 H 1.08001 * 119.96632 * 179.97438 * 17 16 15 38 37 H 1.08000 * 119.93443 * 179.97438 * 18 17 16 39 38 H 1.08008 * 120.03178 * 180.02562 * 26 19 18 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3052 0.0061 5 1 2.1544 -1.6150 1.0353 6 6 1.1458 -2.3748 -0.7100 7 6 1.9105 -3.7000 -0.7032 8 6 3.2475 -3.5209 -1.4250 9 6 4.0745 -2.4513 -0.7089 10 6 3.3098 -1.1261 -0.7157 11 1 3.8988 -0.3642 -0.2051 12 6 3.0591 -0.6981 -2.1387 13 8 1.9228 -0.5508 -2.5364 14 7 4.0976 -0.4790 -2.9695 15 6 3.8649 -0.1767 -4.3157 16 6 2.7643 0.5891 -4.6765 17 6 2.5377 0.8863 -6.0063 18 6 3.4049 0.4216 -6.9777 19 6 4.5015 -0.3424 -6.6216 20 9 6.6373 -1.4870 -9.0329 21 9 4.3784 -1.3873 -8.8036 22 9 6.8900 -0.5080 -6.9904 23 9 5.6277 0.5046 -8.5921 24 9 5.6408 -2.3999 -7.2019 25 6 4.7371 -0.6377 -5.2933 26 1 0.1934 -2.5027 -0.1955 27 1 0.9640 -2.0651 -1.7391 28 1 2.0918 -4.0096 0.3261 29 1 1.3211 -4.4621 -1.2131 30 1 3.7922 -4.4651 -1.4206 31 1 3.0662 -3.2114 -2.4543 32 1 4.2558 -2.7609 0.3204 33 1 5.0273 -2.3240 -1.2229 34 1 5.0063 -0.5310 -2.6340 35 1 2.0862 0.9521 -3.9183 36 1 1.6816 1.4816 -6.2878 37 1 3.2253 0.6549 -8.0167 38 1 5.5938 -1.2340 -5.0158 RHF calculation, no. of doubly occupied orbitals= 65 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). 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 REAL300000674696.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 17:53:42 Heat of formation + Delta-G solvation = 233.070342 kcal Electronic energy + Delta-G solvation = -33298.359080 eV Core-core repulsion = 27729.560772 eV Total energy + Delta-G solvation = -5568.798308 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 340.111 amu Computer time = 8.63 seconds Orbital eigenvalues (eV) -44.32386 -42.32362 -41.55392 -40.57485 -40.06310 -40.03847 -40.01641 -39.93620 -39.15538 -38.69580 -36.40820 -33.26085 -32.99632 -31.91579 -30.61103 -26.60417 -25.14314 -23.84688 -23.80613 -22.63475 -22.39030 -20.99377 -19.57887 -19.18217 -19.00899 -18.34311 -18.09120 -17.54602 -17.16903 -16.37829 -15.84571 -15.73533 -15.27818 -14.97301 -14.73045 -14.39326 -14.28129 -14.22218 -14.12772 -13.89214 -13.67140 -13.41900 -12.88683 -12.60036 -12.06646 -12.04325 -12.00521 -11.99216 -11.89719 -11.64907 -11.22153 -11.01211 -10.90473 -10.75458 -10.58587 -10.37946 -10.26331 -10.03494 -9.95150 -9.72853 -9.59944 -9.42048 -9.20984 -8.58268 -8.45243 -5.82793 -2.73807 -0.92202 -0.44118 -0.19689 0.10127 0.50312 0.96658 1.39122 1.95927 2.37762 2.45549 2.81017 3.19023 3.23376 3.54100 3.60179 3.64400 3.70348 3.74457 3.76891 3.82198 4.02625 4.10385 4.13520 4.25643 4.33086 4.37674 4.61850 4.66644 4.76112 4.81520 4.84138 4.93835 5.08242 5.13411 5.20200 5.32166 5.55984 5.60768 5.95692 6.54249 Molecular weight = 340.11amu Principal moments of inertia in cm(-1) A = 0.018155 B = 0.003542 C = 0.003271 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1541.933075 B = 7903.567019 C = 8557.027436 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.172 6.172 2 C 0.541 3.459 3 O -0.183 6.183 4 C 0.104 3.896 5 H 0.328 0.672 6 C -0.170 4.170 7 C -0.080 4.080 8 C -0.173 4.173 9 C -0.098 4.098 10 C -0.127 4.127 11 H 0.211 0.789 12 C 0.505 3.495 13 O -0.537 6.537 14 N -0.628 5.628 15 C 0.184 3.816 16 C -0.112 4.112 17 C -0.045 4.045 18 C -0.175 4.175 19 C 0.438 3.562 20 F -0.288 7.288 21 F -0.594 7.594 22 F -0.595 7.595 23 F -0.589 7.589 24 F -0.599 7.599 25 C -0.174 4.174 26 H 0.156 0.844 27 H 0.111 0.889 28 H 0.146 0.854 29 H 0.103 0.897 30 H 0.106 0.894 31 H 0.033 0.967 32 H 0.173 0.827 33 H 0.105 0.895 34 H 0.434 0.566 35 H 0.210 0.790 36 H 0.208 0.792 37 H 0.111 0.889 38 H 0.130 0.870 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -29.878 -1.013 68.118 74.389 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 -0.071 6.071 2 C 0.346 3.654 3 O -0.084 6.084 4 C 0.087 3.913 5 H 0.342 0.658 6 C -0.206 4.206 7 C -0.117 4.117 8 C -0.210 4.210 9 C -0.134 4.134 10 C -0.147 4.147 11 H 0.228 0.772 12 C 0.295 3.705 13 O -0.416 6.416 14 N -0.274 5.274 15 C 0.089 3.911 16 C -0.131 4.131 17 C -0.063 4.063 18 C -0.194 4.194 19 C 0.428 3.572 20 F -0.288 7.288 21 F -0.591 7.591 22 F -0.591 7.591 23 F -0.587 7.587 24 F -0.597 7.597 25 C -0.195 4.195 26 H 0.174 0.826 27 H 0.129 0.871 28 H 0.164 0.836 29 H 0.121 0.879 30 H 0.124 0.876 31 H 0.052 0.948 32 H 0.191 0.809 33 H 0.123 0.877 34 H 0.275 0.725 35 H 0.227 0.773 36 H 0.225 0.775 37 H 0.129 0.871 38 H 0.148 0.852 Dipole moment (debyes) X Y Z Total from point charges -30.909 -0.465 67.889 74.595 hybrid contribution 2.097 -0.398 -3.284 3.917 sum -28.811 -0.863 64.605 70.743 Atomic orbital electron populations 1.91461 1.08289 1.41537 1.65778 1.23275 0.87329 0.83701 0.71058 1.91505 1.58333 0.92520 1.66005 1.27841 0.87828 0.61916 1.13761 0.65842 1.23721 1.02494 0.88352 1.06061 1.22211 0.93706 0.89938 1.05823 1.22185 0.98054 1.01363 0.99415 1.22412 0.97484 0.85489 1.08061 1.23116 0.94777 1.06401 0.90418 0.77179 1.21385 0.84200 0.75955 0.88991 1.90759 1.21931 1.52014 1.76861 1.43134 1.12669 1.67363 1.04208 1.16896 0.94257 0.96777 0.83176 1.21676 0.97514 0.97331 0.96611 1.21530 0.97050 0.97723 0.89965 1.21801 0.93900 0.99919 1.03800 1.24737 0.73895 0.89949 0.68634 1.99916 1.41337 1.97784 1.89765 1.99878 1.65747 1.99014 1.94500 1.99879 1.66653 1.98812 1.93759 1.99894 1.86104 1.81041 1.91651 1.99893 1.84554 1.79310 1.95926 1.21131 1.04808 1.05277 0.88235 0.82628 0.87110 0.83590 0.87896 0.87627 0.94849 0.80888 0.87668 0.72523 0.77336 0.77499 0.87080 0.85190 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 168. 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 -0.17 2.79 17.07 19.04 0.33 3.11 16 2 C 0.54 -11.30 5.85 71.24 0.42 -10.88 16 3 O -0.18 2.93 16.85 19.08 0.32 3.25 16 4 C 0.10 -2.98 2.40 -11.54 -0.03 -3.01 16 5 H 0.33 -15.22 8.14 -2.38 -0.02 -15.24 16 6 C -0.17 3.70 4.53 30.59 0.14 3.84 16 7 C -0.08 1.62 5.92 30.59 0.18 1.80 16 8 C -0.17 1.82 5.70 30.59 0.17 1.99 16 9 C -0.10 1.89 5.36 30.59 0.16 2.06 16 10 C -0.13 2.61 2.20 -11.54 -0.03 2.58 16 11 H 0.21 -6.18 7.85 -2.38 -0.02 -6.20 16 12 C 0.51 -0.77 5.00 87.65 0.44 -0.33 16 13 O -0.54 -1.46 9.94 -3.07 -0.03 -1.49 16 14 N -0.63 -7.34 5.19 -303.51 -1.58 -8.92 16 15 C 0.18 5.97 6.29 38.15 0.24 6.21 16 16 C -0.11 -3.09 8.70 22.39 0.19 -2.89 16 17 C -0.04 -1.70 10.04 22.25 0.22 -1.47 16 18 C -0.18 -11.27 8.62 22.29 0.19 -11.08 16 19 C 0.44 34.70 4.82 22.25 0.11 34.80 16 20 F -0.29 -35.38 16.65 44.97 0.75 -34.63 16 21 F -0.59 -68.24 15.29 44.97 0.69 -67.55 16 22 F -0.60 -66.63 15.30 44.97 0.69 -65.94 16 23 F -0.59 -67.73 15.31 44.97 0.69 -67.04 16 24 F -0.60 -66.92 15.32 44.97 0.69 -66.24 16 25 C -0.17 -10.21 8.54 22.39 0.19 -10.02 16 26 H 0.16 -4.27 7.85 -2.39 -0.02 -4.28 16 27 H 0.11 -1.22 5.51 -2.39 -0.01 -1.23 16 28 H 0.15 -4.40 8.14 -2.38 -0.02 -4.42 16 29 H 0.10 -1.56 8.14 -2.39 -0.02 -1.58 16 30 H 0.11 -0.85 8.14 -2.38 -0.02 -0.87 16 31 H 0.03 0.07 7.22 -2.38 -0.02 0.05 16 32 H 0.17 -5.40 8.14 -2.38 -0.02 -5.42 16 33 H 0.11 -1.40 7.68 -2.38 -0.02 -1.41 16 34 H 0.43 2.79 8.39 -92.71 -0.78 2.01 16 35 H 0.21 3.01 6.24 -2.91 -0.02 2.99 16 36 H 0.21 5.15 8.06 -2.91 -0.02 5.13 16 37 H 0.11 8.20 7.39 -2.91 -0.02 8.18 16 38 H 0.13 8.38 7.39 -2.91 -0.02 8.36 16 Total: -1.00 -309.88 325.20 4.10 -305.77 By element: Atomic # 1 Polarization: -12.89 SS G_CDS: -1.05 Total: -13.93 kcal Atomic # 6 Polarization: 11.00 SS G_CDS: 2.61 Total: 13.60 kcal Atomic # 7 Polarization: -7.34 SS G_CDS: -1.58 Total: -8.92 kcal Atomic # 8 Polarization: 4.26 SS G_CDS: 0.62 Total: 4.88 kcal Atomic # 9 Polarization: -304.90 SS G_CDS: 3.50 Total: -301.40 kcal Total: -309.88 4.10 -305.77 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. REAL300000674696.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 538.843 kcal (2) G-P(sol) polarization free energy of solvation -309.877 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 228.966 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.104 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -305.773 kcal (6) G-S(sol) free energy of system = (1) + (5) 233.070 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.63 seconds