Wall clock time and date at job start Mon Jan 13 2020 19:45:41 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 C 2 2 C 1.53006 * 1 3 3 C 1.55150 * 110.71860 * 2 1 4 4 C 1.54914 * 101.58169 * 153.86706 * 3 2 1 5 5 N 1.47426 * 104.83034 * 322.99221 * 4 3 2 6 6 S 1.65598 * 125.64627 * 204.16030 * 5 4 3 7 7 O 1.42097 * 106.40347 * 203.51216 * 6 5 4 8 8 O 1.42091 * 106.40668 * 336.43702 * 6 5 4 9 9 C 1.76207 * 107.21669 * 89.97576 * 6 5 4 10 10 C 1.38206 * 120.00002 * 270.27005 * 9 6 5 11 11 C 1.38259 * 120.00038 * 179.97438 * 10 9 6 12 12 C 1.38210 * 119.99809 * 359.97438 * 11 10 9 13 13 C 1.38254 * 120.00332 * 359.96997 * 12 11 10 14 Xx 1.81003 * 120.00089 * 179.97438 * 13 12 11 15 14 F 8.44837 * 76.17438 * 90.36098 * 2 1 3 16 15 F 1.60994 * 90.00118 * 315.00358 * 14 13 12 17 16 F 1.61009 * 89.99806 * 135.00040 * 14 13 12 18 17 F 1.61004 * 89.99765 * 45.00271 * 14 13 12 19 18 F 1.61000 * 89.99909 * 224.99907 * 14 13 12 20 19 C 1.38213 * 119.99906 * 359.82044 * 13 12 11 21 20 C 1.47022 * 108.70238 * 24.12654 * 5 4 3 22 21 C 1.50701 * 109.88016 * 239.52405 * 21 5 4 23 22 O 1.21925 * 120.00209 * 8.54726 * 22 21 5 24 23 O 1.21925 * 119.99991 * 188.54921 * 22 21 5 25 24 H 1.09001 * 109.47002 * 306.47389 * 1 2 3 26 25 H 1.08993 * 109.46955 * 66.47826 * 1 2 3 27 26 H 1.09000 * 109.47050 * 186.47655 * 1 2 3 28 27 H 1.08999 * 110.63577 * 236.66206 * 2 1 3 29 28 H 1.09004 * 111.00836 * 271.93676 * 3 2 1 30 29 H 1.08994 * 111.00873 * 35.79693 * 3 2 1 31 30 H 1.09004 * 110.36694 * 81.82546 * 4 3 2 32 31 H 1.08997 * 110.37016 * 204.15100 * 4 3 2 33 32 H 1.07995 * 120.00109 * 359.97438 * 10 9 6 34 33 H 1.07993 * 119.99808 * 179.97438 * 11 10 9 35 34 H 1.08003 * 119.99761 * 179.97438 * 12 11 10 36 35 H 1.08000 * 120.00211 * 180.02562 * 20 13 12 37 36 H 1.09001 * 109.88365 * 118.36452 * 21 5 4 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 2.0790 1.4512 0.0000 4 6 3.4633 1.2601 0.6684 5 7 3.2446 0.2318 1.7020 6 16 4.1625 0.0222 3.0643 7 8 3.9844 -1.3297 3.4641 8 8 5.4349 0.5879 2.7818 9 6 3.4474 1.0145 4.3328 10 6 3.8576 2.3236 4.4999 11 6 3.2962 3.1024 5.4948 12 6 2.3243 2.5717 6.3220 13 6 1.9131 1.2625 6.1541 14 9 -0.4888 -0.0517 8.2034 15 9 1.3763 1.2136 8.5158 16 9 -0.0948 -0.0788 5.9597 17 9 -0.2368 1.9062 7.0660 18 9 1.5185 -0.7714 7.4095 19 6 2.4713 0.4853 5.1567 20 6 2.0761 -0.5761 1.3234 21 6 1.0211 -0.4855 2.3958 22 8 1.1498 0.3085 3.3120 23 8 0.0389 -1.2062 2.3471 24 1 -0.3633 0.6109 0.8264 25 1 -0.3633 0.4101 -0.9422 26 1 -0.3633 -1.0211 0.1159 27 1 1.9142 -0.5606 -0.8522 28 1 2.1850 1.8288 -1.0170 29 1 1.4453 2.1086 0.5951 30 1 4.1932 0.9132 -0.0631 31 1 3.7961 2.1922 1.1250 32 1 4.6167 2.7384 3.8533 33 1 3.6170 4.1252 5.6256 34 1 1.8860 3.1799 7.0994 35 1 2.1498 -0.5373 5.0252 36 1 2.3741 -1.6148 1.1806 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=WATER REAL300008142071.mol2 37 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 19:45:41 Heat of formation + Delta-G solvation = 182.945769 kcal Electronic energy + Delta-G solvation = -36024.252322 eV Core-core repulsion = 30223.750504 eV Total energy + Delta-G solvation = -5800.501818 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 34.49 seconds Orbital eigenvalues (eV) -44.44606 -44.21502 -44.08803 -44.01137 -43.50794 -40.95817 -40.70673 -38.61395 -37.99117 -37.18007 -35.02508 -33.28671 -33.02432 -32.42792 -30.49466 -27.33760 -24.96930 -24.01107 -23.44885 -22.21363 -20.53169 -19.58112 -19.14862 -18.73805 -17.68180 -17.51223 -17.15115 -16.34804 -15.88182 -15.85005 -15.43576 -15.26225 -15.24057 -15.08652 -14.96596 -14.75998 -14.66492 -14.43884 -14.30806 -14.16624 -14.13668 -14.09541 -13.89594 -13.88273 -13.85517 -13.59783 -13.55416 -13.53705 -13.44596 -13.34623 -13.23436 -12.95934 -12.40522 -12.35025 -12.27189 -11.95454 -11.89908 -11.82606 -11.51598 -11.34403 -11.21309 -10.83324 -10.45635 -10.08366 -9.82675 -9.14545 -5.22765 -4.78209 -3.11190 -1.04413 -0.74550 -0.48195 1.57004 1.86977 2.51887 2.70398 2.85206 3.06226 3.23913 3.46252 3.55997 3.63822 3.72276 3.89541 3.96871 4.22611 4.28939 4.33861 4.40817 4.53561 4.60269 4.60391 4.65795 4.81659 4.83076 4.90768 5.04282 5.11127 5.16826 5.19289 5.34345 5.52576 5.58577 8.13987 8.42788 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.012666 B = 0.005485 C = 0.004648 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2210.177278 B = 5103.720357 C = 6022.120716 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.126 4.126 2 C -0.078 4.078 3 C -0.114 4.114 4 C 0.112 3.888 5 N -0.981 5.981 6 S 2.726 3.274 7 O -0.994 6.994 8 O -0.938 6.938 9 C -0.628 4.628 10 C 0.009 3.991 11 C -0.060 4.060 12 C -0.053 4.053 13 C 0.288 3.712 14 F -0.227 7.227 15 F -0.163 7.163 16 F -0.110 7.110 17 F -0.177 7.177 18 F -0.193 7.193 19 C 0.060 3.940 20 C 0.085 3.915 21 C 0.472 3.528 22 O -0.696 6.696 23 O -0.727 6.727 24 H 0.020 0.980 25 H 0.081 0.919 26 H 0.036 0.964 27 H 0.109 0.891 28 H 0.123 0.877 29 H 0.061 0.939 30 H 0.100 0.900 31 H 0.105 0.895 32 H 0.223 0.777 33 H 0.253 0.747 34 H 0.205 0.795 35 H 0.136 0.864 36 H 0.062 0.938 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 14.507 15.915 -7.037 22.655 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 -0.183 4.183 2 C -0.099 4.099 3 C -0.153 4.153 4 C -0.012 4.012 5 N -0.821 5.821 6 S 2.815 3.185 7 O -0.985 6.985 8 O -0.928 6.928 9 C -0.713 4.713 10 C -0.009 4.009 11 C -0.077 4.077 12 C -0.070 4.070 13 C 0.282 3.718 14 F -0.227 7.227 15 F -0.162 7.162 16 F -0.109 7.109 17 F -0.176 7.176 18 F -0.192 7.192 19 C 0.040 3.960 20 C -0.024 4.024 21 C 0.310 3.690 22 O -0.614 6.614 23 O -0.643 6.643 24 H 0.040 0.960 25 H 0.099 0.901 26 H 0.055 0.945 27 H 0.127 0.873 28 H 0.141 0.859 29 H 0.080 0.920 30 H 0.118 0.882 31 H 0.124 0.876 32 H 0.239 0.761 33 H 0.269 0.731 34 H 0.221 0.779 35 H 0.153 0.847 36 H 0.080 0.920 Dipole moment (debyes) X Y Z Total from point charges 15.021 15.405 -6.598 22.505 hybrid contribution -2.477 -1.442 1.464 3.218 sum 12.544 13.962 -5.134 19.459 Atomic orbital electron populations 1.21660 0.95143 1.01080 1.00440 1.22058 0.95498 0.98217 0.94081 1.22885 0.95118 0.94370 1.02915 1.22478 0.98369 0.90647 0.89664 1.58136 1.43613 1.44987 1.35323 1.00956 0.72574 0.73019 0.71958 1.93550 1.86853 1.35333 1.82736 1.93585 1.35264 1.79827 1.84153 1.31514 1.09524 1.13160 1.17056 1.22190 0.94998 0.88324 0.95410 1.22361 0.91076 1.03382 0.90847 1.22652 0.94960 0.87719 1.01666 1.27625 0.73338 0.89032 0.81783 1.99996 1.95667 1.61932 1.65061 1.99912 1.95988 1.46735 1.73540 1.99937 1.97326 1.70656 1.42996 1.99913 1.95831 1.28423 1.93394 1.99923 1.83436 1.54249 1.81555 1.20725 0.87649 1.02674 0.84946 1.22513 0.86592 0.94140 0.99163 1.19172 0.84815 0.80719 0.84277 1.90420 1.83369 1.47085 1.40555 1.90673 1.37822 1.53192 1.82626 0.96042 0.90064 0.94493 0.87325 0.85876 0.92039 0.88195 0.87634 0.76061 0.73071 0.77852 0.84670 0.91974 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 733. 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 -0.13 -4.73 7.85 71.98 0.57 -4.17 16 2 C -0.08 -2.51 3.47 -9.61 -0.03 -2.55 16 3 C -0.11 -2.60 6.53 31.99 0.21 -2.39 16 4 C 0.11 2.37 6.98 86.86 0.61 2.98 16 5 N -0.98 -32.55 3.12 -488.12 -1.52 -34.07 16 6 S 2.73 92.54 5.41 -56.49 -0.31 92.23 16 7 O -0.99 -44.42 16.87 -128.00 -2.16 -46.58 16 8 O -0.94 -26.73 16.87 -128.00 -2.16 -28.89 16 9 C -0.63 -19.47 4.96 22.27 0.11 -19.36 16 10 C 0.01 0.15 9.52 22.27 0.21 0.36 16 11 C -0.06 -0.67 10.05 22.27 0.22 -0.45 16 12 C -0.05 -1.18 8.62 22.27 0.19 -0.99 16 13 C 0.29 10.96 4.82 22.27 0.11 11.06 16 14 F -0.23 -12.97 16.66 44.97 0.75 -12.22 16 15 F -0.16 -7.15 15.31 44.97 0.69 -6.46 16 16 F -0.11 -6.67 15.13 44.97 0.68 -5.99 16 17 F -0.18 -8.44 15.32 44.97 0.69 -7.75 16 18 F -0.19 -10.31 15.31 44.97 0.69 -9.62 16 19 C 0.06 2.45 4.82 22.27 0.11 2.56 16 20 C 0.08 3.58 3.28 44.59 0.15 3.72 16 21 C 0.47 26.54 5.81 71.24 0.41 26.96 16 22 O -0.70 -38.51 10.88 19.04 0.21 -38.30 16 23 O -0.73 -48.50 15.73 19.04 0.30 -48.20 16 24 H 0.02 0.95 6.86 -2.39 -0.02 0.93 16 25 H 0.08 2.30 8.14 -2.39 -0.02 2.28 16 26 H 0.04 1.61 7.16 -2.39 -0.02 1.60 16 27 H 0.11 2.77 8.14 -2.39 -0.02 2.76 16 28 H 0.12 1.71 8.14 -2.38 -0.02 1.69 16 29 H 0.06 1.62 8.02 -2.39 -0.02 1.61 16 30 H 0.10 1.59 8.14 -2.38 -0.02 1.57 16 31 H 0.11 1.50 8.14 -2.39 -0.02 1.48 16 32 H 0.22 1.39 7.62 -2.91 -0.02 1.37 16 33 H 0.25 -0.78 8.06 -2.91 -0.02 -0.81 16 34 H 0.20 3.52 7.40 -2.91 -0.02 3.50 16 35 H 0.14 7.07 6.24 -2.91 -0.02 7.05 16 36 H 0.06 2.77 8.14 -2.39 -0.02 2.75 16 Total: -1.00 -100.79 323.53 0.46 -100.33 By element: Atomic # 1 Polarization: 28.03 SS G_CDS: -0.25 Total: 27.77 kcal Atomic # 6 Polarization: 14.89 SS G_CDS: 2.86 Total: 17.75 kcal Atomic # 7 Polarization: -32.55 SS G_CDS: -1.52 Total: -34.07 kcal Atomic # 8 Polarization: -158.16 SS G_CDS: -3.81 Total: -161.97 kcal Atomic # 9 Polarization: -45.53 SS G_CDS: 3.50 Total: -42.03 kcal Atomic # 16 Polarization: 92.54 SS G_CDS: -0.31 Total: 92.23 kcal Total: -100.79 0.46 -100.33 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. REAL300008142071.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 283.275 kcal (2) G-P(sol) polarization free energy of solvation -100.790 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 182.485 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.461 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -100.330 kcal (6) G-S(sol) free energy of system = (1) + (5) 182.946 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 34.49 seconds