Wall clock time and date at job start Mon Jan 13 2020 19:17:03 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 1.22285 * 1 3 3 O 1.22276 * 120.00423 * 2 1 4 4 C 1.47449 * 119.99642 * 179.72337 * 2 1 3 5 5 C 1.32862 * 119.87228 * 85.24428 * 4 2 1 6 6 C 1.47876 * 119.87359 * 359.97438 * 5 4 2 7 7 O 1.21506 * 120.00761 * 5.61015 * 6 5 4 8 8 N 1.34779 * 119.99947 * 185.61457 * 6 5 4 9 9 C 1.46501 * 120.00510 * 179.97438 * 8 6 5 10 10 C 1.50695 * 109.47374 * 179.97438 * 9 8 6 11 11 C 1.38214 * 120.00159 * 270.27718 * 10 9 8 12 12 C 1.38257 * 119.99933 * 180.02562 * 11 10 9 13 13 C 1.38214 * 120.00181 * 359.97438 * 12 11 10 14 14 C 1.38255 * 119.99891 * 359.97438 * 13 12 11 15 Xx 1.80999 * 119.99741 * 179.97438 * 14 13 12 16 15 F 9.17881 * 108.49070 * 205.26337 * 5 1 2 17 16 F 1.60996 * 90.00004 * 314.99903 * 15 14 13 18 17 F 1.61005 * 89.99958 * 134.99751 * 15 14 13 19 18 F 1.60997 * 90.00316 * 45.00003 * 15 14 13 20 19 F 1.61005 * 89.99849 * 224.99466 * 15 14 13 21 20 C 1.38214 * 120.00149 * 359.81582 * 14 13 12 22 21 C 1.51432 * 120.24763 * 179.97438 * 5 4 2 23 22 C 1.53037 * 108.54358 * 288.62813 * 22 5 4 24 23 C 1.51736 * 110.84269 * 85.69735 * 23 22 5 25 24 C 1.51737 * 113.97762 * 292.79579 * 24 23 22 26 25 C 1.51429 * 119.87827 * 264.97039 * 4 2 1 27 26 H 0.97009 * 119.99844 * 359.97438 * 8 6 5 28 27 H 1.09000 * 109.47127 * 300.00008 * 9 8 6 29 28 H 1.09004 * 109.46680 * 59.99894 * 9 8 6 30 29 H 1.07998 * 119.99522 * 359.97193 * 11 10 9 31 30 H 1.07998 * 119.99915 * 179.97438 * 12 11 10 32 31 H 1.07997 * 119.99882 * 179.97438 * 13 12 11 33 32 H 1.07998 * 120.00138 * 180.02562 * 21 14 13 34 33 H 1.08996 * 109.62822 * 48.34535 * 22 5 4 35 34 H 1.09001 * 109.62071 * 168.91697 * 22 5 4 36 35 H 1.08996 * 109.20480 * 206.04828 * 23 22 5 37 36 H 1.09008 * 109.20367 * 325.35124 * 23 22 5 38 37 H 1.09005 * 108.57922 * 53.95683 * 24 23 22 39 38 H 1.09004 * 108.58286 * 171.63138 * 24 23 22 40 39 H 1.09000 * 109.20254 * 187.55974 * 25 24 23 41 40 H 1.08996 * 109.19919 * 306.85414 * 25 24 23 42 41 H 1.09000 * 109.59181 * 11.32653 * 26 4 2 43 42 H 1.09002 * 109.38155 * 131.71795 * 26 4 2 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 1.2228 0.0000 0.0000 3 8 1.8343 1.0589 0.0000 4 6 1.9600 -1.2770 0.0062 5 6 2.2081 -1.9034 -1.1390 6 6 1.7434 -1.3175 -2.4147 7 8 1.2267 -0.2179 -2.4258 8 7 1.8930 -2.0033 -3.5653 9 6 1.4321 -1.4233 -4.8291 10 6 1.7148 -2.3838 -5.9554 11 6 2.9205 -2.3241 -6.6284 12 6 3.1796 -3.2051 -7.6620 13 6 2.2331 -4.1457 -8.0219 14 6 1.0274 -4.2061 -7.3481 15 9 -1.3172 -6.5320 -8.2381 16 9 0.0329 -5.0894 -9.3726 17 9 -0.4576 -5.7856 -6.2672 18 9 0.9346 -6.5650 -7.8915 19 9 -1.3595 -4.3100 -7.7483 20 6 0.7701 -3.3283 -6.3119 21 6 2.9650 -3.2150 -1.1426 22 6 4.4295 -2.9328 -0.7996 23 6 4.6353 -2.8999 0.7034 24 6 3.9535 -1.7333 1.3938 25 6 2.4368 -1.8664 1.3170 26 1 2.3058 -2.8812 -3.5565 27 1 0.3601 -1.2343 -4.7727 28 1 1.9573 -0.4856 -5.0113 29 1 3.6599 -1.5888 -6.3473 30 1 4.1216 -3.1582 -8.1881 31 1 2.4353 -4.8335 -8.8296 32 1 -0.1716 -3.3757 -5.7852 33 1 2.5375 -3.8864 -0.3980 34 1 2.9018 -3.6713 -2.1304 35 1 5.0556 -3.7142 -1.2301 36 1 4.7176 -1.9700 -1.2220 37 1 4.2502 -3.8275 1.1271 38 1 5.7049 -2.8467 0.9065 39 1 4.2592 -1.7073 2.4397 40 1 4.2549 -0.8044 0.9098 41 1 1.9795 -1.3285 2.1474 42 1 2.1593 -2.9195 1.3623 RHF calculation, no. of doubly occupied orbitals= 70 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300000721139.mol2 43 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 19:17:03 Heat of formation + Delta-G solvation = 200.636884 kcal Electronic energy + Delta-G solvation = -35939.223713 eV Core-core repulsion = 30085.255225 eV Total energy + Delta-G solvation = -5853.968488 eV No. of doubly occupied orbitals = 70 Molecular weight (most abundant/longest-lived isotopes) = 366.127 amu Computer time = 58.83 seconds Orbital eigenvalues (eV) -44.36148 -44.21691 -44.16959 -44.07546 -43.51811 -41.62339 -41.00171 -39.41391 -38.43171 -36.29409 -34.74579 -33.73615 -33.07906 -32.60198 -32.31638 -28.08412 -26.68099 -25.48896 -24.00957 -22.87986 -22.46372 -21.74689 -20.92641 -19.54793 -18.21975 -17.68116 -17.39388 -17.32952 -16.31526 -16.10472 -16.03992 -15.69672 -15.54477 -15.31793 -15.21974 -15.17388 -14.96633 -14.85579 -14.78639 -14.66317 -14.58968 -14.23106 -14.20464 -14.14440 -14.01579 -13.98974 -13.94055 -13.87853 -13.72876 -13.59734 -13.59201 -13.30716 -13.20143 -12.83894 -12.64083 -12.28730 -12.21176 -11.91617 -11.86512 -11.47866 -11.37480 -11.32881 -11.03258 -10.78590 -10.57512 -10.39406 -10.28657 -10.17832 -9.70334 -9.53362 -5.23690 -4.78170 -3.11782 -0.72354 -0.56623 0.45725 1.75349 2.26254 2.32684 2.64169 2.89927 3.10474 3.28820 3.43139 3.62304 3.76169 3.78377 3.85296 3.97607 4.05756 4.13442 4.21148 4.26919 4.34206 4.46006 4.53691 4.55838 4.62619 4.73451 4.75363 4.81503 4.83079 4.93053 5.01726 5.10415 5.22647 5.27069 5.28913 5.31363 5.37152 5.47794 5.58315 5.76155 6.52951 7.29352 8.11676 8.39357 Molecular weight = 366.13amu Principal moments of inertia in cm(-1) A = 0.013552 B = 0.002552 C = 0.002483 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2065.583471 B =10970.452133 C =11274.825889 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.741 6.741 2 C 0.519 3.481 3 O -0.736 6.736 4 C -0.101 4.101 5 C -0.188 4.188 6 C 0.536 3.464 7 O -0.565 6.565 8 N -0.709 5.709 9 C 0.156 3.844 10 C -0.039 4.039 11 C -0.057 4.057 12 C -0.021 4.021 13 C -0.095 4.095 14 C 0.325 3.675 15 F -0.218 7.218 16 F -0.156 7.156 17 F -0.166 7.166 18 F -0.151 7.151 19 F -0.172 7.172 20 C -0.108 4.108 21 C -0.063 4.063 22 C -0.111 4.111 23 C -0.113 4.113 24 C -0.109 4.109 25 C -0.071 4.071 26 H 0.417 0.583 27 H 0.065 0.935 28 H 0.106 0.894 29 H 0.205 0.795 30 H 0.238 0.762 31 H 0.195 0.805 32 H 0.160 0.840 33 H 0.089 0.911 34 H 0.096 0.904 35 H 0.109 0.891 36 H 0.043 0.957 37 H 0.082 0.918 38 H 0.081 0.919 39 H 0.085 0.915 40 H 0.032 0.968 41 H 0.041 0.959 42 H 0.108 0.892 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 18.927 -14.247 -16.693 28.981 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 -0.660 6.660 2 C 0.360 3.640 3 O -0.655 6.655 4 C -0.105 4.105 5 C -0.192 4.192 6 C 0.326 3.674 7 O -0.443 6.443 8 N -0.366 5.366 9 C 0.033 3.967 10 C -0.040 4.040 11 C -0.074 4.074 12 C -0.037 4.037 13 C -0.112 4.112 14 C 0.321 3.679 15 F -0.218 7.218 16 F -0.154 7.154 17 F -0.164 7.164 18 F -0.149 7.149 19 F -0.170 7.170 20 C -0.126 4.126 21 C -0.100 4.100 22 C -0.149 4.149 23 C -0.150 4.150 24 C -0.146 4.146 25 C -0.109 4.109 26 H 0.257 0.743 27 H 0.083 0.917 28 H 0.124 0.876 29 H 0.222 0.778 30 H 0.254 0.746 31 H 0.212 0.788 32 H 0.178 0.822 33 H 0.107 0.893 34 H 0.115 0.885 35 H 0.127 0.873 36 H 0.062 0.938 37 H 0.101 0.899 38 H 0.100 0.900 39 H 0.104 0.896 40 H 0.051 0.949 41 H 0.060 0.940 42 H 0.126 0.874 Dipole moment (debyes) X Y Z Total from point charges 18.381 -13.080 -16.701 28.069 hybrid contribution -2.219 -0.682 0.029 2.321 sum 16.163 -13.762 -16.672 26.993 Atomic orbital electron populations 1.90653 1.19959 1.91392 1.63976 1.17344 0.85632 0.87139 0.73901 1.90632 1.74442 1.36634 1.63792 1.23696 0.92634 0.96183 0.98020 1.21700 1.06052 1.01077 0.90363 1.19115 0.78084 0.84575 0.85644 1.90908 1.44074 1.22750 1.86603 1.45623 1.63884 1.22292 1.04843 1.20295 1.01443 0.95158 0.79763 1.19749 0.92659 0.93389 0.98156 1.22306 0.94820 0.98293 0.92015 1.22177 0.97719 0.88263 0.95573 1.22431 0.85545 1.01212 1.02041 1.27623 0.67705 0.73313 0.99274 1.99999 1.77902 1.86466 1.57457 1.99918 1.68105 1.99613 1.47778 1.99922 1.92075 1.89605 1.34832 1.99918 1.45482 1.87638 1.81875 1.99922 1.78810 1.64812 1.73501 1.21645 1.03726 0.91911 0.95336 1.20845 0.94911 0.90371 1.03844 1.21332 0.94671 1.02401 0.96463 1.21122 1.01150 0.97485 0.95270 1.21147 0.91874 0.99636 1.01963 1.20711 0.97780 1.01067 0.91296 0.74306 0.91708 0.87630 0.77796 0.74568 0.78813 0.82228 0.89283 0.88545 0.87309 0.93837 0.89921 0.90010 0.89638 0.94942 0.93965 0.87374 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 921. 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 -0.74 -58.73 17.67 23.00 0.41 -58.33 16 2 C 0.52 36.95 4.69 70.25 0.33 37.28 16 3 O -0.74 -57.64 17.90 21.97 0.39 -57.25 16 4 C -0.10 -5.19 5.01 -18.38 -0.09 -5.28 16 5 C -0.19 -7.58 5.17 -18.25 -0.09 -7.68 16 6 C 0.54 22.67 7.72 86.80 0.67 23.34 16 7 O -0.56 -32.77 13.82 19.58 0.27 -32.50 16 8 N -0.71 -17.50 5.51 -469.72 -2.59 -20.09 16 9 C 0.16 2.99 5.80 85.63 0.50 3.48 16 10 C -0.04 -0.34 5.25 -19.87 -0.10 -0.45 16 11 C -0.06 0.06 9.70 22.27 0.22 0.28 16 12 C -0.02 0.10 10.05 22.27 0.22 0.33 16 13 C -0.09 -0.37 8.62 22.27 0.19 -0.18 16 14 C 0.33 4.83 4.82 22.27 0.11 4.94 16 15 F -0.22 -8.80 16.67 44.97 0.75 -8.05 16 16 F -0.16 -4.40 15.32 44.97 0.69 -3.71 16 17 F -0.17 -5.44 15.30 44.97 0.69 -4.75 16 18 F -0.15 -4.17 15.32 44.97 0.69 -3.49 16 19 F -0.17 -5.73 15.31 44.97 0.69 -5.04 16 20 C -0.11 -1.51 8.28 22.27 0.18 -1.33 16 21 C -0.06 -1.44 5.43 30.09 0.16 -1.28 16 22 C -0.11 -2.13 5.66 30.19 0.17 -1.96 16 23 C -0.11 -2.24 5.26 29.76 0.16 -2.08 16 24 C -0.11 -3.30 5.64 29.99 0.17 -3.13 16 25 C -0.07 -2.76 5.45 29.89 0.16 -2.60 16 26 H 0.42 6.63 6.25 -92.70 -0.58 6.05 16 27 H 0.06 1.60 8.09 -2.39 -0.02 1.58 16 28 H 0.11 1.92 8.09 -2.38 -0.02 1.90 16 29 H 0.21 -1.32 8.06 -2.91 -0.02 -1.34 16 30 H 0.24 -3.52 8.06 -2.91 -0.02 -3.54 16 31 H 0.20 0.35 7.40 -2.91 -0.02 0.33 16 32 H 0.16 2.99 7.40 -2.91 -0.02 2.97 16 33 H 0.09 1.88 6.78 -2.39 -0.02 1.87 16 34 H 0.10 1.45 5.94 -2.39 -0.01 1.44 16 35 H 0.11 1.15 8.14 -2.39 -0.02 1.13 16 36 H 0.04 1.04 7.85 -2.38 -0.02 1.02 16 37 H 0.08 1.29 7.87 -2.38 -0.02 1.27 16 38 H 0.08 1.27 8.14 -2.39 -0.02 1.25 16 39 H 0.09 2.18 8.14 -2.39 -0.02 2.16 16 40 H 0.03 1.22 7.85 -2.39 -0.02 1.20 16 41 H 0.04 1.81 8.02 -2.39 -0.02 1.79 16 42 H 0.11 3.30 6.76 -2.39 -0.02 3.29 16 Total: -1.00 -129.20 364.18 4.05 -125.15 By element: Atomic # 1 Polarization: 25.26 SS G_CDS: -0.89 Total: 24.37 kcal Atomic # 6 Polarization: 40.74 SS G_CDS: 2.95 Total: 43.69 kcal Atomic # 7 Polarization: -17.50 SS G_CDS: -2.59 Total: -20.09 kcal Atomic # 8 Polarization: -149.15 SS G_CDS: 1.07 Total: -148.08 kcal Atomic # 9 Polarization: -28.54 SS G_CDS: 3.50 Total: -25.04 kcal Total: -129.20 4.05 -125.15 kcal The number of atoms in the molecule is 42 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. REAL300000721139.mol2 43 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 325.791 kcal (2) G-P(sol) polarization free energy of solvation -129.202 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 196.589 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.048 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -125.154 kcal (6) G-S(sol) free energy of system = (1) + (5) 200.637 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 58.83 seconds