Wall clock time and date at job start Mon Jan 13 2020 20:17:03 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 C 2 2 O 1.42905 * 1 3 3 C 1.42897 * 113.99742 * 2 1 4 4 C 1.52998 * 109.47084 * 179.97438 * 3 2 1 5 5 N 1.46497 * 109.47133 * 64.99910 * 4 3 2 6 6 C 1.46504 * 120.00250 * 85.00072 * 5 4 3 7 7 C 1.50703 * 109.46967 * 84.99842 * 6 5 4 8 8 O 1.21917 * 120.00036 * 0.02562 * 7 6 5 9 9 O 1.21922 * 119.99805 * 180.02562 * 7 6 5 10 10 S 1.65604 * 120.00123 * 265.00024 * 5 4 3 11 11 O 1.42104 * 106.40209 * 203.53863 * 10 5 4 12 12 O 1.42097 * 106.40288 * 336.45884 * 10 5 4 13 13 C 1.76198 * 107.21576 * 90.00038 * 10 5 4 14 14 C 1.38220 * 119.99895 * 270.27462 * 13 10 5 15 15 C 1.38257 * 119.99858 * 180.02562 * 14 13 10 16 16 C 1.38218 * 119.99873 * 359.96978 * 15 14 13 17 17 C 1.38251 * 120.00176 * 359.97438 * 16 15 14 18 Xx 1.80995 * 119.99923 * 179.97438 * 17 16 15 19 18 F 7.53338 * 83.08306 * 245.21002 * 2 1 3 20 19 F 1.61004 * 90.00136 * 315.00237 * 18 17 16 21 20 F 1.61001 * 89.99943 * 134.99907 * 18 17 16 22 21 F 1.61007 * 89.99976 * 44.99991 * 18 17 16 23 22 F 1.60998 * 90.00103 * 225.00100 * 18 17 16 24 23 C 1.38218 * 120.00033 * 359.81206 * 17 16 15 25 24 H 1.09001 * 109.47103 * 60.00503 * 1 2 3 26 25 H 1.09004 * 109.47054 * 180.02562 * 1 2 3 27 26 H 1.09000 * 109.47187 * 300.00063 * 1 2 3 28 27 H 1.08997 * 109.47450 * 299.99752 * 3 2 1 29 28 H 1.09003 * 109.47048 * 59.99889 * 3 2 1 30 29 H 1.09000 * 109.47569 * 185.00181 * 4 3 2 31 30 H 1.09008 * 109.47275 * 304.99847 * 4 3 2 32 31 H 1.08998 * 109.46966 * 205.00231 * 6 5 4 33 32 H 1.09005 * 109.46741 * 325.00439 * 6 5 4 34 33 H 1.08000 * 119.99796 * 359.97232 * 14 13 10 35 34 H 1.08002 * 119.99800 * 179.97438 * 15 14 13 36 35 H 1.08001 * 119.99489 * 179.97438 * 16 15 14 37 36 H 1.07996 * 119.99548 * 180.02562 * 24 17 16 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 8 1.4291 0.0000 0.0000 3 6 2.0102 1.3055 0.0000 4 6 3.5354 1.1847 0.0006 5 7 3.9767 0.5640 -1.2508 6 6 4.1828 1.3881 -2.4444 7 6 5.5701 1.9762 -2.4154 8 8 6.3174 1.7293 -1.4843 9 8 5.9450 2.6987 -3.3230 10 16 4.2425 -1.0692 -1.3164 11 8 5.1448 -1.2860 -2.3925 12 8 4.5072 -1.4865 0.0159 13 6 2.7214 -1.8269 -1.7822 14 6 1.8169 -2.2149 -0.8117 15 6 0.6237 -2.8098 -1.1772 16 6 0.3349 -3.0160 -2.5130 17 6 1.2391 -2.6269 -3.4838 18 9 0.5218 -3.1357 -6.7894 19 9 0.3599 -4.3895 -4.8939 20 9 1.3625 -1.4057 -5.5722 21 9 -0.6314 -2.3423 -4.9966 22 9 2.3538 -3.4529 -5.4695 23 6 2.4301 -2.0281 -3.1186 24 1 -0.3633 0.5138 -0.8900 25 1 -0.3633 -1.0277 0.0005 26 1 -0.3633 0.5138 0.8900 27 1 1.6886 1.8464 -0.8900 28 1 1.6885 1.8464 0.8900 29 1 3.9784 2.1766 0.0902 30 1 3.8508 0.5686 0.8428 31 1 4.0680 0.7716 -3.3359 32 1 3.4475 2.1926 -2.4618 33 1 2.0428 -2.0540 0.2321 34 1 -0.0829 -3.1134 -0.4188 35 1 -0.5971 -3.4812 -2.7985 36 1 3.1362 -1.7238 -3.8770 RHF calculation, no. of doubly occupied orbitals= 67 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300007575433.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 20:17:03 Heat of formation + Delta-G solvation = 167.126562 kcal Electronic energy + Delta-G solvation = -36269.248469 eV Core-core repulsion = 30277.604627 eV Total energy + Delta-G solvation = -5991.643842 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 366.066 amu Computer time = 17.10 seconds Orbital eigenvalues (eV) -43.39708 -41.50738 -40.73713 -40.17518 -40.09318 -40.04385 -39.97212 -39.86236 -39.45880 -38.55070 -38.14345 -37.93090 -32.90117 -32.52874 -31.92083 -29.58490 -27.23035 -24.85582 -24.31729 -23.56223 -23.33153 -21.37546 -20.03410 -19.62046 -19.42592 -18.73828 -18.67053 -17.95887 -17.48281 -17.32004 -17.16708 -16.59918 -16.24509 -16.02460 -15.46111 -15.26729 -14.59607 -14.52343 -14.23264 -14.10666 -13.96518 -13.94228 -13.67031 -13.60934 -13.56295 -13.29384 -12.90611 -12.42773 -12.23192 -12.01739 -11.95823 -11.90321 -11.19894 -10.96858 -10.92111 -10.71797 -10.62848 -10.60212 -10.39131 -10.22193 -10.05221 -9.87823 -9.65424 -9.50894 -9.17041 -8.58356 -8.45474 -5.55523 -2.73138 -2.24046 -0.97202 -0.73247 -0.02173 -0.01460 0.26637 0.68029 1.39126 1.74137 2.05201 2.23162 2.66867 2.70976 3.09055 3.15044 3.43055 3.51665 3.55446 3.63494 3.90107 4.02431 4.10668 4.20878 4.28985 4.45752 4.54396 4.57060 4.62281 4.75584 4.79009 4.80382 4.93090 5.22037 5.36528 5.42026 6.08328 Molecular weight = 366.07amu Principal moments of inertia in cm(-1) A = 0.011252 B = 0.004909 C = 0.004166 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2487.958777 B = 5702.409560 C = 6719.030640 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.023 3.977 2 O -0.423 6.423 3 C 0.034 3.966 4 C 0.032 3.968 5 N -0.706 5.706 6 C 0.158 3.842 7 C 0.551 3.449 8 O -0.308 6.308 9 O -0.300 6.300 10 S 2.664 3.336 11 O -0.920 6.920 12 O -0.857 6.857 13 C -0.645 4.645 14 C 0.033 3.967 15 C -0.087 4.087 16 C -0.089 4.089 17 C 0.393 3.607 18 F -0.290 7.290 19 F -0.614 7.614 20 F -0.562 7.562 21 F -0.583 7.583 22 F -0.594 7.594 23 C -0.053 4.053 24 H 0.036 0.964 25 H 0.086 0.914 26 H 0.082 0.918 27 H 0.104 0.896 28 H 0.147 0.853 29 H 0.227 0.773 30 H 0.174 0.826 31 H 0.229 0.771 32 H 0.341 0.659 33 H 0.234 0.766 34 H 0.219 0.781 35 H 0.122 0.878 36 H 0.144 0.856 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 16.168 32.818 43.187 56.600 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 -0.073 4.073 2 O -0.344 6.344 3 C -0.043 4.043 4 C -0.088 4.088 5 N -0.544 5.544 6 C 0.002 3.998 7 C 0.355 3.645 8 O -0.195 6.195 9 O -0.184 6.184 10 S 2.755 3.245 11 O -0.909 6.909 12 O -0.847 6.847 13 C -0.731 4.731 14 C 0.014 3.986 15 C -0.105 4.105 16 C -0.108 4.108 17 C 0.382 3.618 18 F -0.290 7.290 19 F -0.612 7.612 20 F -0.560 7.560 21 F -0.579 7.579 22 F -0.591 7.591 23 C -0.073 4.073 24 H 0.054 0.946 25 H 0.105 0.895 26 H 0.101 0.899 27 H 0.122 0.878 28 H 0.164 0.836 29 H 0.243 0.757 30 H 0.191 0.809 31 H 0.245 0.755 32 H 0.354 0.646 33 H 0.250 0.750 34 H 0.235 0.765 35 H 0.139 0.861 36 H 0.162 0.838 Dipole moment (debyes) X Y Z Total from point charges 17.800 32.539 43.381 57.074 hybrid contribution -1.461 -1.084 -3.200 3.680 sum 16.339 31.455 40.181 53.581 Atomic orbital electron populations 1.22997 0.78195 1.04437 1.01626 1.87784 1.22195 1.28445 1.95970 1.23824 0.85910 0.86388 1.08156 1.24726 0.95405 1.08046 0.80572 1.61816 1.38923 1.31253 1.22371 1.28765 0.73939 1.06632 0.90509 1.22061 0.79660 0.77597 0.85149 1.91401 1.17660 1.65112 1.45357 1.91477 1.40400 1.40646 1.45920 1.03982 0.72798 0.72829 0.74908 1.93812 1.59593 1.81058 1.56465 1.93746 1.81199 1.76019 1.33734 1.30188 1.24745 1.23332 0.94842 1.21765 0.88665 0.86888 1.01249 1.21897 1.00212 0.99062 0.89323 1.22262 1.00143 0.96142 0.92211 1.24902 0.93938 0.97187 0.45804 1.99921 1.74237 1.99997 1.54824 1.99904 1.93398 1.77163 1.90718 1.99880 1.80231 1.80438 1.95441 1.99883 1.63295 1.96932 1.97749 1.99876 1.69574 1.99112 1.90588 1.20824 0.94168 0.96410 0.95850 0.94557 0.89534 0.89920 0.87775 0.83578 0.75680 0.80883 0.75495 0.64616 0.74959 0.76476 0.86050 0.83839 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 356. 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 0.02 -0.01 10.25 113.37 1.16 1.16 16 2 O -0.42 2.23 5.86 -148.98 -0.87 1.35 16 3 C 0.03 -0.60 6.28 71.98 0.45 -0.15 16 4 C 0.03 -0.68 6.05 86.38 0.52 -0.16 16 5 N -0.71 7.14 2.22 -519.83 -1.15 5.99 16 6 C 0.16 -2.28 5.91 85.63 0.51 -1.77 16 7 C 0.55 -4.38 8.12 71.24 0.58 -3.80 16 8 O -0.31 1.39 17.32 19.06 0.33 1.72 16 9 O -0.30 0.24 18.00 19.05 0.34 0.58 16 10 S 2.66 19.99 5.50 -56.49 -0.31 19.68 16 11 O -0.92 -16.33 16.25 -128.00 -2.08 -18.41 16 12 O -0.86 -4.37 15.84 -128.00 -2.03 -6.40 16 13 C -0.64 -14.49 5.46 22.27 0.12 -14.37 16 14 C 0.03 0.52 5.94 22.27 0.13 0.65 16 15 C -0.09 -2.19 8.07 22.27 0.18 -2.01 16 16 C -0.09 -4.61 8.62 22.27 0.19 -4.42 16 17 C 0.39 26.45 4.82 22.27 0.11 26.55 16 18 F -0.29 -33.34 16.67 44.97 0.75 -32.59 16 19 F -0.61 -66.24 15.32 44.97 0.69 -65.55 16 20 F -0.56 -54.72 15.30 44.97 0.69 -54.03 16 21 F -0.58 -60.06 15.30 44.97 0.69 -59.37 16 22 F -0.59 -62.23 15.33 44.97 0.69 -61.54 16 23 C -0.05 -2.49 8.10 22.27 0.18 -2.31 16 24 H 0.04 0.16 8.14 -2.39 -0.02 0.14 16 25 H 0.09 0.30 5.72 -2.38 -0.01 0.28 16 26 H 0.08 -0.53 8.14 -2.39 -0.02 -0.55 16 27 H 0.10 -2.21 8.08 -2.39 -0.02 -2.23 16 28 H 0.15 -3.48 8.14 -2.39 -0.02 -3.50 16 29 H 0.23 -7.51 8.11 -2.39 -0.02 -7.53 16 30 H 0.17 -3.72 6.92 -2.38 -0.02 -3.73 16 31 H 0.23 -2.15 7.61 -2.39 -0.02 -2.16 16 32 H 0.34 -10.66 8.05 -2.38 -0.02 -10.68 16 33 H 0.23 0.31 6.68 -2.91 -0.02 0.29 16 34 H 0.22 2.61 7.79 -2.91 -0.02 2.58 16 35 H 0.12 7.50 7.40 -2.91 -0.02 7.48 16 36 H 0.14 7.45 6.96 -2.91 -0.02 7.43 16 Total: -1.00 -283.00 334.27 1.62 -281.38 By element: Atomic # 1 Polarization: -11.93 SS G_CDS: -0.25 Total: -12.18 kcal Atomic # 6 Polarization: -4.77 SS G_CDS: 4.13 Total: -0.63 kcal Atomic # 7 Polarization: 7.14 SS G_CDS: -1.15 Total: 5.99 kcal Atomic # 8 Polarization: -16.84 SS G_CDS: -4.31 Total: -21.15 kcal Atomic # 9 Polarization: -276.59 SS G_CDS: 3.50 Total: -273.09 kcal Atomic # 16 Polarization: 19.99 SS G_CDS: -0.31 Total: 19.68 kcal Total: -283.00 1.62 -281.38 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. REAL300007575433.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 448.511 kcal (2) G-P(sol) polarization free energy of solvation -283.001 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 165.511 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.616 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -281.385 kcal (6) G-S(sol) free energy of system = (1) + (5) 167.127 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.10 seconds