Wall clock time and date at job start Thu Jan 16 2020 19:33:27 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 1.21285 * 1 3 3 C 1.50706 * 119.99543 * 2 1 4 Xx 1.81004 * 109.47083 * 359.97438 * 3 2 1 5 4 F 4.17186 * 69.37994 * 359.97438 * 2 1 3 6 5 F 1.61004 * 89.99862 * 314.99955 * 4 3 2 7 6 F 1.61002 * 89.99865 * 135.00168 * 4 3 2 8 7 F 1.60995 * 90.00204 * 45.00189 * 4 3 2 9 8 F 1.61002 * 90.00023 * 225.00285 * 4 3 2 10 9 N 1.34772 * 120.00336 * 179.72317 * 2 1 3 11 10 C 1.46493 * 119.99930 * 359.97438 * 10 2 1 12 11 C 1.53001 * 109.47105 * 174.96875 * 11 10 2 13 12 H 1.09001 * 109.87223 * 54.96181 * 12 11 10 14 13 C 1.54323 * 109.88553 * 293.94730 * 12 11 10 15 14 C 1.55156 * 102.93949 * 218.38679 * 14 12 11 16 15 C 1.54907 * 101.58449 * 35.50281 * 15 14 12 17 16 N 1.47022 * 109.88653 * 175.97242 * 12 11 10 18 17 C 1.34775 * 125.82441 * 298.41280 * 17 12 11 19 18 O 1.21593 * 120.00131 * 4.60196 * 18 17 12 20 19 C 1.47509 * 120.00004 * 184.60251 * 18 17 12 21 20 N 1.31170 * 122.58254 * 0.28837 * 20 18 17 22 21 S 1.56191 * 108.93831 * 179.97438 * 21 20 18 23 22 N 1.69338 * 97.40262 * 0.02562 * 22 21 20 24 23 C 1.30927 * 106.29666 * 359.75109 * 23 22 21 25 24 O 1.35788 * 123.74180 * 180.02562 * 24 23 22 26 25 H 1.08996 * 109.46970 * 119.99509 * 3 2 1 27 26 H 1.09000 * 109.47005 * 239.99864 * 3 2 1 28 27 H 0.97005 * 119.99899 * 180.02562 * 10 2 1 29 28 H 1.08993 * 109.47857 * 294.97515 * 11 10 2 30 29 H 1.09008 * 109.46931 * 54.97743 * 11 10 2 31 30 H 1.08997 * 110.71645 * 336.74793 * 14 12 11 32 31 H 1.08997 * 110.71838 * 100.02543 * 14 12 11 33 32 H 1.09006 * 111.00282 * 153.57606 * 15 14 12 34 33 H 1.09003 * 111.00721 * 277.42246 * 15 14 12 35 34 H 1.09004 * 110.37154 * 81.82527 * 16 15 14 36 35 H 1.09002 * 110.36740 * 204.15334 * 16 15 14 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 1.2129 0.0000 0.0000 3 6 1.9663 1.3052 0.0000 4 9 -0.2563 3.9046 -0.0017 5 9 -0.0749 1.9407 -1.1394 6 9 1.6548 3.4210 1.1378 7 9 -0.0757 1.9414 1.1375 8 9 1.6556 3.4205 -1.1391 9 7 1.8868 -1.1671 0.0056 10 6 1.1544 -2.4358 0.0123 11 6 2.1438 -3.5965 -0.1087 12 1 2.8942 -3.5274 0.6789 13 6 2.8291 -3.5602 -1.4910 14 6 2.9277 -5.0616 -1.8694 15 6 1.6137 -5.6207 -1.2691 16 7 1.4280 -4.8766 -0.0062 17 6 0.7192 -5.3010 1.0586 18 8 0.5618 -4.5677 2.0157 19 6 0.1343 -6.6552 1.0630 20 7 0.2770 -7.4896 0.0610 21 16 -0.4653 -8.8212 0.4006 22 7 -1.0366 -8.3689 1.9292 23 6 -0.6088 -7.1487 2.1350 24 8 -0.8668 -6.4394 3.2638 25 1 2.5928 1.3630 0.8900 26 1 2.5929 1.3630 -0.8900 27 1 2.8568 -1.1670 0.0060 28 1 0.5973 -2.5289 0.9445 29 1 0.4616 -2.4598 -0.8289 30 1 2.2149 -3.0203 -2.2117 31 1 3.8213 -3.1149 -1.4179 32 1 2.9490 -5.1912 -2.9515 33 1 3.7979 -5.5254 -1.4048 34 1 0.7790 -5.4367 -1.9455 35 1 1.7122 -6.6875 -1.0681 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300033275832.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 19:33:27 Heat of formation + Delta-G solvation = 238.960891 kcal Electronic energy + Delta-G solvation = -33221.092532 eV Core-core repulsion = 27389.886552 eV Total energy + Delta-G solvation = -5831.205980 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 38.10 seconds Orbital eigenvalues (eV) -44.28049 -44.04964 -44.03640 -43.88455 -43.34637 -41.75713 -41.05935 -39.87503 -38.33788 -36.25562 -34.85862 -32.78323 -32.24446 -32.01294 -29.92113 -27.49062 -26.13677 -23.94998 -22.55751 -22.04060 -21.19513 -20.19918 -19.67825 -18.82985 -17.96828 -17.78139 -17.41432 -16.82553 -16.60989 -15.96929 -15.59517 -15.29641 -15.22812 -14.99994 -14.95930 -14.86316 -14.63376 -14.39239 -14.26974 -14.14840 -14.01139 -13.92978 -13.80607 -13.70478 -13.66719 -13.45358 -13.41726 -13.37838 -13.31719 -13.01394 -12.61245 -12.50942 -12.12496 -12.02344 -11.84648 -11.73647 -11.59936 -11.52894 -11.24446 -11.09982 -11.01721 -10.58974 -10.47386 -9.90807 -9.75784 -8.58337 -5.07236 -4.62559 -2.83291 -0.45078 0.74050 0.95828 1.10225 1.30121 1.53251 1.96913 2.45557 2.92994 3.07800 3.20937 3.44865 3.54235 3.81754 3.86154 4.03582 4.09765 4.32026 4.43049 4.60496 4.62221 4.78882 4.85396 5.00380 5.05737 5.08288 5.19705 5.41744 5.54814 5.98652 6.16188 6.39836 6.74704 7.07330 7.15655 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.017847 B = 0.002452 C = 0.002272 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1568.491576 B =11415.617536 C =12320.842385 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.518 6.518 2 C 0.451 3.549 3 C 0.379 3.621 4 F -0.226 7.226 5 F -0.133 7.133 6 F -0.179 7.179 7 F -0.141 7.141 8 F -0.172 7.172 9 N -0.677 5.677 10 C 0.119 3.881 11 C 0.124 3.876 12 H 0.094 0.906 13 C -0.114 4.114 14 C -0.120 4.120 15 C 0.086 3.914 16 N -0.602 5.602 17 C 0.612 3.388 18 O -0.550 6.550 19 C -0.082 4.082 20 N -0.457 5.457 21 S 0.502 5.498 22 N -0.645 5.645 23 C 0.354 3.646 24 O -0.733 6.733 25 H 0.247 0.753 26 H 0.260 0.740 27 H 0.435 0.565 28 H 0.040 0.960 29 H 0.070 0.930 30 H 0.093 0.907 31 H 0.133 0.867 32 H 0.113 0.887 33 H 0.083 0.917 34 H 0.064 0.936 35 H 0.089 0.911 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 21.881 9.493 -17.906 29.825 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 -0.392 6.392 2 C 0.234 3.766 3 C 0.336 3.664 4 F -0.226 7.226 5 F -0.131 7.131 6 F -0.178 7.178 7 F -0.140 7.140 8 F -0.171 7.171 9 N -0.335 5.335 10 C -0.006 4.006 11 C 0.021 3.979 12 H 0.112 0.888 13 C -0.151 4.151 14 C -0.158 4.158 15 C -0.036 4.036 16 N -0.338 5.338 17 C 0.396 3.604 18 O -0.427 6.427 19 C -0.270 4.270 20 N -0.306 5.306 21 S 0.543 5.457 22 N -0.518 5.518 23 C 0.138 3.862 24 O -0.645 6.645 25 H 0.263 0.737 26 H 0.276 0.724 27 H 0.276 0.724 28 H 0.059 0.941 29 H 0.089 0.911 30 H 0.112 0.888 31 H 0.151 0.849 32 H 0.131 0.869 33 H 0.102 0.898 34 H 0.083 0.917 35 H 0.107 0.893 Dipole moment (debyes) X Y Z Total from point charges 20.523 8.367 -17.817 28.437 hybrid contribution -0.901 1.610 1.531 2.398 sum 19.622 9.978 -16.286 27.383 Atomic orbital electron populations 1.91143 1.15122 1.86694 1.46197 1.20857 0.89683 0.86114 0.79959 1.32774 0.61332 0.54331 1.17946 2.00000 1.99987 1.99959 1.22637 1.99909 1.97733 1.92669 1.22825 1.99919 1.89385 1.97874 1.30616 1.99913 1.97700 1.91607 1.24760 1.99917 1.89670 1.97951 1.29577 1.45099 1.11751 1.01969 1.74687 1.21663 0.95350 0.81528 1.02051 1.22049 0.92726 0.80886 1.02263 0.88833 1.22894 1.02946 0.97561 0.91695 1.22815 0.95128 0.95150 1.02697 1.22945 0.99354 0.98311 0.83004 1.48307 1.50663 1.19770 1.15019 1.16662 0.77944 0.83777 0.82001 1.90783 1.60028 1.55580 1.36264 1.22523 1.11499 0.99000 0.94000 1.72303 1.21196 1.08219 1.28886 1.81040 1.37137 1.17163 1.10397 1.77082 1.39178 1.19058 1.16460 1.21183 0.86330 0.87040 0.91620 1.93851 1.75869 1.64892 1.29937 0.73683 0.72430 0.72410 0.94138 0.91134 0.88844 0.84857 0.86899 0.89839 0.91720 0.89273 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 820. 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 -0.52 -14.93 12.46 -3.05 -0.04 -14.96 16 2 C 0.45 5.50 7.15 87.66 0.63 6.13 16 3 C 0.38 0.43 5.47 71.24 0.39 0.82 16 4 F -0.23 -8.73 16.66 44.97 0.75 -7.98 16 5 F -0.13 -3.97 13.71 44.97 0.62 -3.35 16 6 F -0.18 -4.11 15.88 44.97 0.71 -3.40 16 7 F -0.14 -4.64 13.71 44.97 0.62 -4.02 16 8 F -0.17 -3.61 15.87 44.97 0.71 -2.90 16 9 N -0.68 -4.92 5.35 -463.07 -2.48 -7.40 16 10 C 0.12 2.51 5.06 86.38 0.44 2.95 16 11 C 0.12 2.24 2.96 45.34 0.13 2.37 16 12 H 0.09 1.52 8.14 -2.39 -0.02 1.50 16 13 C -0.11 -0.66 6.17 31.78 0.20 -0.46 16 14 C -0.12 -1.19 7.08 31.99 0.23 -0.96 16 15 C 0.09 1.95 6.22 86.79 0.54 2.49 16 16 N -0.60 -18.52 3.07 -790.98 -2.43 -20.95 16 17 C 0.61 28.76 7.66 86.69 0.66 29.42 16 18 O -0.55 -30.74 14.55 13.48 0.20 -30.54 16 19 C -0.08 -4.23 6.62 41.98 0.28 -3.95 16 20 N -0.46 -18.93 7.96 -77.91 -0.62 -19.55 16 21 S 0.50 20.32 24.20 -56.49 -1.37 18.95 16 22 N -0.64 -36.85 12.18 -177.22 -2.16 -39.01 16 23 C 0.35 22.55 8.19 85.12 0.70 23.25 16 24 O -0.73 -56.05 17.64 -73.69 -1.30 -57.35 16 25 H 0.25 -2.74 7.65 -2.39 -0.02 -2.76 16 26 H 0.26 -3.62 7.65 -2.39 -0.02 -3.64 16 27 H 0.43 -2.44 8.38 -92.70 -0.78 -3.22 16 28 H 0.04 1.39 6.60 -2.39 -0.02 1.37 16 29 H 0.07 1.66 8.04 -2.38 -0.02 1.65 16 30 H 0.09 0.40 7.79 -2.39 -0.02 0.39 16 31 H 0.13 -0.43 8.14 -2.39 -0.02 -0.45 16 32 H 0.11 0.58 8.14 -2.38 -0.02 0.56 16 33 H 0.08 0.78 8.14 -2.39 -0.02 0.76 16 34 H 0.06 1.46 8.14 -2.39 -0.02 1.44 16 35 H 0.09 2.40 5.73 -2.39 -0.01 2.39 16 Total: -1.00 -126.85 328.38 -3.57 -130.42 By element: Atomic # 1 Polarization: 0.96 SS G_CDS: -0.98 Total: -0.02 kcal Atomic # 6 Polarization: 57.87 SS G_CDS: 4.19 Total: 62.06 kcal Atomic # 7 Polarization: -79.23 SS G_CDS: -7.69 Total: -86.91 kcal Atomic # 8 Polarization: -101.71 SS G_CDS: -1.14 Total: -102.85 kcal Atomic # 9 Polarization: -25.06 SS G_CDS: 3.41 Total: -21.65 kcal Atomic # 16 Polarization: 20.32 SS G_CDS: -1.37 Total: 18.95 kcal Total: -126.85 -3.57 -130.42 kcal The number of atoms in the molecule is 35 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. REAL300033275832.mol2 36 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 369.384 kcal (2) G-P(sol) polarization free energy of solvation -126.850 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 242.534 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.573 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -130.423 kcal (6) G-S(sol) free energy of system = (1) + (5) 238.961 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 38.10 seconds