Wall clock time and date at job start Wed Jan 15 2020 12:06:45 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 N 1.46506 * 1 3 3 C 1.34771 * 119.99594 * 2 1 4 4 O 1.21283 * 120.00089 * 179.97438 * 3 2 1 5 5 C 1.50702 * 120.00335 * 0.02562 * 3 2 1 6 Xx 1.81004 * 109.47123 * 179.97438 * 5 3 2 7 6 F 5.50587 * 112.90203 * 0.02562 * 2 1 3 8 7 F 1.60996 * 90.00009 * 314.99738 * 6 5 3 9 8 F 1.60996 * 89.99991 * 134.99738 * 6 5 3 10 9 F 1.60994 * 89.99976 * 44.99744 * 6 5 3 11 10 F 1.61006 * 89.99786 * 224.99801 * 6 5 3 12 11 C 1.46501 * 120.00098 * 179.97438 * 2 1 3 13 12 C 1.55151 * 110.71907 * 305.02571 * 12 2 1 14 13 C 1.54913 * 101.58010 * 153.86596 * 13 12 2 15 14 N 1.47425 * 104.83143 * 322.98863 * 14 13 12 16 15 C 1.34773 * 125.64954 * 204.16547 * 15 14 13 17 16 O 1.21589 * 120.00147 * 179.97438 * 16 15 14 18 17 C 1.47513 * 119.99622 * 359.97201 * 16 15 14 19 18 N 1.31170 * 122.58453 * 0.29511 * 18 16 15 20 19 S 1.56196 * 108.93694 * 179.97438 * 19 18 16 21 20 N 1.69334 * 97.40201 * 0.02562 * 20 19 18 22 21 C 1.30925 * 106.29909 * 359.74976 * 21 20 19 23 22 O 1.35789 * 123.74142 * 179.97438 * 22 21 20 24 23 C 1.47025 * 108.70153 * 24.12835 * 15 14 13 25 24 H 1.09001 * 109.47060 * 90.00388 * 1 2 3 26 25 H 1.09004 * 109.47073 * 209.99877 * 1 2 3 27 26 H 1.09000 * 109.47212 * 329.99960 * 1 2 3 28 27 H 1.09000 * 109.47188 * 299.99755 * 5 3 2 29 28 H 1.08996 * 109.47042 * 59.99980 * 5 3 2 30 29 H 1.08995 * 110.63969 * 181.69118 * 12 2 1 31 30 H 1.09001 * 111.00847 * 271.93818 * 13 12 2 32 31 H 1.09000 * 111.00929 * 35.79336 * 13 12 2 33 32 H 1.09004 * 110.36803 * 81.83158 * 14 13 12 34 33 H 1.09006 * 110.36471 * 204.15075 * 14 13 12 35 34 H 1.08995 * 109.88227 * 239.52141 * 24 15 14 36 35 H 1.08999 * 109.88068 * 118.35458 * 24 15 14 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 7 1.4651 0.0000 0.0000 3 6 2.1388 1.1672 0.0000 4 8 3.3517 1.1673 0.0005 5 6 1.3853 2.4723 0.0006 6 9 3.6077 5.0719 0.0023 7 9 3.4268 3.1079 1.1393 8 9 1.6962 4.5883 -1.1369 9 9 3.4268 3.1088 -1.1375 10 9 1.6961 4.5874 1.1400 11 6 2.1976 -1.2687 0.0006 12 6 1.7507 -2.1600 1.1893 13 6 2.0639 -3.5780 0.6498 14 7 1.7325 -3.5173 -0.7855 15 6 1.4044 -4.5696 -1.5611 16 8 1.1485 -4.4012 -2.7377 17 6 1.3559 -5.9255 -0.9823 18 7 1.6168 -6.1643 0.2808 19 16 1.4714 -7.6964 0.5477 20 7 1.0451 -8.1525 -1.0263 21 6 1.0241 -7.0518 -1.7349 22 8 0.7216 -7.0122 -3.0581 23 6 1.8183 -2.1186 -1.2304 24 1 -0.3633 -0.0001 -1.0277 25 1 -0.3633 -0.8900 0.5138 26 1 -0.3634 0.8900 0.5138 27 1 0.7583 2.5303 -0.8892 28 1 0.7590 2.5298 0.8908 29 1 3.2726 -1.0916 0.0306 30 1 2.3373 -1.9434 2.0822 31 1 0.6850 -2.0435 1.3861 32 1 3.1200 -3.8110 0.7858 33 1 1.4431 -4.3204 1.1514 34 1 0.8542 -1.7944 -1.6220 35 1 2.5850 -2.0205 -1.9990 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300031684976.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 12:06:45 Heat of formation + Delta-G solvation = 256.193343 kcal Electronic energy + Delta-G solvation = -33354.224735 eV Core-core repulsion = 27523.766010 eV Total energy + Delta-G solvation = -5830.458725 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 13.37 seconds Orbital eigenvalues (eV) -44.27176 -44.02503 -44.01572 -43.84858 -43.32635 -41.90597 -41.18983 -39.71900 -38.47710 -36.54672 -34.80501 -32.78554 -32.13380 -30.81017 -29.57029 -28.19771 -27.16222 -24.49575 -22.65255 -21.77043 -20.40437 -20.30829 -19.65184 -19.03888 -18.08170 -17.66603 -17.52467 -16.82731 -16.74195 -15.94055 -15.39306 -15.27683 -15.16935 -14.97926 -14.92701 -14.65390 -14.64322 -14.38312 -14.18681 -14.14372 -14.02654 -13.89508 -13.82451 -13.70226 -13.63382 -13.52290 -13.45467 -13.36366 -13.32192 -13.16921 -12.86065 -12.71896 -12.58517 -12.18626 -12.10113 -11.79532 -11.71043 -11.42148 -11.21910 -11.18223 -11.02973 -10.56887 -10.06902 -9.88563 -9.77155 -8.56454 -5.04921 -4.60211 -2.86475 -0.43691 0.74782 0.88818 1.00860 1.31236 1.53368 1.93291 2.46113 2.47833 2.98492 3.10177 3.32937 3.42446 3.83160 3.89979 3.99880 4.01867 4.09517 4.26652 4.51440 4.61211 4.62912 4.69265 4.85653 4.87780 4.94621 4.99927 5.19782 5.42019 5.78930 6.14740 6.39222 6.47429 7.08609 7.13991 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.025988 B = 0.002245 C = 0.002176 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1077.152336 B =12466.747136 C =12863.868425 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.026 3.974 2 N -0.580 5.580 3 C 0.461 3.539 4 O -0.507 6.507 5 C 0.371 3.629 6 F -0.224 7.224 7 F -0.129 7.129 8 F -0.182 7.182 9 F -0.138 7.138 10 F -0.177 7.177 11 C 0.146 3.854 12 C -0.122 4.122 13 C 0.098 3.902 14 N -0.605 5.605 15 C 0.614 3.386 16 O -0.557 6.557 17 C -0.080 4.080 18 N -0.458 5.458 19 S 0.508 5.492 20 N -0.644 5.644 21 C 0.355 3.645 22 O -0.733 6.733 23 C 0.097 3.903 24 H 0.089 0.911 25 H 0.100 0.900 26 H 0.130 0.870 27 H 0.242 0.758 28 H 0.250 0.750 29 H 0.113 0.887 30 H 0.117 0.883 31 H 0.109 0.891 32 H 0.069 0.931 33 H 0.098 0.902 34 H 0.086 0.914 35 H 0.056 0.944 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.039 19.320 16.021 25.815 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 -0.113 4.113 2 N -0.314 5.314 3 C 0.245 3.755 4 O -0.380 6.380 5 C 0.328 3.672 6 F -0.224 7.224 7 F -0.127 7.127 8 F -0.181 7.181 9 F -0.136 7.136 10 F -0.176 7.176 11 C 0.042 3.958 12 C -0.161 4.161 13 C -0.025 4.025 14 N -0.340 5.340 15 C 0.399 3.601 16 O -0.434 6.434 17 C -0.268 4.268 18 N -0.307 5.307 19 S 0.549 5.451 20 N -0.517 5.517 21 C 0.139 3.861 22 O -0.646 6.646 23 C -0.026 4.026 24 H 0.108 0.892 25 H 0.119 0.881 26 H 0.148 0.852 27 H 0.258 0.742 28 H 0.266 0.734 29 H 0.131 0.869 30 H 0.135 0.865 31 H 0.128 0.872 32 H 0.087 0.913 33 H 0.116 0.884 34 H 0.104 0.896 35 H 0.075 0.925 Dipole moment (debyes) X Y Z Total from point charges -5.462 18.187 16.385 25.082 hybrid contribution 0.601 0.902 -1.967 2.246 sum -4.862 19.089 14.418 24.411 Atomic orbital electron populations 1.22818 0.75046 1.07655 1.05786 1.47654 1.08965 1.02284 1.72537 1.20601 0.89430 0.85531 0.79929 1.91103 1.14266 1.86138 1.46457 1.32976 0.61621 0.55490 1.17076 2.00000 1.99982 1.99969 1.22482 1.99909 1.97730 1.91905 1.23203 1.99920 1.89764 1.97903 1.30503 1.99912 1.97660 1.92716 1.23323 1.99918 1.89162 1.97907 1.30571 1.22024 0.98478 0.81366 0.93917 1.23238 1.04876 0.90548 0.97433 1.22736 1.01830 0.99274 0.78678 1.48070 1.68117 1.05869 1.11980 1.16620 0.77000 0.82092 0.84420 1.90786 1.50721 1.84582 1.17302 1.22409 1.16324 0.98215 0.89863 1.72250 1.17441 1.22459 1.18589 1.81053 1.55256 0.93454 1.15375 1.77087 1.42165 1.27684 1.04757 1.21163 0.86113 0.86235 0.92610 1.93851 1.69870 1.92044 1.08806 1.22285 1.02747 0.80044 0.97539 0.89203 0.88127 0.85208 0.74199 0.73373 0.86862 0.86494 0.87248 0.91272 0.88430 0.89630 0.92511 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 287. 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 0.03 -0.13 9.13 127.77 1.17 1.03 16 2 N -0.58 -2.54 2.88 -815.96 -2.35 -4.89 16 3 C 0.46 3.57 7.00 87.66 0.61 4.19 16 4 O -0.51 -10.55 11.83 -3.04 -0.04 -10.59 16 5 C 0.37 -0.16 4.02 71.24 0.29 0.13 16 6 F -0.22 -7.94 16.66 44.97 0.75 -7.19 16 7 F -0.13 -3.31 13.71 44.97 0.62 -2.69 16 8 F -0.18 -3.77 15.88 44.97 0.71 -3.06 16 9 F -0.14 -3.79 13.71 44.97 0.62 -3.17 16 10 F -0.18 -3.40 15.87 44.97 0.71 -2.69 16 11 C 0.15 1.87 3.36 46.18 0.16 2.02 16 12 C -0.12 -1.25 6.61 31.99 0.21 -1.04 16 13 C 0.10 2.14 6.04 86.86 0.52 2.66 16 14 N -0.60 -18.88 3.33 -815.56 -2.71 -21.59 16 15 C 0.61 28.66 7.84 86.69 0.68 29.34 16 16 O -0.56 -31.42 16.05 13.49 0.22 -31.20 16 17 C -0.08 -4.01 6.62 41.98 0.28 -3.74 16 18 N -0.46 -18.16 8.03 -77.90 -0.63 -18.78 16 19 S 0.51 19.68 24.20 -56.49 -1.37 18.31 16 20 N -0.64 -35.67 12.18 -177.23 -2.16 -37.83 16 21 C 0.35 22.00 8.19 85.12 0.70 22.70 16 22 O -0.73 -54.91 17.64 -73.70 -1.30 -56.21 16 23 C 0.10 2.16 6.50 86.73 0.56 2.73 16 24 H 0.09 -0.48 7.89 -2.39 -0.02 -0.49 16 25 H 0.10 -0.32 6.08 -2.38 -0.01 -0.33 16 26 H 0.13 -2.10 6.44 -2.39 -0.02 -2.12 16 27 H 0.24 -2.82 7.61 -2.39 -0.02 -2.83 16 28 H 0.25 -3.48 6.91 -2.39 -0.02 -3.49 16 29 H 0.11 1.88 6.99 -2.39 -0.02 1.86 16 30 H 0.12 0.77 8.14 -2.39 -0.02 0.75 16 31 H 0.11 0.62 6.09 -2.39 -0.01 0.60 16 32 H 0.07 1.55 8.14 -2.39 -0.02 1.53 16 33 H 0.10 2.38 6.02 -2.38 -0.01 2.36 16 34 H 0.09 1.69 6.94 -2.39 -0.02 1.67 16 35 H 0.06 1.51 8.14 -2.39 -0.02 1.49 16 Total: -1.00 -118.62 322.67 -1.95 -120.58 By element: Atomic # 1 Polarization: 1.19 SS G_CDS: -0.20 Total: 0.98 kcal Atomic # 6 Polarization: 54.85 SS G_CDS: 5.18 Total: 60.03 kcal Atomic # 7 Polarization: -75.25 SS G_CDS: -7.85 Total: -83.09 kcal Atomic # 8 Polarization: -96.88 SS G_CDS: -1.12 Total: -98.00 kcal Atomic # 9 Polarization: -22.21 SS G_CDS: 3.41 Total: -18.80 kcal Atomic # 16 Polarization: 19.68 SS G_CDS: -1.37 Total: 18.31 kcal Total: -118.62 -1.95 -120.58 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. REAL300031684976.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 376.771 kcal (2) G-P(sol) polarization free energy of solvation -118.625 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 258.146 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.952 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -120.577 kcal (6) G-S(sol) free energy of system = (1) + (5) 256.193 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.37 seconds