Wall clock time and date at job start Wed Jan 15 2020 15:06:03 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.50692 * 120.00026 * 2 1 4 Xx 1.80997 * 109.47461 * 359.97438 * 3 2 1 5 4 F 4.17172 * 69.38434 * 359.97438 * 2 1 3 6 5 F 1.60998 * 90.00073 * 134.99860 * 4 3 2 7 6 F 1.61003 * 89.99649 * 314.99982 * 4 3 2 8 7 F 1.61001 * 90.00098 * 225.00007 * 4 3 2 9 8 F 1.61001 * 89.99902 * 45.00007 * 4 3 2 10 9 N 1.34775 * 119.99794 * 179.72214 * 2 1 3 11 10 C 1.46505 * 120.00307 * 0.02562 * 10 2 1 12 11 H 1.09004 * 109.49615 * 325.00067 * 11 10 2 13 12 C 1.53038 * 109.49825 * 204.93640 * 11 10 2 14 13 C 1.53043 * 109.53305 * 178.68381 * 13 11 10 15 14 C 1.53191 * 109.31442 * 61.36757 * 14 13 11 16 15 N 1.46928 * 108.77578 * 305.35825 * 15 14 13 17 16 C 1.34774 * 120.63523 * 233.61261 * 16 15 14 18 17 O 1.21593 * 119.99850 * 171.49076 * 17 16 15 19 18 C 1.47506 * 119.99686 * 351.49803 * 17 16 15 20 19 N 1.31171 * 122.58442 * 353.30795 * 19 17 16 21 20 S 1.56189 * 108.93961 * 179.97438 * 20 19 17 22 21 N 1.69337 * 97.40077 * 0.02562 * 21 20 19 23 22 C 1.30924 * 106.29768 * 359.74785 * 22 21 20 24 23 O 1.35792 * 123.73924 * 180.02562 * 23 22 21 25 24 C 1.46939 * 118.76035 * 53.59162 * 16 15 14 26 25 H 1.09000 * 109.47009 * 119.99918 * 3 2 1 27 26 H 1.09008 * 109.47011 * 239.99505 * 3 2 1 28 27 H 0.97001 * 120.00024 * 180.02562 * 10 2 1 29 28 H 1.08993 * 109.46038 * 298.69985 * 13 11 10 30 29 H 1.08989 * 109.46278 * 58.66689 * 13 11 10 31 30 H 1.09005 * 109.49397 * 181.31504 * 14 13 11 32 31 H 1.08999 * 109.50020 * 301.40885 * 14 13 11 33 32 H 1.08997 * 109.59129 * 65.14599 * 15 14 13 34 33 H 1.09003 * 109.58678 * 185.57825 * 15 14 13 35 34 H 1.08996 * 109.58402 * 186.60635 * 25 16 15 36 35 H 1.08993 * 109.58754 * 66.17809 * 25 16 15 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3050 0.0000 4 9 -0.2560 3.9046 -0.0017 5 9 1.6551 3.4208 1.1379 6 9 -0.0746 1.9407 -1.1394 7 9 1.6560 3.4203 -1.1390 8 9 -0.0756 1.9413 1.1375 9 7 1.8867 -1.1672 0.0057 10 6 1.1542 -2.4360 0.0112 11 1 0.2431 -2.3275 0.5998 12 6 2.0314 -3.5296 0.6249 13 6 1.2551 -4.8480 0.6612 14 6 0.8944 -5.2631 -0.7686 15 7 0.1749 -4.1570 -1.4149 16 6 -1.0283 -4.3614 -1.9867 17 8 -1.6830 -3.4153 -2.3801 18 6 -1.5509 -5.7328 -2.1349 19 7 -0.8378 -6.7955 -1.8473 20 16 -1.6969 -8.0712 -2.1187 21 7 -3.0989 -7.2818 -2.6467 22 6 -2.8430 -5.9992 -2.5868 23 8 -3.7343 -5.0353 -2.9337 24 6 0.7915 -2.8232 -1.4259 25 1 2.5930 1.3628 0.8900 26 1 2.5931 1.3627 -0.8900 27 1 2.8567 -1.1672 0.0060 28 1 2.9310 -3.6543 0.0222 29 1 2.3107 -3.2446 1.6391 30 1 1.8721 -5.6209 1.1196 31 1 0.3429 -4.7172 1.2432 32 1 1.8049 -5.4821 -1.3264 33 1 0.2576 -6.1474 -0.7427 34 1 0.0870 -2.0984 -1.8338 35 1 1.6938 -2.8428 -2.0370 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300032929093.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 15:06:03 Heat of formation + Delta-G solvation = 295.552932 kcal Electronic energy + Delta-G solvation = -33667.685719 eV Core-core repulsion = 27838.933754 eV Total energy + Delta-G solvation = -5828.751965 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 16.69 seconds Orbital eigenvalues (eV) -43.53071 -43.43708 -42.71690 -42.59205 -42.12876 -40.90406 -39.82877 -38.12514 -36.93025 -35.19287 -32.94939 -32.12345 -31.39286 -30.01601 -28.90668 -26.38343 -24.33662 -23.40286 -21.52920 -21.25804 -19.87731 -18.45704 -18.20113 -17.88069 -16.99490 -16.80554 -15.99854 -15.53383 -15.22791 -15.02004 -14.54762 -14.29846 -14.15713 -14.01316 -13.81935 -13.78790 -13.64873 -13.48193 -13.17583 -13.04750 -12.95053 -12.89990 -12.73435 -12.58222 -12.52402 -12.29934 -12.04758 -11.97404 -11.89770 -11.71722 -11.28827 -11.21168 -11.09132 -10.91723 -10.88785 -10.70315 -10.41268 -10.06111 -10.00844 -9.92130 -9.09541 -8.96093 -8.47769 -8.33402 -7.45677 -6.38658 -3.94393 -3.72297 -2.32321 1.43775 1.45999 1.72510 2.60196 3.15092 3.31388 3.35962 3.44324 3.51176 3.54937 4.27058 4.46164 4.61425 4.69160 4.87125 5.03798 5.26180 5.32676 5.39476 5.51499 5.61005 5.69610 5.70052 5.94125 6.00487 6.13443 6.37022 6.41575 6.61153 6.95420 7.10444 7.72998 8.45589 8.85020 9.41879 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.018241 B = 0.002668 C = 0.002428 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1534.634884 B =10491.013933 C =11528.059689 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.439 6.439 2 C 0.460 3.540 3 C 0.356 3.644 4 F 0.004 6.996 5 F -0.301 7.301 6 F -0.177 7.177 7 F -0.207 7.207 8 F -0.073 7.073 9 N -0.702 5.702 10 C 0.134 3.866 11 H 0.104 0.896 12 C -0.123 4.123 13 C -0.131 4.131 14 C 0.081 3.919 15 N -0.610 5.610 16 C 0.605 3.395 17 O -0.494 6.494 18 C -0.046 4.046 19 N -0.492 5.492 20 S 0.379 5.621 21 N -0.592 5.592 22 C 0.384 3.616 23 O -0.655 6.655 24 C 0.104 3.896 25 H 0.182 0.818 26 H 0.175 0.825 27 H 0.407 0.593 28 H 0.073 0.927 29 H 0.073 0.927 30 H 0.082 0.918 31 H 0.069 0.931 32 H 0.060 0.940 33 H 0.146 0.854 34 H 0.099 0.901 35 H 0.066 0.934 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 23.783 5.357 10.242 26.443 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 -0.309 6.309 2 C 0.241 3.759 3 C 0.307 3.693 4 F 0.004 6.996 5 F -0.298 7.298 6 F -0.174 7.174 7 F -0.205 7.205 8 F -0.072 7.072 9 N -0.357 5.357 10 C 0.031 3.969 11 H 0.122 0.878 12 C -0.161 4.161 13 C -0.170 4.170 14 C -0.044 4.044 15 N -0.348 5.348 16 C 0.389 3.611 17 O -0.364 6.364 18 C -0.238 4.238 19 N -0.338 5.338 20 S 0.421 5.579 21 N -0.468 5.468 22 C 0.166 3.834 23 O -0.562 6.562 24 C -0.021 4.021 25 H 0.199 0.801 26 H 0.192 0.808 27 H 0.243 0.757 28 H 0.092 0.908 29 H 0.091 0.909 30 H 0.100 0.900 31 H 0.088 0.912 32 H 0.079 0.921 33 H 0.163 0.837 34 H 0.118 0.882 35 H 0.084 0.916 Dipole moment (debyes) X Y Z Total from point charges 22.374 4.323 9.992 24.882 hybrid contribution 0.184 2.231 -0.069 2.239 sum 22.558 6.554 9.923 25.501 Atomic orbital electron populations 1.91138 1.12156 1.84619 1.42999 1.20389 0.90229 0.84820 0.80479 1.30908 0.69730 0.58575 1.10076 1.99969 1.24083 1.87471 1.88096 1.99926 1.60198 1.71957 1.97755 1.99919 1.95743 1.99544 1.22178 1.99916 1.46196 1.87665 1.86744 1.99948 1.81806 1.73486 1.51978 1.45728 1.10596 1.03680 1.75706 1.21730 0.96539 0.79920 0.98733 0.87796 1.21843 0.98502 0.94652 1.01154 1.21956 1.00636 0.95860 0.98574 1.22727 0.98649 0.92413 0.90628 1.47795 1.19733 1.08665 1.58578 1.17177 0.79545 0.86853 0.77549 1.90844 1.56052 1.41701 1.47802 1.22861 0.96395 0.92196 1.12365 1.72150 1.35422 1.05748 1.20476 1.81600 1.01909 1.18690 1.55677 1.77578 1.17809 1.09694 1.41729 1.20834 0.88868 0.88446 0.85223 1.93966 1.51730 1.44636 1.65880 1.21790 0.99001 0.86548 0.94713 0.80083 0.80757 0.75747 0.90828 0.90857 0.89950 0.91185 0.92140 0.83728 0.88223 0.91558 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 361. 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 -0.44 -6.27 12.13 5.55 0.07 -6.20 16 2 C 0.46 3.36 7.12 -10.99 -0.08 3.28 16 3 C 0.36 1.35 5.47 36.00 0.20 1.55 16 4 F 0.00 0.06 16.66 2.25 0.04 0.10 16 5 F -0.30 -4.05 15.88 2.25 0.04 -4.01 16 6 F -0.18 -2.92 13.71 2.25 0.03 -2.89 16 7 F -0.21 -2.76 15.87 2.25 0.04 -2.72 16 8 F -0.07 -1.09 13.71 2.25 0.03 -1.05 16 9 N -0.70 -3.04 5.08 -53.68 -0.27 -3.32 16 10 C 0.13 1.19 2.60 -67.81 -0.18 1.02 16 11 H 0.10 1.27 7.58 -51.93 -0.39 0.88 16 12 C -0.12 -0.76 5.36 -26.69 -0.14 -0.90 16 13 C -0.13 -1.21 6.08 -26.61 -0.16 -1.37 16 14 C 0.08 1.07 5.97 -3.71 -0.02 1.05 16 15 N -0.61 -10.37 2.97 -174.00 -0.52 -10.88 16 16 C 0.60 14.50 7.65 -12.48 -0.10 14.40 16 17 O -0.49 -14.03 15.18 -12.78 -0.19 -14.22 16 18 C -0.05 -1.19 6.50 -83.92 -0.55 -1.73 16 19 N -0.49 -10.45 7.48 24.02 0.18 -10.27 16 20 S 0.38 8.00 24.20 -107.50 -2.60 5.40 16 21 N -0.59 -16.73 12.18 28.49 0.35 -16.39 16 22 C 0.38 11.85 8.18 -17.49 -0.14 11.71 16 23 O -0.66 -23.94 17.66 -37.15 -0.66 -24.60 16 24 C 0.10 1.37 6.02 -3.70 -0.02 1.34 16 25 H 0.18 -0.30 7.65 -51.93 -0.40 -0.70 16 26 H 0.18 -0.19 7.65 -51.92 -0.40 -0.59 16 27 H 0.41 -0.37 8.60 -40.82 -0.35 -0.72 16 28 H 0.07 0.31 8.14 -51.93 -0.42 -0.11 16 29 H 0.07 0.32 8.14 -51.94 -0.42 -0.11 16 30 H 0.08 0.58 8.14 -51.93 -0.42 0.16 16 31 H 0.07 0.76 8.14 -51.93 -0.42 0.34 16 32 H 0.06 0.69 8.14 -51.93 -0.42 0.27 16 33 H 0.15 2.34 4.10 -74.11 -0.30 2.03 16 34 H 0.10 1.69 7.00 -51.93 -0.36 1.33 16 35 H 0.07 0.68 8.14 -51.93 -0.42 0.25 16 LS Contribution 325.10 15.07 4.90 4.90 Total: -1.00 -48.26 325.10 -4.51 -52.78 By element: Atomic # 1 Polarization: 7.78 SS G_CDS: -4.74 Total: 3.03 kcal Atomic # 6 Polarization: 31.54 SS G_CDS: -1.19 Total: 30.34 kcal Atomic # 7 Polarization: -40.59 SS G_CDS: -0.26 Total: -40.85 kcal Atomic # 8 Polarization: -44.23 SS G_CDS: -0.78 Total: -45.02 kcal Atomic # 9 Polarization: -10.75 SS G_CDS: 0.17 Total: -10.58 kcal Atomic # 16 Polarization: 8.00 SS G_CDS: -2.60 Total: 5.40 kcal Total LS contribution 4.90 Total: 4.90 kcal Total: -48.26 -4.51 -52.78 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. REAL300032929093.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 348.330 kcal (2) G-P(sol) polarization free energy of solvation -48.264 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 300.066 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.513 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.777 kcal (6) G-S(sol) free energy of system = (1) + (5) 295.553 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.69 seconds