Wall clock time and date at job start Mon Jan 13 2020 22:29:40 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 C 2 2 C 1.53006 * 1 3 3 C 1.52999 * 109.46623 * 2 1 4 4 C 1.53006 * 109.46997 * 179.97438 * 3 2 1 5 5 C 1.53001 * 109.47370 * 175.00241 * 4 3 2 6 6 N 1.46498 * 109.47124 * 184.99739 * 5 4 3 7 7 S 1.65594 * 119.99961 * 164.99774 * 6 5 4 8 8 O 1.42097 * 106.40187 * 178.54330 * 7 6 5 9 9 O 1.42106 * 106.40337 * 311.46543 * 7 6 5 10 10 C 1.76200 * 107.21883 * 65.00256 * 7 6 5 11 11 C 1.38232 * 119.99879 * 270.27551 * 10 7 6 12 12 C 1.38237 * 119.99861 * 179.97438 * 11 10 7 13 13 C 1.38231 * 120.00240 * 359.97438 * 12 11 10 14 Xx 1.80994 * 120.00163 * 179.97438 * 13 12 11 15 14 F 9.79244 * 118.53037 * 213.37770 * 4 1 2 16 15 F 1.60998 * 90.00154 * 135.00041 * 14 13 12 17 16 F 1.61005 * 90.00101 * 314.99961 * 14 13 12 18 17 F 1.61000 * 90.00259 * 224.99989 * 14 13 12 19 18 F 1.60998 * 90.00239 * 45.00014 * 14 13 12 20 19 C 1.38231 * 119.99600 * 359.95563 * 13 12 11 21 20 C 1.38231 * 120.00457 * 359.85899 * 20 13 12 22 21 C 1.50703 * 109.46993 * 295.00143 * 4 3 2 23 22 O 1.21929 * 119.99948 * 0.02562 * 22 4 3 24 23 O 1.21923 * 120.00113 * 179.97438 * 22 4 3 25 24 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 26 25 H 1.08993 * 109.46955 * 300.00075 * 1 2 3 27 26 H 1.09000 * 109.47050 * 59.99904 * 1 2 3 28 27 H 1.09000 * 109.47050 * 120.00096 * 2 1 3 29 28 H 1.09001 * 109.46801 * 240.00208 * 2 1 3 30 29 H 1.09000 * 109.47486 * 299.99829 * 3 2 1 31 30 H 1.09001 * 109.47362 * 60.00551 * 3 2 1 32 31 H 1.08998 * 109.47146 * 54.99480 * 4 3 2 33 32 H 1.08994 * 109.46655 * 304.99780 * 5 4 3 34 33 H 1.09003 * 109.46886 * 64.99914 * 5 4 3 35 34 H 0.96998 * 120.00188 * 345.00700 * 6 5 4 36 35 H 1.07998 * 120.00210 * 359.97438 * 11 10 7 37 36 H 1.08005 * 119.99821 * 179.97438 * 12 11 10 38 37 H 1.08006 * 119.99615 * 180.02562 * 20 13 12 39 38 H 1.08002 * 120.00447 * 180.02562 * 21 20 13 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 6 1.5301 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 6 3.5700 1.4426 0.0006 5 6 4.0800 2.8796 -0.1250 6 7 5.5401 2.8709 -0.2444 7 16 6.3366 4.2273 -0.7620 8 8 7.7222 3.9131 -0.7370 9 8 5.6606 4.6679 -1.9317 10 6 6.0874 5.4754 0.4565 11 6 4.9991 6.3228 0.3653 12 6 4.8032 7.3017 1.3216 13 6 5.6954 7.4328 2.3693 14 9 5.2147 9.8538 4.7376 15 9 5.7613 7.6463 4.7814 16 9 5.1174 9.7835 2.4605 17 9 7.0003 9.1017 3.5441 18 9 3.8784 8.3281 3.6978 19 6 6.7829 6.5844 2.4612 20 6 6.9767 5.6031 1.5071 21 6 4.0718 0.8423 1.2887 22 8 3.2791 0.4503 2.1281 23 8 5.2704 0.7478 1.4909 24 1 -0.3633 -1.0277 -0.0005 25 1 -0.3633 0.5138 0.8899 26 1 -0.3633 0.5138 -0.8900 27 1 1.8934 -0.5138 0.8900 28 1 1.8933 -0.5138 -0.8900 29 1 1.6766 1.9564 -0.8900 30 1 1.6767 1.9563 0.8900 31 1 3.9337 0.8530 -0.8409 32 1 3.6458 3.3430 -1.0108 33 1 3.7912 3.4464 0.7602 34 1 6.0403 2.0706 -0.0204 35 1 4.3018 6.2201 -0.4529 36 1 3.9531 7.9640 1.2501 37 1 7.4798 6.6866 3.2800 38 1 7.8261 4.9401 1.5791 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300007749409.mol2 39 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 22:29:40 Heat of formation + Delta-G solvation = 183.488161 kcal Electronic energy + Delta-G solvation = -33848.011559 eV Core-core repulsion = 28020.221782 eV Total energy + Delta-G solvation = -5827.789777 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 16.38 seconds Orbital eigenvalues (eV) -43.18423 -43.02915 -42.96738 -42.85557 -42.58702 -40.46520 -38.21534 -37.46158 -36.08630 -35.08017 -34.19985 -32.47942 -32.20533 -32.12357 -30.00246 -25.25706 -24.09273 -23.77547 -22.38883 -20.76204 -19.91548 -18.54656 -17.93682 -17.26965 -16.85901 -15.99569 -15.92951 -15.62283 -15.28605 -14.85007 -14.64348 -14.55135 -13.93857 -13.90386 -13.73517 -13.56101 -13.35127 -13.31005 -13.16253 -13.09870 -12.95803 -12.90994 -12.81084 -12.71743 -12.62787 -12.59633 -12.53793 -12.38232 -12.33399 -12.28051 -12.18687 -11.87453 -11.65172 -11.51656 -11.26625 -10.90487 -10.87455 -10.52913 -10.36795 -10.21265 -10.14341 -10.05147 -9.98326 -9.32990 -7.78065 -7.65337 -7.15528 -4.09883 -3.59394 -2.66793 -0.62834 -0.04317 0.14146 2.07029 2.84883 3.19688 3.40351 3.47943 3.57935 3.98314 4.41317 4.42844 4.47381 4.75905 4.79361 5.01661 5.05076 5.31199 5.31422 5.50740 5.58772 5.69923 5.73281 5.91054 6.01525 6.16481 6.28404 6.38465 6.42903 6.66470 6.72422 6.81380 7.05431 7.26518 7.37334 10.38610 10.74712 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.011044 B = 0.003230 C = 0.002873 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2534.654739 B = 8667.480757 C = 9742.240740 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.145 4.145 2 C -0.129 4.129 3 C -0.086 4.086 4 C -0.170 4.170 5 C 0.137 3.863 6 N -1.086 6.086 7 S 2.693 3.307 8 O -0.946 6.946 9 O -0.946 6.946 10 C -0.671 4.671 11 C 0.035 3.965 12 C -0.129 4.129 13 C 0.410 3.590 14 F -0.133 7.133 15 F -0.156 7.156 16 F -0.174 7.174 17 F -0.169 7.169 18 F -0.162 7.162 19 C -0.128 4.128 20 C 0.044 3.956 21 C 0.498 3.502 22 O -0.682 6.682 23 O -0.696 6.696 24 H 0.045 0.955 25 H 0.051 0.949 26 H 0.042 0.958 27 H 0.094 0.906 28 H 0.044 0.956 29 H 0.042 0.958 30 H 0.063 0.937 31 H 0.074 0.926 32 H 0.071 0.929 33 H 0.057 0.943 34 H 0.440 0.560 35 H 0.193 0.807 36 H 0.190 0.810 37 H 0.189 0.811 38 H 0.196 0.804 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.526 9.912 -7.301 12.405 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 -0.202 4.202 2 C -0.166 4.166 3 C -0.124 4.124 4 C -0.192 4.192 5 C 0.011 3.989 6 N -0.857 5.857 7 S 2.775 3.225 8 O -0.936 6.936 9 O -0.936 6.936 10 C -0.750 4.750 11 C 0.017 3.983 12 C -0.147 4.147 13 C 0.403 3.597 14 F -0.133 7.133 15 F -0.154 7.154 16 F -0.172 7.172 17 F -0.167 7.167 18 F -0.160 7.160 19 C -0.146 4.146 20 C 0.026 3.974 21 C 0.333 3.667 22 O -0.597 6.597 23 O -0.613 6.613 24 H 0.064 0.936 25 H 0.070 0.930 26 H 0.061 0.939 27 H 0.112 0.888 28 H 0.063 0.937 29 H 0.061 0.939 30 H 0.081 0.919 31 H 0.093 0.907 32 H 0.089 0.911 33 H 0.075 0.925 34 H 0.284 0.716 35 H 0.210 0.790 36 H 0.207 0.793 37 H 0.206 0.794 38 H 0.212 0.788 Dipole moment (debyes) X Y Z Total from point charges 2.036 10.007 -7.716 12.800 hybrid contribution -0.454 1.264 1.578 2.072 sum 1.582 11.271 -6.138 12.931 Atomic orbital electron populations 1.21735 0.97129 1.00578 1.00786 1.21630 0.94362 0.97517 1.03123 1.21187 0.93902 0.97262 1.00064 1.22626 0.96308 0.94922 1.05377 1.21154 0.77890 0.99709 1.00147 1.55453 1.16621 1.28463 1.85178 1.02355 0.73602 0.72788 0.73741 1.93623 1.30622 1.82936 1.86434 1.93618 1.75636 1.81989 1.42369 1.32251 1.03541 1.20219 1.19029 1.21307 0.94954 0.87368 0.94660 1.21948 1.02098 1.00881 0.89818 1.27230 0.96276 0.67864 0.68283 1.99998 1.39284 1.81518 1.92506 1.99921 1.65420 1.66976 1.83112 1.99922 1.68969 1.85991 1.62342 1.99920 1.26368 1.92085 1.98353 1.99923 1.29821 1.99497 1.86717 1.21957 0.97488 0.92248 1.02934 1.21309 0.97743 0.91652 0.86680 1.18069 0.86206 0.78148 0.84228 1.90613 1.61339 1.58731 1.48980 1.90542 1.21046 1.67091 1.82630 0.93590 0.92998 0.93870 0.88779 0.93728 0.93943 0.91876 0.90749 0.91086 0.92471 0.71606 0.78977 0.79308 0.79419 0.78760 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 340. 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 -0.14 -2.15 9.91 37.16 0.37 -1.78 16 2 C -0.13 -2.36 5.67 -26.73 -0.15 -2.51 16 3 C -0.09 -1.54 4.33 -26.73 -0.12 -1.66 16 4 C -0.17 -3.41 2.43 -91.77 -0.22 -3.63 16 5 C 0.14 2.15 5.60 -4.04 -0.02 2.13 16 6 N -1.09 -16.37 5.76 -10.61 -0.06 -16.43 16 7 S 2.69 31.74 5.74 -107.50 -0.62 31.12 16 8 O -0.95 -13.05 17.28 -57.17 -0.99 -14.04 16 9 O -0.95 -12.12 16.76 -57.17 -0.96 -13.08 16 10 C -0.67 -6.07 5.95 -39.58 -0.24 -6.31 16 11 C 0.04 0.26 9.52 -39.58 -0.38 -0.12 16 12 C -0.13 -1.06 8.62 -39.58 -0.34 -1.40 16 13 C 0.41 4.40 4.82 -39.59 -0.19 4.21 16 14 F -0.13 -2.57 16.67 2.25 0.04 -2.53 16 15 F -0.16 -2.59 15.30 2.25 0.03 -2.56 16 16 F -0.17 -2.73 15.32 2.25 0.03 -2.69 16 17 F -0.17 -2.66 15.31 2.25 0.03 -2.63 16 18 F -0.16 -2.65 15.32 2.25 0.03 -2.61 16 19 C -0.13 -1.12 8.62 -39.59 -0.34 -1.46 16 20 C 0.04 0.36 9.52 -39.59 -0.38 -0.02 16 21 C 0.50 13.54 7.10 36.01 0.26 13.80 16 22 O -0.68 -20.77 14.86 -20.23 -0.30 -21.07 16 23 O -0.70 -20.43 15.78 -20.23 -0.32 -20.75 16 24 H 0.04 0.62 8.14 -51.93 -0.42 0.20 16 25 H 0.05 0.77 8.14 -51.93 -0.42 0.35 16 26 H 0.04 0.55 8.14 -51.93 -0.42 0.13 16 27 H 0.09 2.11 5.94 -51.93 -0.31 1.80 16 28 H 0.04 0.76 8.14 -51.93 -0.42 0.33 16 29 H 0.04 0.62 8.14 -51.93 -0.42 0.20 16 30 H 0.06 1.20 7.95 -51.93 -0.41 0.79 16 31 H 0.07 1.45 8.14 -51.93 -0.42 1.03 16 32 H 0.07 0.88 7.75 -51.93 -0.40 0.48 16 33 H 0.06 0.84 8.14 -51.93 -0.42 0.42 16 34 H 0.44 7.73 6.66 -34.46 -0.23 7.50 16 35 H 0.19 0.87 7.62 -52.49 -0.40 0.47 16 36 H 0.19 1.23 7.40 -52.48 -0.39 0.84 16 37 H 0.19 1.36 7.40 -52.48 -0.39 0.97 16 38 H 0.20 1.19 7.62 -52.49 -0.40 0.79 16 LS Contribution 351.54 15.07 5.30 5.30 Total: -1.00 -39.00 351.54 -5.41 -44.42 By element: Atomic # 1 Polarization: 22.18 SS G_CDS: -5.89 Total: 16.29 kcal Atomic # 6 Polarization: 3.02 SS G_CDS: -1.75 Total: 1.27 kcal Atomic # 7 Polarization: -16.37 SS G_CDS: -0.06 Total: -16.43 kcal Atomic # 8 Polarization: -66.37 SS G_CDS: -2.57 Total: -68.94 kcal Atomic # 9 Polarization: -13.21 SS G_CDS: 0.18 Total: -13.03 kcal Atomic # 16 Polarization: 31.74 SS G_CDS: -0.62 Total: 31.12 kcal Total LS contribution 5.30 Total: 5.30 kcal Total: -39.00 -5.41 -44.42 kcal The number of atoms in the molecule is 38 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. REAL300007749409.mol2 39 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 227.905 kcal (2) G-P(sol) polarization free energy of solvation -39.005 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 188.900 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.412 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.417 kcal (6) G-S(sol) free energy of system = (1) + (5) 183.488 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.38 seconds