Wall clock time and date at job start Thu Jan 16 2020 21:46:45 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 C 1.31004 * 1 3 3 C 1.50694 * 120.00046 * 2 1 4 4 C 1.53004 * 109.46915 * 124.99991 * 3 2 1 5 5 H 1.08999 * 109.47190 * 304.99540 * 4 3 2 6 6 N 1.46495 * 109.47019 * 65.00143 * 4 3 2 7 7 S 1.65599 * 119.99814 * 214.99639 * 6 4 3 8 8 O 1.42101 * 106.40249 * 178.54091 * 7 6 4 9 9 O 1.42100 * 106.40334 * 311.45865 * 7 6 4 10 10 C 1.76203 * 107.21913 * 65.00113 * 7 6 4 11 11 C 1.38214 * 119.99657 * 270.27594 * 10 7 6 12 12 C 1.38258 * 119.99346 * 179.97438 * 11 10 7 13 13 C 1.38205 * 120.00689 * 359.97438 * 12 11 10 14 14 C 1.38262 * 119.99997 * 359.97438 * 13 12 11 15 Xx 1.80996 * 120.00470 * 179.97438 * 14 13 12 16 15 F 6.98376 * 91.29993 * 162.53693 * 2 1 3 17 16 F 1.61003 * 89.99595 * 314.99837 * 15 14 13 18 17 F 1.60996 * 89.99964 * 134.99790 * 15 14 13 19 18 F 1.61006 * 89.99964 * 44.99495 * 15 14 13 20 19 F 1.60997 * 89.99988 * 224.99870 * 15 14 13 21 20 C 1.38222 * 119.99535 * 359.81122 * 14 13 12 22 21 C 1.50699 * 109.46749 * 184.99854 * 4 3 2 23 22 O 1.21928 * 120.00136 * 90.00333 * 22 4 3 24 23 O 1.21923 * 120.00155 * 269.99934 * 22 4 3 25 24 H 1.08005 * 119.99846 * 0.02562 * 1 2 3 26 25 H 1.07995 * 120.00080 * 179.72892 * 1 2 3 27 26 H 1.08000 * 119.99390 * 179.97438 * 2 1 3 28 27 H 1.08999 * 109.47261 * 245.00047 * 3 2 1 29 28 H 1.08997 * 109.47273 * 4.99972 * 3 2 1 30 29 H 0.97001 * 120.00648 * 35.00038 * 6 4 3 31 30 H 1.07999 * 120.00064 * 359.97336 * 11 10 7 32 31 H 1.08007 * 119.99180 * 179.97438 * 12 11 10 33 32 H 1.07999 * 120.00413 * 179.97438 * 13 12 11 34 33 H 1.08000 * 119.99368 * 180.02562 * 21 14 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 1.3100 0.0000 0.0000 3 6 2.0635 1.3050 0.0000 4 6 3.0351 1.3330 1.1817 5 1 2.4883 1.1468 2.1061 6 7 4.0546 0.2968 1.0002 7 16 4.6584 -0.5099 2.3143 8 8 5.5881 -1.4590 1.8102 9 8 5.0028 0.4828 3.2711 10 6 3.3318 -1.4354 3.0130 11 6 2.5277 -0.8665 3.9825 12 6 1.4864 -1.5926 4.5303 13 6 1.2493 -2.8871 4.1082 14 6 2.0530 -3.4558 3.1375 15 9 1.4685 -6.6602 2.0952 16 9 1.5657 -5.6176 4.1159 17 9 1.9204 -4.6850 1.0544 18 9 0.1667 -4.8350 2.4989 19 9 3.3193 -5.4676 2.6713 20 6 3.0913 -2.7284 2.5867 21 6 3.6991 2.6838 1.2541 22 8 3.1934 3.5773 1.9119 23 8 4.7420 2.8834 0.6550 24 1 -0.5400 0.9354 -0.0004 25 1 -0.5400 -0.9352 -0.0044 26 1 1.8499 -0.9354 0.0004 27 1 2.6213 1.4026 -0.9314 28 1 1.3586 2.1316 0.0896 29 1 4.3761 0.0832 0.1102 30 1 2.7127 0.1452 4.3121 31 1 0.8583 -1.1481 5.2883 32 1 0.4362 -3.4544 4.5364 33 1 3.7188 -3.1726 1.8282 RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300017791244.mol2 34 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 21:46:45 Heat of formation + Delta-G solvation = 217.323661 kcal Electronic energy + Delta-G solvation = -32243.054727 eV Core-core repulsion = 26599.581264 eV Total energy + Delta-G solvation = -5643.473462 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 13.38 seconds Orbital eigenvalues (eV) -43.70504 -41.19938 -40.75221 -40.20441 -40.15325 -39.98185 -39.96262 -39.57830 -39.17130 -38.64512 -37.89658 -35.58472 -32.92997 -32.03733 -31.37604 -26.77130 -24.80434 -23.74917 -23.05525 -22.21205 -21.38698 -19.90416 -19.83212 -19.24062 -18.75651 -18.68185 -17.89330 -17.49313 -17.08776 -16.68500 -16.21869 -15.36303 -15.07840 -14.69660 -14.63223 -14.27031 -14.13574 -14.02247 -13.91297 -13.78669 -13.74890 -13.48565 -13.37591 -13.19295 -12.40753 -12.32233 -11.86962 -11.69988 -11.37204 -11.08483 -10.87062 -10.80817 -10.70001 -10.67725 -10.40687 -10.14099 -9.94756 -9.88415 -9.60883 -9.32513 -9.30697 -9.23873 -8.24377 -5.63454 -2.75192 -2.09091 -1.02315 -0.83724 -0.28952 -0.12191 0.32254 0.50594 0.95881 1.57616 1.85760 2.09949 2.17597 2.41994 2.58086 3.31509 3.32443 3.44172 3.56982 3.82278 3.91059 4.02004 4.03980 4.27148 4.30555 4.38207 4.55428 4.55946 4.59356 4.86003 4.93535 5.22064 5.31877 5.39050 5.65562 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.015054 B = 0.004527 C = 0.004194 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1859.579225 B = 6184.110756 C = 6674.537767 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.088 4.088 2 C -0.196 4.196 3 C -0.079 4.079 4 C 0.244 3.756 5 H 0.282 0.718 6 N -0.903 5.903 7 S 2.689 3.311 8 O -0.918 6.918 9 O -0.872 6.872 10 C -0.660 4.660 11 C -0.019 4.019 12 C -0.062 4.062 13 C -0.097 4.097 14 C 0.411 3.589 15 F -0.346 7.346 16 F -0.602 7.602 17 F -0.561 7.561 18 F -0.565 7.565 19 F -0.597 7.597 20 C -0.052 4.052 21 C 0.541 3.459 22 O -0.242 6.242 23 O -0.262 6.262 24 H 0.169 0.831 25 H 0.083 0.917 26 H 0.104 0.896 27 H 0.168 0.832 28 H 0.197 0.803 29 H 0.480 0.520 30 H 0.258 0.742 31 H 0.231 0.769 32 H 0.126 0.874 33 H 0.137 0.863 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.325 57.949 -6.874 58.598 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 -0.126 4.126 2 C -0.217 4.217 3 C -0.116 4.116 4 C 0.107 3.893 5 H 0.297 0.703 6 N -0.667 5.667 7 S 2.777 3.223 8 O -0.908 6.908 9 O -0.861 6.861 10 C -0.745 4.745 11 C -0.037 4.037 12 C -0.080 4.080 13 C -0.116 4.116 14 C 0.401 3.599 15 F -0.346 7.346 16 F -0.599 7.599 17 F -0.558 7.558 18 F -0.562 7.562 19 F -0.594 7.594 20 C -0.071 4.071 21 C 0.341 3.659 22 O -0.128 6.128 23 O -0.149 6.149 24 H 0.187 0.813 25 H 0.101 0.899 26 H 0.122 0.878 27 H 0.186 0.814 28 H 0.214 0.786 29 H 0.328 0.672 30 H 0.274 0.726 31 H 0.248 0.752 32 H 0.144 0.856 33 H 0.154 0.846 Dipole moment (debyes) X Y Z Total from point charges 6.580 58.644 -6.378 59.356 hybrid contribution -0.659 -4.068 -0.934 4.226 sum 5.921 54.576 -7.312 55.381 Atomic orbital electron populations 1.24893 0.95902 1.04938 0.86847 1.23001 0.96548 0.95653 1.06485 1.22768 0.95049 0.99940 0.93869 1.28802 0.77856 0.66858 1.15794 0.70290 1.58817 1.43234 1.31473 1.33173 1.03202 0.72298 0.73536 0.73279 1.93806 1.57020 1.61447 1.78527 1.93792 1.78488 1.57360 1.56506 1.30701 1.24537 1.02657 1.16602 1.22136 0.88849 1.03543 0.89191 1.22069 0.99555 0.86137 1.00215 1.22435 0.99192 0.97268 0.92689 1.24878 0.95494 0.47126 0.92415 2.00000 1.76334 1.88487 1.69741 1.99884 1.94746 1.94754 1.70543 1.99871 1.98100 1.82034 1.75825 1.99876 1.76728 1.83235 1.96396 1.99882 1.73702 1.95505 1.90356 1.20936 0.94141 0.92232 0.99792 1.22728 0.83239 0.80814 0.79092 1.91491 1.62291 1.06465 1.52552 1.91485 1.23688 1.41704 1.58072 0.81345 0.89864 0.87782 0.81398 0.78594 0.67223 0.72575 0.75215 0.85574 0.84571 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 266. 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 -0.09 0.20 14.32 67.78 0.97 1.17 16 2 C -0.20 1.17 9.25 25.64 0.24 1.41 16 3 C -0.08 1.73 5.24 29.85 0.16 1.88 16 4 C 0.24 -4.77 2.62 44.25 0.12 -4.65 16 5 H 0.28 -7.92 7.21 -2.39 -0.02 -7.93 16 6 N -0.90 9.31 4.83 -172.53 -0.83 8.48 16 7 S 2.69 15.48 5.65 -56.49 -0.32 15.16 16 8 O -0.92 -18.57 17.28 -128.00 -2.21 -20.78 16 9 O -0.87 -1.11 17.05 -128.00 -2.18 -3.30 16 10 C -0.66 -12.79 5.82 22.27 0.13 -12.66 16 11 C -0.02 -0.16 8.88 22.27 0.20 0.04 16 12 C -0.06 -1.23 10.05 22.27 0.22 -1.00 16 13 C -0.10 -4.79 8.62 22.27 0.19 -4.60 16 14 C 0.41 27.47 4.82 22.27 0.11 27.58 16 15 F -0.35 -40.86 16.66 44.97 0.75 -40.11 16 16 F -0.60 -65.17 15.31 44.97 0.69 -64.48 16 17 F -0.56 -56.37 15.31 44.97 0.69 -55.68 16 18 F -0.56 -58.19 15.32 44.97 0.69 -57.50 16 19 F -0.60 -64.14 15.31 44.97 0.69 -63.46 16 20 C -0.05 -2.44 8.10 22.27 0.18 -2.26 16 21 C 0.54 -9.31 7.23 71.24 0.52 -8.80 16 22 O -0.24 3.57 18.00 19.03 0.34 3.91 16 23 O -0.26 3.08 17.59 19.05 0.33 3.42 16 24 H 0.17 -2.20 7.84 -2.91 -0.02 -2.22 16 25 H 0.08 0.87 8.06 -2.91 -0.02 0.85 16 26 H 0.10 0.41 8.03 -2.91 -0.02 0.39 16 27 H 0.17 -4.52 8.14 -2.39 -0.02 -4.54 16 28 H 0.20 -6.08 7.79 -2.39 -0.02 -6.10 16 29 H 0.48 -7.62 8.84 -96.75 -0.85 -8.48 16 30 H 0.26 -3.04 7.62 -2.91 -0.02 -3.06 16 31 H 0.23 1.29 8.06 -2.91 -0.02 1.26 16 32 H 0.13 7.45 7.40 -2.91 -0.02 7.43 16 33 H 0.14 7.64 6.96 -2.91 -0.02 7.62 16 Total: -1.00 -291.62 329.21 0.59 -291.02 By element: Atomic # 1 Polarization: -13.71 SS G_CDS: -1.07 Total: -14.78 kcal Atomic # 6 Polarization: -4.92 SS G_CDS: 3.03 Total: -1.90 kcal Atomic # 7 Polarization: 9.31 SS G_CDS: -0.83 Total: 8.48 kcal Atomic # 8 Polarization: -13.03 SS G_CDS: -3.72 Total: -16.75 kcal Atomic # 9 Polarization: -284.74 SS G_CDS: 3.50 Total: -281.24 kcal Atomic # 16 Polarization: 15.48 SS G_CDS: -0.32 Total: 15.16 kcal Total: -291.62 0.59 -291.02 kcal The number of atoms in the molecule is 33 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. REAL300017791244.mol2 34 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 508.347 kcal (2) G-P(sol) polarization free energy of solvation -291.615 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 216.732 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.592 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -291.023 kcal (6) G-S(sol) free energy of system = (1) + (5) 217.324 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.38 seconds