Wall clock time and date at job start Wed Jan 15 2020 11:21:29 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 1.53006 * 1 3 3 C 1.54907 * 110.36627 * 2 1 4 4 C 1.55159 * 101.58044 * 155.84926 * 3 2 1 5 5 N 1.46495 * 110.72234 * 206.13727 * 4 3 2 6 6 C 1.34780 * 120.00015 * 205.00587 * 5 4 3 7 7 O 1.21279 * 120.00040 * 359.97438 * 6 5 4 8 8 C 1.50701 * 119.99789 * 179.97438 * 6 5 4 9 Xx 1.81003 * 109.47019 * 179.97438 * 8 6 5 10 9 F 8.88703 * 148.65543 * 28.58796 * 2 1 3 11 10 F 1.60999 * 90.00004 * 135.00015 * 9 8 6 12 11 F 1.60999 * 89.99996 * 315.00015 * 9 8 6 13 12 F 1.61000 * 90.00173 * 224.99966 * 9 8 6 14 13 F 1.61000 * 89.99827 * 44.99966 * 9 8 6 15 14 C 1.54330 * 102.94183 * 324.50133 * 4 3 2 16 15 N 1.47019 * 107.27204 * 22.18940 * 15 4 3 17 16 C 1.34777 * 125.64834 * 181.09416 * 16 15 4 18 17 O 1.21591 * 119.99958 * 179.97438 * 17 16 15 19 18 C 1.47513 * 120.00001 * 359.97438 * 17 16 15 20 19 N 1.31176 * 122.57615 * 0.29329 * 19 17 16 21 20 S 1.56191 * 108.93083 * 179.97438 * 20 19 17 22 21 N 1.69337 * 97.40425 * 359.97438 * 21 20 19 23 22 C 1.30921 * 106.29535 * 359.75292 * 22 21 20 24 23 O 1.35800 * 123.73883 * 180.02562 * 23 22 21 25 24 H 1.09001 * 109.47002 * 303.13175 * 1 2 3 26 25 H 1.08993 * 109.46955 * 63.13612 * 1 2 3 27 26 H 1.09000 * 109.47050 * 183.13441 * 1 2 3 28 27 H 1.09000 * 110.32287 * 237.64541 * 2 1 3 29 28 H 1.08997 * 111.00446 * 273.92636 * 3 2 1 30 29 H 1.09002 * 111.00167 * 37.78035 * 3 2 1 31 30 H 1.09000 * 110.72175 * 83.03869 * 4 3 2 32 31 H 0.97003 * 119.99943 * 24.99387 * 5 4 3 33 32 H 1.08992 * 109.47264 * 299.99605 * 8 6 5 34 33 H 1.09006 * 109.46912 * 59.99781 * 8 6 5 35 34 H 1.09000 * 109.87979 * 141.61308 * 15 4 3 36 35 H 1.08999 * 109.88083 * 262.77042 * 15 4 3 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 2.0692 1.4522 0.0000 4 6 3.4778 1.2615 0.6219 5 7 3.9251 2.4919 1.2794 6 6 5.2421 2.7332 1.4335 7 8 6.0570 1.9315 1.0283 8 6 5.7021 3.9991 2.1094 9 9 9.1201 4.0593 2.2121 10 9 7.4986 5.5681 1.6862 11 9 7.5235 2.4934 2.6421 12 9 7.4562 4.5080 3.7008 13 9 7.5659 3.5535 0.6275 14 6 3.2494 0.1408 1.6580 15 7 2.0431 -0.5931 1.2484 16 6 1.4965 -1.6351 1.9056 17 8 0.4928 -2.1678 1.4730 18 6 2.1160 -2.1292 3.1498 19 7 3.1951 -1.5893 3.6644 20 16 3.5713 -2.3562 4.9720 21 7 2.3017 -3.4764 4.9409 22 6 1.5956 -3.2018 3.8732 23 8 0.4845 -3.8909 3.5060 24 1 -0.3633 0.5617 0.8606 25 1 -0.3633 0.4643 -0.9167 26 1 -0.3633 -1.0261 0.0562 27 1 1.9086 -0.5470 -0.8635 28 1 2.1398 1.8427 -1.0152 29 1 1.4511 2.0984 0.6234 30 1 4.1952 0.9487 -0.1368 31 1 3.2733 3.1330 1.6037 32 1 5.3401 4.8618 1.5501 33 1 5.3075 4.0328 3.1250 34 1 4.1066 -0.5325 1.6708 35 1 3.1015 0.5747 2.6469 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300031132327.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 11:21:29 Heat of formation + Delta-G solvation = 267.123298 kcal Electronic energy + Delta-G solvation = -33690.881900 eV Core-core repulsion = 27860.897134 eV Total energy + Delta-G solvation = -5829.984767 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 7.29 seconds Orbital eigenvalues (eV) -43.96620 -41.75636 -41.02842 -40.75451 -40.31366 -40.15224 -39.24564 -39.07142 -38.96056 -38.32163 -35.65710 -35.44954 -33.31071 -31.95698 -29.77091 -29.07063 -26.99071 -25.33109 -23.53069 -22.59966 -22.08644 -21.83383 -21.09797 -19.00341 -18.90777 -18.51955 -18.23673 -17.71590 -17.42911 -16.52182 -16.38239 -15.95266 -15.69295 -15.03906 -14.99411 -14.78845 -14.68613 -14.17068 -13.85058 -13.59883 -13.56884 -13.51291 -13.30151 -13.26679 -12.80736 -12.72132 -12.36015 -12.01477 -11.53924 -11.53322 -11.50114 -11.28688 -10.95209 -10.86595 -10.44459 -10.36109 -10.23253 -10.02116 -9.92952 -9.72295 -9.32070 -9.29900 -9.02888 -8.79182 -8.20669 -8.07294 -5.41790 -2.39742 -2.30218 -1.65100 -1.50191 -0.67498 -0.50951 0.23752 0.85982 0.87978 1.56097 1.73038 2.01830 2.17532 3.09487 3.20703 3.23691 3.36379 3.61620 3.84936 3.95452 4.03903 4.08985 4.18037 4.22148 4.27939 4.50455 4.60740 4.84684 4.94108 5.03827 5.06450 5.30566 5.36126 5.60074 6.04220 6.45440 7.29394 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.012758 B = 0.003204 C = 0.002679 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2194.096100 B = 8735.769125 C =10450.454329 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.162 4.162 2 C 0.131 3.869 3 C -0.124 4.124 4 C 0.128 3.872 5 N -0.695 5.695 6 C 0.490 3.510 7 O -0.485 6.485 8 C 0.384 3.616 9 F -0.328 7.328 10 F -0.686 7.686 11 F -0.457 7.457 12 F -0.709 7.709 13 F -0.485 7.485 14 C 0.077 3.923 15 N -0.536 5.536 16 C 0.564 3.436 17 O -0.483 6.483 18 C 0.289 3.711 19 N -0.635 5.635 20 S 1.432 4.568 21 N -0.487 5.487 22 C 0.371 3.629 23 O -0.156 6.156 24 H 0.067 0.933 25 H 0.088 0.912 26 H 0.077 0.923 27 H 0.112 0.888 28 H 0.114 0.886 29 H 0.117 0.883 30 H 0.087 0.913 31 H 0.425 0.575 32 H 0.123 0.877 33 H 0.138 0.862 34 H 0.098 0.902 35 H 0.118 0.882 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -46.437 -42.184 9.666 63.477 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 -0.220 4.220 2 C 0.030 3.970 3 C -0.162 4.162 4 C 0.023 3.977 5 N -0.356 5.356 6 C 0.274 3.726 7 O -0.354 6.354 8 C 0.334 3.666 9 F -0.328 7.328 10 F -0.682 7.682 11 F -0.455 7.455 12 F -0.706 7.706 13 F -0.483 7.483 14 C -0.047 4.047 15 N -0.270 5.270 16 C 0.344 3.656 17 O -0.357 6.357 18 C 0.103 3.897 19 N -0.472 5.472 20 S 1.442 4.558 21 N -0.368 5.368 22 C 0.145 3.855 23 O -0.038 6.038 24 H 0.086 0.914 25 H 0.107 0.893 26 H 0.096 0.904 27 H 0.129 0.871 28 H 0.132 0.868 29 H 0.135 0.865 30 H 0.106 0.894 31 H 0.264 0.736 32 H 0.140 0.860 33 H 0.155 0.845 34 H 0.116 0.884 35 H 0.136 0.864 Dipole moment (debyes) X Y Z Total from point charges -45.763 -43.273 10.009 63.772 hybrid contribution 0.216 0.737 -0.950 1.222 sum -45.547 -42.535 9.058 62.975 Atomic orbital electron populations 1.22188 0.91199 1.04443 1.04153 1.22517 0.96905 0.92912 0.84622 1.23340 0.91883 0.96007 1.04933 1.22048 0.98034 0.83425 0.94180 1.45273 1.02950 1.24189 1.63170 1.20365 0.84204 0.87593 0.80461 1.90809 1.53606 1.46259 1.44771 1.27055 0.39299 0.97481 1.02805 1.99927 1.49121 1.84563 1.99216 1.99893 1.94520 1.75179 1.98577 1.99867 1.87545 1.60337 1.97770 1.99923 1.93185 1.85350 1.92160 1.99871 1.90147 1.84932 1.73332 1.23066 0.86343 0.94814 1.00429 1.48814 1.26019 1.27400 1.24731 1.16454 0.84839 0.82104 0.82249 1.91086 1.23249 1.56429 1.64907 1.25412 0.84389 0.85651 0.94231 1.73432 1.17719 1.34652 1.21435 1.83855 0.98652 0.81200 0.92062 1.77665 1.12623 1.27020 1.19506 1.21616 0.90156 0.87556 0.86187 1.94193 1.08472 1.38181 1.62932 0.91445 0.89289 0.90412 0.87075 0.86755 0.86487 0.89446 0.73560 0.85961 0.84471 0.88437 0.86435 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 168. 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 -0.16 -0.01 8.71 71.98 0.63 0.61 16 2 C 0.13 0.17 3.77 45.47 0.17 0.34 16 3 C -0.12 -0.48 6.13 31.99 0.20 -0.29 16 4 C 0.13 1.93 3.32 46.18 0.15 2.09 16 5 N -0.70 -17.32 5.10 -436.91 -2.23 -19.55 16 6 C 0.49 24.91 7.15 87.66 0.63 25.54 16 7 O -0.48 -31.23 12.11 -3.03 -0.04 -31.27 16 8 C 0.38 25.67 5.47 71.24 0.39 26.06 16 9 F -0.33 -38.98 16.66 44.97 0.75 -38.23 16 10 F -0.69 -77.15 15.87 44.97 0.71 -76.44 16 11 F -0.46 -45.08 13.71 44.97 0.62 -44.46 16 12 F -0.71 -77.74 15.88 44.97 0.71 -77.02 16 13 F -0.48 -50.27 13.71 44.97 0.62 -49.66 16 14 C 0.08 0.50 5.21 86.73 0.45 0.95 16 15 N -0.54 -0.36 3.24 -791.89 -2.57 -2.93 16 16 C 0.56 -1.30 7.62 86.69 0.66 -0.64 16 17 O -0.48 -1.31 13.37 13.48 0.18 -1.13 16 18 C 0.29 -3.04 6.62 41.98 0.28 -2.76 16 19 N -0.64 8.03 8.35 -77.94 -0.65 7.38 16 20 S 1.43 -33.22 24.20 -56.49 -1.37 -34.59 16 21 N -0.49 8.63 12.18 -177.24 -2.16 6.47 16 22 C 0.37 -4.45 8.19 85.12 0.70 -3.76 16 23 O -0.16 0.60 17.64 -73.82 -1.30 -0.70 16 24 H 0.07 -0.03 8.14 -2.39 -0.02 -0.05 16 25 H 0.09 -0.10 8.14 -2.39 -0.02 -0.12 16 26 H 0.08 0.24 5.88 -2.39 -0.01 0.23 16 27 H 0.11 0.11 8.14 -2.39 -0.02 0.09 16 28 H 0.11 0.44 8.14 -2.39 -0.02 0.42 16 29 H 0.12 -0.03 7.92 -2.39 -0.02 -0.05 16 30 H 0.09 1.97 7.55 -2.39 -0.02 1.95 16 31 H 0.42 6.25 8.56 -92.71 -0.79 5.46 16 32 H 0.12 7.40 7.65 -2.39 -0.02 7.38 16 33 H 0.14 7.79 7.65 -2.38 -0.02 7.78 16 34 H 0.10 0.79 7.64 -2.39 -0.02 0.77 16 35 H 0.12 0.34 7.39 -2.39 -0.02 0.33 16 Total: -1.00 -286.36 327.02 -3.47 -289.82 By element: Atomic # 1 Polarization: 25.15 SS G_CDS: -0.99 Total: 24.15 kcal Atomic # 6 Polarization: 43.90 SS G_CDS: 4.25 Total: 48.15 kcal Atomic # 7 Polarization: -1.02 SS G_CDS: -7.61 Total: -8.63 kcal Atomic # 8 Polarization: -31.95 SS G_CDS: -1.16 Total: -33.10 kcal Atomic # 9 Polarization: -289.22 SS G_CDS: 3.41 Total: -285.81 kcal Atomic # 16 Polarization: -33.22 SS G_CDS: -1.37 Total: -34.59 kcal Total: -286.36 -3.47 -289.82 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. REAL300031132327.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 556.947 kcal (2) G-P(sol) polarization free energy of solvation -286.358 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 270.589 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.466 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -289.824 kcal (6) G-S(sol) free energy of system = (1) + (5) 267.123 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.30 seconds