Wall clock time and date at job start Fri Jan 17 2020 00:01:05 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 O 2 2 C 1.21921 * 1 3 3 O 1.21927 * 120.00186 * 2 1 4 4 C 1.50694 * 119.99892 * 179.97438 * 2 1 3 5 5 N 1.46901 * 109.47313 * 209.99782 * 4 2 1 6 6 C 1.46902 * 110.99661 * 84.99847 * 5 4 2 7 7 C 1.50703 * 109.47022 * 180.02562 * 6 5 4 8 8 C 1.37959 * 120.06014 * 260.00457 * 7 6 5 9 9 C 1.38392 * 120.11871 * 179.97438 * 8 7 6 10 10 C 1.38349 * 120.24502 * 0.04748 * 9 8 7 11 11 C 1.37996 * 120.12444 * 359.97127 * 10 9 8 12 12 C 1.39373 * 119.87133 * 359.72842 * 11 10 9 13 Xx 1.56999 * 120.11797 * 180.27144 * 12 11 10 14 13 O 1.42000 * 120.00080 * 180.27707 * 13 12 11 15 14 O 1.42007 * 120.00092 * 0.28119 * 13 12 11 16 15 C 1.50707 * 109.47192 * 89.99798 * 4 2 1 17 16 C 1.38122 * 120.02333 * 100.00122 * 16 4 2 18 17 C 1.38295 * 120.05026 * 179.97438 * 17 16 4 19 18 C 1.38242 * 120.11401 * 0.02562 * 18 17 16 20 19 C 1.38169 * 120.05457 * 359.97438 * 19 18 17 21 20 C 1.38711 * 119.94549 * 359.97438 * 20 19 18 22 21 O 1.35897 * 120.05660 * 180.02562 * 21 20 19 23 22 C 1.42901 * 116.99854 * 0.02562 * 22 21 20 24 23 F 1.39899 * 109.46969 * 60.00270 * 23 22 21 25 24 F 1.39902 * 109.46842 * 179.97438 * 23 22 21 26 25 F 1.39892 * 109.47123 * 299.99996 * 23 22 21 27 26 H 1.08999 * 109.47413 * 329.99800 * 4 2 1 28 27 H 1.00897 * 110.99827 * 321.05225 * 5 4 2 29 28 H 1.08994 * 109.47615 * 300.00263 * 6 5 4 30 29 H 1.09002 * 109.46778 * 60.00319 * 6 5 4 31 30 H 1.08002 * 119.94092 * 359.96975 * 8 7 6 32 31 H 1.07998 * 119.87492 * 180.02562 * 9 8 7 33 32 H 1.08001 * 119.93359 * 179.97438 * 10 9 8 34 33 H 1.07991 * 120.06049 * 180.02562 * 11 10 9 35 34 H 0.96697 * 114.00216 * 180.02562 * 14 13 12 36 35 H 0.96693 * 113.99913 * 179.97438 * 15 13 12 37 36 H 1.07997 * 119.97891 * 0.25466 * 17 16 4 38 37 H 1.07997 * 119.93892 * 179.97438 * 18 17 16 39 38 H 1.07998 * 119.97158 * 179.97438 * 19 18 17 40 39 H 1.07998 * 120.02694 * 180.02562 * 20 19 18 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 7 3.2563 -1.1292 0.6929 6 6 3.0982 -1.2922 2.1443 7 6 4.4325 -1.1046 2.8192 8 6 5.1713 -2.2032 3.2071 9 6 6.3970 -2.0323 3.8265 10 6 6.8880 -0.7603 4.0610 11 6 6.1572 0.3457 3.6775 12 6 4.9251 0.1793 3.0477 13 8 2.8341 1.2612 1.9671 14 8 4.5961 2.7403 2.8372 15 6 2.2238 -1.7408 -1.4201 16 6 3.4568 -1.5213 -2.0026 17 6 3.6880 -1.9214 -3.3060 18 6 2.6862 -2.5413 -4.0294 19 6 1.4511 -2.7631 -3.4512 20 6 1.2169 -2.3637 -2.1436 21 8 0.0031 -2.5812 -1.5725 22 6 -0.9859 -3.2270 -2.3768 23 9 -0.5211 -4.4885 -2.7638 24 9 -2.1655 -3.3715 -1.6386 25 9 -1.2390 -2.4539 -3.5148 26 1 1.3836 -2.0645 0.5148 27 1 3.6664 -0.2341 0.4723 28 1 2.3943 -0.5492 2.5189 29 1 2.7196 -2.2917 2.3585 30 1 4.7923 -3.1985 3.0272 31 1 6.9722 -2.8952 4.1282 32 1 7.8449 -0.6328 4.5451 33 1 6.5416 1.3381 3.8606 34 1 2.3962 2.0902 1.7302 35 1 4.0134 3.4477 2.5289 36 1 4.2424 -1.0410 -1.4382 37 1 4.6527 -1.7485 -3.7598 38 1 2.8692 -2.8524 -5.0473 39 1 0.6689 -3.2477 -4.0165 There are 67 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 67 No. of singly occupied orbitals= 1 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). 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 REAL300018377468.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:01:05 Heat of formation + Delta-G solvation = -177.679271 kcal Electronic energy + Delta-G solvation = -35175.393995 eV Core-core repulsion = 29674.842751 eV Total energy + Delta-G solvation = -5500.551244 eV No. of doubly occupied orbitals = 67 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 357.105 amu Computer time = 2.10 seconds Orbital eigenvalues (eV) -51.52729 -49.23521 -49.10591 -41.58048 -40.80284 -39.83110 -38.58717 -36.77543 -34.89096 -33.81028 -32.91615 -32.08594 -31.89402 -31.41734 -31.32749 -27.88350 -27.02346 -25.51777 -23.74707 -23.60583 -23.05203 -22.25215 -20.75638 -20.38812 -20.24009 -19.85465 -18.18082 -17.57429 -17.24035 -17.08956 -16.76641 -16.67827 -16.25556 -16.05730 -15.92113 -15.79423 -15.70029 -15.57457 -15.53563 -15.47383 -15.40196 -15.26133 -15.20275 -14.83391 -14.73387 -14.55153 -14.17193 -14.12576 -13.84839 -13.54114 -13.24913 -13.20518 -13.03473 -12.47130 -12.30476 -11.93961 -11.45644 -10.73591 -10.57881 -10.44525 -10.36466 -10.34460 -10.28410 -9.85254 -9.59338 -9.53881 -8.86515 -6.11604 -2.59034 -0.43975 -0.20682 0.22320 0.27115 0.51308 1.72041 2.17913 2.59051 2.71210 2.85787 2.93258 3.04491 3.12043 3.35761 3.61987 3.72201 3.78809 3.82972 3.88269 4.08135 4.11785 4.17362 4.22524 4.33144 4.39564 4.47530 4.59640 4.63754 4.71305 4.91601 4.95833 5.04464 5.06974 5.12283 5.27862 5.39386 5.44607 5.56582 5.83506 5.98281 6.10863 6.33319 6.91809 7.96506 8.30708 Molecular weight = 357.11amu Principal moments of inertia in cm(-1) A = 0.013785 B = 0.003399 C = 0.003242 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2030.709100 B = 8235.778670 C = 8635.128728 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.726 6.726 2 C 0.460 3.540 3 O -0.662 6.662 4 C 0.081 3.919 5 N -0.637 5.637 6 C 0.087 3.913 7 C -0.079 4.079 8 C -0.050 4.050 9 C -0.075 4.075 10 C -0.048 4.048 11 C -0.119 4.119 12 C 0.289 3.711 13 O -0.556 6.556 14 O -0.906 6.906 15 C -0.083 4.083 16 C -0.072 4.072 17 C -0.130 4.130 18 C -0.079 4.079 19 C -0.198 4.198 20 C 0.080 3.920 21 O -0.320 6.320 22 C 0.606 3.394 23 F -0.156 7.156 24 F -0.135 7.135 25 F -0.167 7.167 26 H 0.070 0.930 27 H 0.344 0.656 28 H 0.030 0.970 29 H 0.110 0.890 30 H 0.200 0.800 31 H 0.218 0.782 32 H 0.216 0.784 33 H 0.162 0.838 34 H 0.332 0.668 35 H 0.291 0.709 36 H 0.135 0.865 37 H 0.168 0.832 38 H 0.174 0.826 39 H 0.144 0.856 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 14.815 -20.226 0.348 25.074 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 -0.643 6.643 2 C 0.298 3.702 3 O -0.579 6.579 4 C -0.031 4.031 5 N -0.270 5.270 6 C -0.041 4.041 7 C -0.080 4.080 8 C -0.068 4.068 9 C -0.091 4.091 10 C -0.065 4.065 11 C -0.137 4.137 12 C 0.281 3.719 13 O -0.391 6.391 14 O -0.731 6.731 15 C -0.084 4.084 16 C -0.090 4.090 17 C -0.147 4.147 18 C -0.096 4.096 19 C -0.217 4.217 20 C 0.038 3.962 21 O -0.240 6.240 22 C 0.515 3.485 23 F -0.138 7.138 24 F -0.116 7.116 25 F -0.149 7.149 26 H 0.089 0.911 27 H 0.164 0.836 28 H 0.048 0.952 29 H 0.128 0.872 30 H 0.217 0.783 31 H 0.234 0.766 32 H 0.233 0.767 33 H 0.179 0.821 34 H 0.170 0.830 35 H 0.121 0.879 36 H 0.152 0.848 37 H 0.185 0.815 38 H 0.192 0.808 39 H 0.162 0.838 Dipole moment (debyes) X Y Z Total from point charges 15.504 -21.688 0.848 26.673 hybrid contribution -3.035 3.462 -0.421 4.623 sum 12.468 -18.226 0.427 22.087 Atomic orbital electron populations 1.90607 1.20272 1.91223 1.62227 1.19580 0.86186 0.88897 0.75579 1.90558 1.73095 1.35567 1.58698 1.20991 0.91339 0.98160 0.92659 1.61103 1.21240 1.39000 1.05663 1.21049 0.92487 1.01920 0.88640 1.20702 0.99616 0.86410 1.01246 1.21877 0.93578 0.95567 0.95757 1.22389 0.93898 0.99611 0.93235 1.22018 1.00215 0.86974 0.97309 1.22134 0.89318 1.04265 0.97964 1.29197 0.82818 0.56245 1.03637 1.93124 1.49252 1.24281 1.72471 1.93418 1.53189 1.39113 1.87404 1.19081 0.93628 1.00410 0.95308 1.21024 0.94619 0.97433 0.95954 1.21579 1.01393 0.98793 0.92974 1.21367 0.90609 0.96432 1.01234 1.21660 1.01753 1.05982 0.92282 1.18854 0.82179 1.01008 0.94154 1.86598 1.22031 1.74535 1.40822 1.19286 0.78545 0.75741 0.74952 1.93276 1.88437 1.41294 1.90769 1.93273 1.45172 1.95303 1.77897 1.93263 1.94263 1.75644 1.51767 0.91141 0.83556 0.95199 0.87182 0.78342 0.76576 0.76695 0.82076 0.82966 0.87874 0.84754 0.81469 0.80814 0.83800 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 27. 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 -0.73 -54.65 17.91 19.05 0.34 -54.31 16 2 C 0.46 31.00 6.53 71.23 0.47 31.46 16 3 O -0.66 -47.40 12.74 26.50 0.34 -47.06 16 4 C 0.08 4.22 2.34 43.42 0.10 4.32 16 5 N -0.64 -27.98 4.89 -503.37 -2.46 -30.44 16 6 C 0.09 3.38 4.71 85.56 0.40 3.78 16 7 C -0.08 -2.22 5.42 -19.65 -0.11 -2.33 16 8 C -0.05 -0.64 9.66 22.24 0.21 -0.43 16 9 C -0.07 -0.33 10.04 22.33 0.22 -0.11 16 10 C -0.05 -0.38 10.03 22.24 0.22 -0.15 16 11 C -0.12 -2.73 9.75 22.49 0.22 -2.51 16 12 C 0.29 10.08 9.76 22.82 0.22 10.30 16 13 O -0.56 -33.89 9.29 -118.25 -1.10 -34.99 16 14 O -0.91 -54.99 17.25 -127.47 -2.20 -57.18 16 15 C -0.08 -3.76 5.08 -19.77 -0.10 -3.86 16 16 C -0.07 -2.69 9.33 22.26 0.21 -2.48 16 17 C -0.13 -3.58 10.04 22.28 0.22 -3.36 16 18 C -0.08 -2.05 10.04 22.25 0.22 -1.82 16 19 C -0.20 -6.50 8.26 22.37 0.18 -6.31 16 20 C 0.08 3.42 6.45 22.51 0.15 3.56 16 21 O -0.32 -14.53 9.53 -92.39 -0.88 -15.41 16 22 C 0.61 21.80 3.42 113.37 0.39 22.19 16 23 F -0.16 -4.60 15.56 44.97 0.70 -3.90 16 24 F -0.14 -4.81 17.53 44.97 0.79 -4.03 16 25 F -0.17 -5.87 15.56 44.97 0.70 -5.17 16 26 H 0.07 3.71 7.51 -2.39 -0.02 3.70 16 27 H 0.34 17.61 5.95 -89.70 -0.53 17.07 16 28 H 0.03 1.54 5.65 -2.39 -0.01 1.52 16 29 H 0.11 3.45 7.92 -2.39 -0.02 3.43 16 30 H 0.20 1.26 8.04 -2.91 -0.02 1.24 16 31 H 0.22 -1.37 8.06 -2.91 -0.02 -1.39 16 32 H 0.22 -0.45 8.06 -2.91 -0.02 -0.48 16 33 H 0.16 4.19 7.77 -2.91 -0.02 4.17 16 34 H 0.33 22.07 7.68 -74.06 -0.57 21.50 16 35 H 0.29 17.78 8.90 -74.06 -0.66 17.12 16 36 H 0.13 4.99 6.83 -2.91 -0.02 4.97 16 37 H 0.17 3.18 8.06 -2.91 -0.02 3.16 16 38 H 0.17 2.85 8.06 -2.91 -0.02 2.83 16 39 H 0.14 4.12 5.10 -2.91 -0.01 4.11 16 Total: -1.00 -114.76 344.72 -2.52 -117.28 By element: Atomic # 1 Polarization: 84.94 SS G_CDS: -1.99 Total: 82.95 kcal Atomic # 6 Polarization: 49.03 SS G_CDS: 3.24 Total: 52.27 kcal Atomic # 7 Polarization: -27.98 SS G_CDS: -2.46 Total: -30.44 kcal Atomic # 8 Polarization: -205.46 SS G_CDS: -3.50 Total: -208.96 kcal Atomic # 9 Polarization: -15.29 SS G_CDS: 2.19 Total: -13.10 kcal Total: -114.76 -2.52 -117.28 kcal The number of atoms in the molecule is 39 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. REAL300018377468.mol2 40 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 -60.402 kcal (2) G-P(sol) polarization free energy of solvation -114.759 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -175.161 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.519 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -117.277 kcal (6) G-S(sol) free energy of system = (1) + (5) -177.679 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.10 seconds