Wall clock time and date at job start Wed Jan 15 2020 12:14:19 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 1.21280 * 1 3 3 C 1.50698 * 119.99642 * 2 1 4 Xx 1.81004 * 109.47200 * 0.02562 * 3 2 1 5 4 F 4.17172 * 69.38052 * 0.02562 * 2 1 3 6 5 F 1.61000 * 89.99905 * 314.99910 * 4 3 2 7 6 F 1.61000 * 90.00095 * 134.99910 * 4 3 2 8 7 F 1.61003 * 89.99947 * 44.99700 * 4 3 2 9 8 F 1.61003 * 90.00053 * 224.99700 * 4 3 2 10 9 N 1.34771 * 120.00191 * 179.73436 * 2 1 3 11 10 C 1.46500 * 120.00406 * 359.97438 * 10 2 1 12 11 C 1.53037 * 109.45920 * 84.93135 * 11 10 2 13 12 C 1.53191 * 109.31345 * 181.38633 * 12 11 10 14 13 N 1.46924 * 108.77792 * 305.37046 * 13 12 11 15 14 C 1.34778 * 120.62859 * 233.62913 * 14 13 12 16 15 O 1.21591 * 120.00453 * 357.62387 * 15 14 13 17 16 C 1.47514 * 119.99510 * 177.62140 * 15 14 13 18 17 N 1.31172 * 122.58074 * 7.41341 * 17 15 14 19 18 S 1.56197 * 108.93279 * 179.97438 * 18 17 15 20 19 N 1.69339 * 97.40303 * 359.97438 * 19 18 17 21 20 C 1.30930 * 106.29715 * 359.75328 * 20 19 18 22 21 O 1.35790 * 123.73964 * 180.02562 * 21 20 19 23 22 C 1.46929 * 118.73767 * 53.60516 * 14 13 12 24 23 C 1.53032 * 109.46345 * 205.00643 * 11 10 2 25 24 H 1.09000 * 109.47019 * 120.00500 * 3 2 1 26 25 H 1.08995 * 109.47533 * 240.00635 * 3 2 1 27 26 H 0.97008 * 119.99731 * 180.02562 * 10 2 1 28 27 H 1.09007 * 109.45639 * 324.97732 * 11 10 2 29 28 H 1.08996 * 109.50268 * 301.34174 * 12 11 10 30 29 H 1.09005 * 109.49857 * 61.44027 * 12 11 10 31 30 H 1.09004 * 109.58288 * 65.15449 * 13 12 11 32 31 H 1.09000 * 109.58823 * 185.57981 * 13 12 11 33 32 H 1.09000 * 109.58687 * 66.18006 * 23 14 13 34 33 H 1.09004 * 109.58214 * 186.60519 * 23 14 13 35 34 H 1.09007 * 109.49901 * 298.56348 * 24 11 10 36 35 H 1.08995 * 109.50055 * 58.65988 * 24 11 10 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 1.9662 1.3051 0.0000 4 9 -0.2563 3.9045 0.0017 5 9 -0.0758 1.9413 -1.1375 6 9 1.6556 3.4204 1.1391 7 9 -0.0750 1.9407 1.1393 8 9 1.6548 3.4210 -1.1378 9 7 1.8867 -1.1671 0.0054 10 6 1.1543 -2.4359 0.0119 11 6 0.7885 -2.8207 -1.4235 12 6 -0.0070 -4.1298 -1.4100 13 7 0.7708 -5.1485 -0.6917 14 6 1.0394 -6.3382 -1.2652 15 8 0.6005 -6.5935 -2.3701 16 6 1.8658 -7.3307 -0.5525 17 7 2.2465 -7.1696 0.6924 18 16 3.1013 -8.4033 1.1247 19 7 3.0202 -9.2490 -0.3401 20 6 2.2967 -8.5156 -1.1482 21 8 2.0056 -8.8659 -2.4275 22 6 1.2507 -4.8453 0.6636 23 6 2.0321 -3.5282 0.6268 24 1 2.5929 1.3629 0.8899 25 1 2.5928 1.3630 -0.8900 26 1 2.8568 -1.1670 0.0058 27 1 0.2441 -2.3267 0.6016 28 1 0.1827 -2.0315 -1.8686 29 1 1.6990 -2.9544 -2.0076 30 1 -0.9596 -3.9732 -0.9038 31 1 -0.1846 -4.4600 -2.4334 32 1 0.4007 -4.7471 1.3388 33 1 1.9030 -5.6478 1.0081 34 1 2.9310 -3.6553 0.0234 35 1 2.3116 -3.2426 1.6408 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300031708238.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 12:14:19 Heat of formation + Delta-G solvation = 247.025192 kcal Electronic energy + Delta-G solvation = -33204.161259 eV Core-core repulsion = 27373.304973 eV Total energy + Delta-G solvation = -5830.856286 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 32.30 seconds Orbital eigenvalues (eV) -44.27042 -44.02808 -43.99330 -43.82558 -43.30693 -41.82716 -41.14447 -39.66374 -38.37656 -36.06950 -34.82881 -33.09620 -32.48810 -31.80198 -30.34026 -27.66114 -25.38560 -24.50214 -22.64517 -21.93096 -21.30415 -20.19622 -19.79340 -18.76812 -17.89426 -17.41679 -17.29372 -16.88311 -16.77303 -15.69949 -15.57542 -15.37806 -15.28252 -14.95855 -14.95655 -14.86812 -14.61434 -14.55185 -14.37442 -14.12964 -14.10175 -13.94373 -13.87693 -13.72721 -13.64924 -13.41179 -13.38006 -13.32912 -13.22297 -12.98006 -12.60756 -12.37157 -12.13406 -12.09149 -11.99337 -11.72443 -11.69889 -11.44755 -11.20968 -10.98622 -10.65832 -10.54534 -10.30831 -9.85363 -9.72175 -8.54365 -5.03671 -4.59132 -2.79833 -0.47307 0.75079 1.01112 1.20953 1.31610 1.57469 2.01190 2.48307 2.90345 3.12194 3.22780 3.60187 3.67507 3.85939 3.93499 4.05113 4.09002 4.28305 4.41693 4.56070 4.59958 4.75046 4.80283 4.94224 5.02929 5.08964 5.22730 5.31488 5.75689 6.06310 6.14665 6.42610 6.77267 7.11240 7.20029 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.024725 B = 0.002209 C = 0.002116 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1132.193440 B =12673.993404 C =13226.797636 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.508 6.508 2 C 0.457 3.543 3 C 0.372 3.628 4 F -0.227 7.227 5 F -0.131 7.131 6 F -0.181 7.181 7 F -0.128 7.128 8 F -0.185 7.185 9 N -0.684 5.684 10 C 0.159 3.841 11 C -0.134 4.134 12 C 0.111 3.889 13 N -0.595 5.595 14 C 0.596 3.404 15 O -0.562 6.562 16 C -0.076 4.076 17 N -0.450 5.450 18 S 0.499 5.501 19 N -0.639 5.639 20 C 0.354 3.646 21 O -0.735 6.735 22 C 0.057 3.943 23 C -0.125 4.125 24 H 0.249 0.751 25 H 0.243 0.757 26 H 0.432 0.568 27 H 0.092 0.908 28 H 0.084 0.916 29 H 0.074 0.926 30 H 0.081 0.919 31 H 0.068 0.932 32 H 0.079 0.921 33 H 0.151 0.849 34 H 0.079 0.921 35 H 0.121 0.879 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.389 21.370 12.339 26.064 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 -0.381 6.381 2 C 0.239 3.761 3 C 0.328 3.672 4 F -0.227 7.227 5 F -0.130 7.130 6 F -0.180 7.180 7 F -0.126 7.126 8 F -0.183 7.183 9 N -0.340 5.340 10 C 0.055 3.945 11 C -0.174 4.174 12 C -0.012 4.012 13 N -0.329 5.329 14 C 0.380 3.620 15 O -0.439 6.439 16 C -0.264 4.264 17 N -0.299 5.299 18 S 0.543 5.457 19 N -0.512 5.512 20 C 0.139 3.861 21 O -0.647 6.647 22 C -0.068 4.068 23 C -0.164 4.164 24 H 0.265 0.735 25 H 0.260 0.740 26 H 0.272 0.728 27 H 0.110 0.890 28 H 0.102 0.898 29 H 0.093 0.907 30 H 0.100 0.900 31 H 0.087 0.913 32 H 0.097 0.903 33 H 0.167 0.833 34 H 0.098 0.902 35 H 0.139 0.861 Dipole moment (debyes) X Y Z Total from point charges 8.104 20.469 12.895 25.514 hybrid contribution -1.282 0.590 -1.884 2.354 sum 6.822 21.059 11.011 24.724 Atomic orbital electron populations 1.91118 1.14389 1.86541 1.46068 1.20688 0.89746 0.85782 0.79835 1.32826 0.62445 0.54477 1.17412 2.00000 1.99986 1.99981 1.22768 1.99912 1.97739 1.92828 1.22510 1.99918 1.89055 1.97848 1.31131 1.99910 1.97775 1.92200 1.22764 1.99919 1.89611 1.97856 1.30958 1.45551 1.11851 1.02095 1.74471 1.21022 0.96501 0.81108 0.95820 1.22233 1.01280 0.95851 0.98004 1.21642 0.94597 0.86956 0.97992 1.47975 1.53876 1.13018 1.18017 1.17194 0.79116 0.81568 0.84098 1.90770 1.53218 1.78308 1.21573 1.22491 1.11257 1.01086 0.91545 1.72089 1.16021 1.26763 1.14977 1.81178 1.42042 1.02463 1.20046 1.77096 1.36257 1.32044 1.05830 1.21142 0.85940 0.87125 0.91935 1.93858 1.74604 1.83154 1.13090 1.23296 1.01374 1.00870 0.81258 1.22163 0.98317 0.91882 1.04005 0.73472 0.74029 0.72822 0.88957 0.89787 0.90710 0.90044 0.91297 0.90291 0.83335 0.90233 0.86127 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 707. 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 -0.51 -9.62 12.13 -3.03 -0.04 -9.66 16 2 C 0.46 2.38 7.12 87.66 0.62 3.01 16 3 C 0.37 -0.97 5.47 71.24 0.39 -0.58 16 4 F -0.23 -7.97 16.66 44.97 0.75 -7.22 16 5 F -0.13 -3.41 13.71 44.97 0.62 -2.80 16 6 F -0.18 -3.45 15.87 44.97 0.71 -2.74 16 7 F -0.13 -3.20 13.71 44.97 0.62 -2.59 16 8 F -0.18 -3.68 15.88 44.97 0.71 -2.97 16 9 N -0.68 -0.40 5.08 -442.43 -2.25 -2.64 16 10 C 0.16 1.61 2.41 45.01 0.11 1.72 16 11 C -0.13 -2.25 5.65 30.67 0.17 -2.07 16 12 C 0.11 2.89 6.43 86.36 0.55 3.45 16 13 N -0.59 -18.79 2.97 -822.68 -2.45 -21.24 16 14 C 0.60 27.73 7.68 86.69 0.67 28.40 16 15 O -0.56 -31.96 15.17 13.25 0.20 -31.76 16 16 C -0.08 -3.71 6.56 41.98 0.28 -3.43 16 17 N -0.45 -16.86 7.33 -77.91 -0.57 -17.43 16 18 S 0.50 18.34 24.20 -56.49 -1.37 16.98 16 19 N -0.64 -34.55 12.18 -177.21 -2.16 -36.70 16 20 C 0.35 21.59 8.18 85.12 0.70 22.28 16 21 O -0.73 -54.68 17.66 -73.95 -1.31 -55.99 16 22 C 0.06 1.25 6.24 86.36 0.54 1.79 16 23 C -0.12 -1.32 5.55 30.67 0.17 -1.15 16 24 H 0.25 -3.87 7.65 -2.39 -0.02 -3.88 16 25 H 0.24 -3.49 7.65 -2.39 -0.02 -3.50 16 26 H 0.43 -3.94 8.60 -92.70 -0.80 -4.74 16 27 H 0.09 1.22 7.58 -2.38 -0.02 1.20 16 28 H 0.08 1.41 8.14 -2.39 -0.02 1.39 16 29 H 0.07 1.26 8.14 -2.38 -0.02 1.24 16 30 H 0.08 1.90 8.14 -2.38 -0.02 1.88 16 31 H 0.07 2.22 7.01 -2.39 -0.02 2.21 16 32 H 0.08 1.50 8.14 -2.39 -0.02 1.48 16 33 H 0.15 3.91 3.53 -87.00 -0.31 3.61 16 34 H 0.08 0.85 8.14 -2.38 -0.02 0.83 16 35 H 0.12 0.47 8.14 -2.39 -0.02 0.45 16 Total: -1.00 -117.57 324.72 -3.62 -121.19 By element: Atomic # 1 Polarization: 3.46 SS G_CDS: -1.29 Total: 2.16 kcal Atomic # 6 Polarization: 49.22 SS G_CDS: 4.20 Total: 53.41 kcal Atomic # 7 Polarization: -70.60 SS G_CDS: -7.42 Total: -78.02 kcal Atomic # 8 Polarization: -96.27 SS G_CDS: -1.14 Total: -97.41 kcal Atomic # 9 Polarization: -21.72 SS G_CDS: 3.41 Total: -18.31 kcal Atomic # 16 Polarization: 18.34 SS G_CDS: -1.37 Total: 16.98 kcal Total: -117.57 -3.62 -121.19 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. REAL300031708238.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 368.210 kcal (2) G-P(sol) polarization free energy of solvation -117.569 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 250.641 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.616 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -121.185 kcal (6) G-S(sol) free energy of system = (1) + (5) 247.025 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 32.30 seconds