Wall clock time and date at job start Wed Jan 15 2020 14:04:02 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 1.21279 * 1 3 3 C 1.50704 * 120.00217 * 2 1 4 Xx 1.80997 * 109.46901 * 0.02562 * 3 2 1 5 4 F 4.17169 * 69.38545 * 0.02562 * 2 1 3 6 5 F 1.60994 * 90.00162 * 315.00035 * 4 3 2 7 6 F 1.61001 * 90.00068 * 134.99976 * 4 3 2 8 7 F 1.61003 * 90.00173 * 44.99851 * 4 3 2 9 8 F 1.61003 * 89.99827 * 224.99851 * 4 3 2 10 9 N 1.34778 * 119.99693 * 179.72532 * 2 1 3 11 10 C 1.46497 * 120.00098 * 0.02562 * 10 2 1 12 11 C 1.52997 * 109.47363 * 175.02462 * 11 10 2 13 12 H 1.09009 * 109.87293 * 306.69668 * 12 11 10 14 13 C 1.54331 * 109.88213 * 67.70952 * 12 11 10 15 14 C 1.55154 * 102.93975 * 141.61571 * 14 12 11 16 15 C 1.54909 * 101.58209 * 324.49658 * 15 14 12 17 16 N 1.47021 * 109.88575 * 185.67913 * 12 11 10 18 17 C 1.34770 * 125.82110 * 61.52606 * 17 12 11 19 18 O 1.21600 * 120.00003 * 5.44185 * 18 17 12 20 19 C 1.47514 * 120.00200 * 185.43594 * 18 17 12 21 20 N 1.31180 * 122.57663 * 0.29653 * 20 18 17 22 21 S 1.56187 * 108.93557 * 179.97438 * 21 20 18 23 22 N 1.69344 * 97.39935 * 359.97438 * 22 21 20 24 23 C 1.30920 * 106.29859 * 359.75225 * 23 22 21 25 24 O 1.35791 * 123.74009 * 179.97438 * 24 23 22 26 25 H 1.08993 * 109.46878 * 120.00229 * 3 2 1 27 26 H 1.09002 * 109.46842 * 240.00222 * 3 2 1 28 27 H 0.96997 * 119.99915 * 179.97438 * 10 2 1 29 28 H 1.09004 * 109.47032 * 295.02179 * 11 10 2 30 29 H 1.08995 * 109.47306 * 55.02225 * 11 10 2 31 30 H 1.09001 * 110.72062 * 259.97608 * 14 12 11 32 31 H 1.08996 * 110.71856 * 23.24642 * 14 12 11 33 32 H 1.09003 * 111.00814 * 82.57132 * 15 14 12 34 33 H 1.09003 * 111.00332 * 206.42590 * 15 14 12 35 34 H 1.09003 * 110.36799 * 155.85623 * 16 15 14 36 35 H 1.09002 * 110.36761 * 278.17305 * 16 15 14 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 1.9664 1.3051 0.0000 4 9 -0.2560 3.9046 0.0017 5 9 -0.0756 1.9413 -1.1375 6 9 1.6559 3.4204 1.1390 7 9 -0.0747 1.9408 1.1394 8 9 1.6551 3.4209 -1.1378 9 7 1.8866 -1.1672 0.0056 10 6 1.1541 -2.4359 0.0111 11 6 2.1436 -3.5967 -0.1083 12 1 2.7868 -3.4476 -0.9756 13 6 3.0012 -3.6891 1.1714 14 6 3.1384 -5.2193 1.3880 15 6 1.7546 -5.7263 0.9108 16 7 1.4125 -4.8654 -0.2402 17 6 0.5690 -5.1894 -1.2401 18 8 0.4340 -4.4404 -2.1884 19 6 -0.1904 -6.4529 -1.1843 20 7 -0.0880 -7.2949 -0.1836 21 16 -1.0251 -8.5156 -0.4504 22 7 -1.6409 -7.9963 -1.9400 23 6 -1.0776 -6.8407 -2.1877 24 8 -1.3226 -6.1059 -3.3031 25 1 2.5930 1.3628 0.8899 26 1 2.5930 1.3628 -0.8900 27 1 2.8566 -1.1673 0.0052 28 1 0.5956 -2.5289 0.9426 29 1 0.4626 -2.4599 -0.8311 30 1 3.9785 -3.2327 1.0145 31 1 2.4883 -3.2247 2.0137 32 1 3.9386 -5.6309 0.7729 33 1 3.2979 -5.4521 2.4409 34 1 1.8197 -6.7682 0.5974 35 1 1.0151 -5.6133 1.7036 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 REAL300032375333.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 14:04:02 Heat of formation + Delta-G solvation = 234.000420 kcal Electronic energy + Delta-G solvation = -33252.455899 eV Core-core repulsion = 27421.034817 eV Total energy + Delta-G solvation = -5831.421083 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 31.05 seconds Orbital eigenvalues (eV) -44.26313 -44.09917 -43.92352 -43.83527 -43.21398 -41.78958 -41.15645 -39.90621 -38.36377 -36.35706 -34.86935 -32.80532 -32.29703 -32.02766 -29.96690 -27.48845 -26.18899 -23.97487 -22.62273 -22.08361 -21.18989 -20.20985 -19.66855 -18.89580 -18.06022 -17.83059 -17.49047 -16.87017 -16.63970 -16.04646 -15.59996 -15.34209 -15.25111 -14.99505 -14.90816 -14.71485 -14.60779 -14.53665 -14.25245 -14.06991 -14.02835 -13.93496 -13.82268 -13.70580 -13.62079 -13.59008 -13.41290 -13.36817 -13.17643 -13.05450 -12.62871 -12.48135 -12.25292 -12.01077 -11.89001 -11.66435 -11.61661 -11.55713 -11.19117 -11.08405 -11.02748 -10.61487 -10.57750 -9.92073 -9.78427 -8.59713 -5.02359 -4.55526 -2.83872 -0.45698 0.72861 0.83304 1.02687 1.28928 1.51555 1.94684 2.44096 2.85679 3.06709 3.18555 3.41110 3.51612 3.81070 3.84610 4.03305 4.06302 4.30744 4.39816 4.56924 4.60240 4.73483 4.80133 4.97358 5.01281 5.08203 5.19304 5.41739 5.51866 5.87979 6.14730 6.38385 6.63822 7.06075 7.14081 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.016469 B = 0.002528 C = 0.002327 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1699.717932 B =11074.442261 C =12028.090148 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.519 6.519 2 C 0.456 3.544 3 C 0.385 3.615 4 F -0.243 7.243 5 F -0.141 7.141 6 F -0.179 7.179 7 F -0.133 7.133 8 F -0.186 7.186 9 N -0.671 5.671 10 C 0.117 3.883 11 C 0.123 3.877 12 H 0.092 0.908 13 C -0.114 4.114 14 C -0.121 4.121 15 C 0.097 3.903 16 N -0.603 5.603 17 C 0.612 3.388 18 O -0.552 6.552 19 C -0.084 4.084 20 N -0.457 5.457 21 S 0.505 5.495 22 N -0.645 5.645 23 C 0.354 3.646 24 O -0.733 6.733 25 H 0.264 0.736 26 H 0.251 0.749 27 H 0.438 0.562 28 H 0.076 0.924 29 H 0.036 0.964 30 H 0.135 0.865 31 H 0.098 0.902 32 H 0.082 0.918 33 H 0.115 0.885 34 H 0.075 0.925 35 H 0.068 0.932 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 24.131 7.510 17.523 30.753 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 -0.395 6.395 2 C 0.240 3.760 3 C 0.343 3.657 4 F -0.243 7.243 5 F -0.140 7.140 6 F -0.178 7.178 7 F -0.131 7.131 8 F -0.185 7.185 9 N -0.328 5.328 10 C -0.008 4.008 11 C 0.020 3.980 12 H 0.110 0.890 13 C -0.151 4.151 14 C -0.159 4.159 15 C -0.025 4.025 16 N -0.338 5.338 17 C 0.396 3.604 18 O -0.428 6.428 19 C -0.272 4.272 20 N -0.306 5.306 21 S 0.545 5.455 22 N -0.519 5.519 23 C 0.138 3.862 24 O -0.646 6.646 25 H 0.280 0.720 26 H 0.268 0.732 27 H 0.280 0.720 28 H 0.095 0.905 29 H 0.055 0.945 30 H 0.153 0.847 31 H 0.116 0.884 32 H 0.101 0.899 33 H 0.133 0.867 34 H 0.093 0.907 35 H 0.086 0.914 Dipole moment (debyes) X Y Z Total from point charges 22.665 6.459 17.487 29.347 hybrid contribution -0.943 1.586 -1.550 2.409 sum 21.723 8.045 15.938 28.118 Atomic orbital electron populations 1.91104 1.15632 1.85747 1.47051 1.20971 0.89502 0.86341 0.79176 1.32579 0.60469 0.54194 1.18508 1.99999 1.63351 1.60907 1.99996 1.99923 1.76968 1.39696 1.97408 1.99916 1.39293 1.83085 1.95472 1.99922 1.76216 1.39440 1.97564 1.99916 1.39580 1.83530 1.95444 1.45155 1.11964 1.02005 1.73630 1.21697 0.95371 0.81666 1.02079 1.22050 0.92152 0.81286 1.02525 0.88955 1.22922 1.01055 0.97271 0.93851 1.22836 0.93972 0.95317 1.03738 1.22769 0.98072 0.95145 0.86533 1.48311 1.43846 1.18137 1.23523 1.16658 0.78658 0.83289 0.81748 1.90790 1.65921 1.51728 1.34359 1.22517 1.08612 1.00719 0.95361 1.72271 1.22786 1.08351 1.27187 1.81020 1.27254 1.22848 1.14419 1.77079 1.37563 1.20032 1.17185 1.21186 0.86499 0.87138 0.91384 1.93852 1.79076 1.61468 1.30198 0.71982 0.73226 0.72037 0.90538 0.94548 0.84722 0.88378 0.89934 0.86690 0.90680 0.91375 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 691. 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 -0.52 -15.19 12.46 -3.03 -0.04 -15.22 16 2 C 0.46 5.52 7.15 87.66 0.63 6.14 16 3 C 0.39 0.40 5.47 71.24 0.39 0.79 16 4 F -0.24 -9.76 16.66 44.97 0.75 -9.01 16 5 F -0.14 -4.77 13.71 44.97 0.62 -4.16 16 6 F -0.18 -3.91 15.87 44.97 0.71 -3.19 16 7 F -0.13 -4.08 13.71 44.97 0.62 -3.46 16 8 F -0.19 -4.44 15.88 44.97 0.71 -3.73 16 9 N -0.67 -4.37 5.42 -463.07 -2.51 -6.88 16 10 C 0.12 2.37 5.09 86.38 0.44 2.81 16 11 C 0.12 2.15 2.91 45.34 0.13 2.28 16 12 H 0.09 1.51 8.14 -2.38 -0.02 1.49 16 13 C -0.11 -0.52 6.12 31.78 0.19 -0.33 16 14 C -0.12 -1.09 7.08 31.99 0.23 -0.86 16 15 C 0.10 2.14 5.84 86.79 0.51 2.65 16 16 N -0.60 -18.34 3.07 -790.96 -2.43 -20.77 16 17 C 0.61 28.84 7.56 86.69 0.65 29.50 16 18 O -0.55 -31.02 14.92 13.46 0.20 -30.82 16 19 C -0.08 -4.35 6.62 41.98 0.28 -4.08 16 20 N -0.46 -19.02 8.19 -77.91 -0.64 -19.65 16 21 S 0.50 20.54 24.20 -56.49 -1.37 19.17 16 22 N -0.65 -37.11 12.18 -177.23 -2.16 -39.27 16 23 C 0.35 22.66 8.19 85.12 0.70 23.36 16 24 O -0.73 -56.42 17.64 -73.72 -1.30 -57.72 16 25 H 0.26 -3.79 7.65 -2.39 -0.02 -3.81 16 26 H 0.25 -2.89 7.65 -2.39 -0.02 -2.91 16 27 H 0.44 -3.00 8.28 -92.71 -0.77 -3.77 16 28 H 0.08 1.63 8.01 -2.38 -0.02 1.61 16 29 H 0.04 1.25 6.88 -2.39 -0.02 1.23 16 30 H 0.13 -0.60 8.14 -2.39 -0.02 -0.62 16 31 H 0.10 0.24 7.76 -2.39 -0.02 0.22 16 32 H 0.08 0.72 8.14 -2.39 -0.02 0.70 16 33 H 0.11 0.47 8.14 -2.39 -0.02 0.45 16 34 H 0.07 1.99 6.40 -2.39 -0.02 1.97 16 35 H 0.07 1.49 8.14 -2.39 -0.02 1.48 16 Total: -1.00 -130.76 329.26 -3.65 -134.42 By element: Atomic # 1 Polarization: -1.00 SS G_CDS: -0.97 Total: -1.97 kcal Atomic # 6 Polarization: 58.12 SS G_CDS: 4.15 Total: 62.26 kcal Atomic # 7 Polarization: -78.84 SS G_CDS: -7.73 Total: -86.58 kcal Atomic # 8 Polarization: -102.62 SS G_CDS: -1.14 Total: -103.76 kcal Atomic # 9 Polarization: -26.96 SS G_CDS: 3.41 Total: -23.55 kcal Atomic # 16 Polarization: 20.54 SS G_CDS: -1.37 Total: 19.17 kcal Total: -130.76 -3.65 -134.42 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. REAL300032375333.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 368.419 kcal (2) G-P(sol) polarization free energy of solvation -130.764 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 237.655 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.654 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -134.419 kcal (6) G-S(sol) free energy of system = (1) + (5) 234.000 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 31.05 seconds