Wall clock time and date at job start Wed Jan 15 2020 13:11:43 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 1.50700 * 120.00336 * 2 1 4 Xx 1.81004 * 109.46640 * 0.02562 * 3 2 1 5 4 F 4.17169 * 69.38408 * 0.02562 * 2 1 3 6 5 F 1.60998 * 90.00071 * 44.99912 * 4 3 2 7 6 F 1.60995 * 89.99886 * 224.99422 * 4 3 2 8 7 F 1.61001 * 89.99691 * 134.99804 * 4 3 2 9 8 F 1.60994 * 90.00037 * 314.99851 * 4 3 2 10 9 N 1.34782 * 119.99799 * 179.73188 * 2 1 3 11 10 C 1.46499 * 119.99843 * 359.97438 * 10 2 1 12 11 C 1.53007 * 109.46901 * 175.02859 * 11 10 2 13 12 C 1.54327 * 109.88216 * 67.87222 * 12 11 10 14 13 C 1.55159 * 102.93896 * 141.61166 * 13 12 11 15 14 C 1.54908 * 101.58234 * 324.49646 * 14 13 12 16 15 N 1.47016 * 109.88055 * 185.68045 * 12 11 10 17 16 C 1.34776 * 125.65027 * 61.62256 * 16 12 11 18 17 O 1.21595 * 119.99763 * 5.27743 * 17 16 12 19 18 C 1.47515 * 120.00155 * 185.28014 * 17 16 12 20 19 N 1.31172 * 122.57889 * 0.28812 * 19 17 16 21 20 S 1.56191 * 108.93643 * 179.97438 * 20 19 17 22 21 N 1.69339 * 97.40061 * 359.97438 * 21 20 19 23 22 C 1.30922 * 106.29706 * 359.75625 * 22 21 20 24 23 O 1.35793 * 123.73908 * 179.97438 * 23 22 21 25 24 H 1.08995 * 109.46683 * 119.99972 * 3 2 1 26 25 H 1.09001 * 109.47273 * 240.00629 * 3 2 1 27 26 H 0.97004 * 119.99750 * 179.97438 * 10 2 1 28 27 H 1.09006 * 109.47138 * 295.02627 * 11 10 2 29 28 H 1.08997 * 109.47114 * 55.02622 * 11 10 2 30 29 H 1.08995 * 109.87159 * 306.69738 * 12 11 10 31 30 H 1.09003 * 110.71689 * 259.97570 * 13 12 11 32 31 H 1.09000 * 110.72064 * 23.24461 * 13 12 11 33 32 H 1.08997 * 111.00007 * 82.57189 * 14 13 12 34 33 H 1.08998 * 110.99738 * 206.41977 * 14 13 12 35 34 H 1.08999 * 110.36529 * 155.85360 * 15 14 13 36 35 H 1.08998 * 110.36328 * 278.17340 * 15 14 13 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 -0.2561 3.9045 0.0017 5 9 -0.0747 1.9407 1.1393 6 9 1.6550 3.4209 -1.1377 7 9 1.6559 3.4203 1.1391 8 9 -0.0756 1.9413 -1.1375 9 7 1.8867 -1.1673 0.0055 10 6 1.1541 -2.4359 0.0120 11 6 2.1436 -3.5968 -0.1077 12 6 2.9993 -3.6912 1.1731 13 6 3.1359 -5.2218 1.3876 14 6 1.7526 -5.7278 0.9077 15 7 1.4124 -4.8655 -0.2387 16 6 0.5702 -5.1870 -1.2406 17 8 0.4361 -4.4352 -2.1868 18 6 -0.1889 -6.4507 -1.1892 19 7 -0.0874 -7.2956 -0.1910 20 16 -1.0239 -8.5157 -0.4623 21 7 -1.6382 -7.9924 -1.9511 22 6 -1.0748 -6.8360 -2.1949 23 8 -1.3187 -6.0981 -3.3084 24 1 2.5930 1.3627 0.8900 25 1 2.5930 1.3628 -0.8900 26 1 2.8567 -1.1672 0.0051 27 1 0.5963 -2.5286 0.9439 28 1 0.4620 -2.4601 -0.8297 29 1 2.7861 -3.4480 -0.9755 30 1 3.9770 -3.2347 1.0181 31 1 2.4854 -3.2280 2.0153 32 1 3.9369 -5.6325 0.7731 33 1 3.2939 -5.4561 2.4404 34 1 1.8180 -6.7692 0.5929 35 1 1.0121 -5.6157 1.6996 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 REAL300032079225.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 13:11:43 Heat of formation + Delta-G solvation = 233.919757 kcal Electronic energy + Delta-G solvation = -33255.492834 eV Core-core repulsion = 27424.068254 eV Total energy + Delta-G solvation = -5831.424580 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 35.01 seconds Orbital eigenvalues (eV) -44.26313 -44.09895 -43.92352 -43.83511 -43.21362 -41.79997 -41.15739 -39.91401 -38.36660 -36.36152 -34.86978 -32.81029 -32.29590 -32.02936 -29.97096 -27.48925 -26.18781 -23.97398 -22.62459 -22.08639 -21.19357 -20.20990 -19.67060 -18.89609 -18.06373 -17.83305 -17.49063 -16.87188 -16.64160 -16.04751 -15.59923 -15.34239 -15.25204 -14.99498 -14.90935 -14.71276 -14.60806 -14.53666 -14.24976 -14.06984 -14.02954 -13.94240 -13.82369 -13.70632 -13.62077 -13.59014 -13.41188 -13.36792 -13.17691 -13.05802 -12.62887 -12.48175 -12.25282 -12.01196 -11.89206 -11.66437 -11.61738 -11.55798 -11.19022 -11.08386 -11.02733 -10.61468 -10.57705 -9.92054 -9.78212 -8.59708 -5.02329 -4.55508 -2.83857 -0.45692 0.72875 0.83323 1.02751 1.28938 1.51460 1.95137 2.44031 2.85715 3.06706 3.18570 3.41485 3.51505 3.81089 3.84627 4.03421 4.06225 4.30739 4.39805 4.56949 4.60306 4.73520 4.80204 4.97257 5.01285 5.08220 5.19296 5.41740 5.52216 5.87995 6.14791 6.38642 6.63836 7.06034 7.13948 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.016474 B = 0.002529 C = 0.002328 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1699.206594 B =11070.767151 C =12025.935069 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 -0.133 7.133 6 F -0.186 7.186 7 F -0.179 7.179 8 F -0.141 7.141 9 N -0.671 5.671 10 C 0.117 3.883 11 C 0.123 3.877 12 C -0.114 4.114 13 C -0.121 4.121 14 C 0.097 3.903 15 N -0.602 5.602 16 C 0.612 3.388 17 O -0.551 6.551 18 C -0.084 4.084 19 N -0.457 5.457 20 S 0.504 5.496 21 N -0.645 5.645 22 C 0.354 3.646 23 O -0.733 6.733 24 H 0.264 0.736 25 H 0.251 0.749 26 H 0.438 0.562 27 H 0.076 0.924 28 H 0.036 0.964 29 H 0.093 0.907 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 0.067 0.933 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 24.111 7.477 17.522 30.729 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 -0.131 7.131 6 F -0.185 7.185 7 F -0.178 7.178 8 F -0.140 7.140 9 N -0.328 5.328 10 C -0.008 4.008 11 C 0.020 3.980 12 C -0.151 4.151 13 C -0.159 4.159 14 C -0.025 4.025 15 N -0.337 5.337 16 C 0.396 3.604 17 O -0.428 6.428 18 C -0.272 4.272 19 N -0.306 5.306 20 S 0.544 5.456 21 N -0.519 5.519 22 C 0.138 3.862 23 O -0.646 6.646 24 H 0.280 0.720 25 H 0.268 0.732 26 H 0.280 0.720 27 H 0.095 0.905 28 H 0.055 0.945 29 H 0.111 0.889 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 22.645 6.426 17.486 29.323 hybrid contribution -0.941 1.587 -1.544 2.406 sum 21.704 8.012 15.941 28.096 Atomic orbital electron populations 1.91104 1.15632 1.85747 1.47051 1.20971 0.89502 0.86341 0.79177 1.32578 0.60468 0.54194 1.18507 1.99999 1.63342 1.60920 1.99996 1.99922 1.76212 1.39434 1.97566 1.99916 1.39572 1.83539 1.95445 1.99916 1.39298 1.83077 1.95475 1.99923 1.76970 1.39700 1.97408 1.45157 1.11964 1.02006 1.73630 1.21700 0.95369 0.81662 1.02085 1.22057 0.92154 0.81292 1.02508 1.22921 1.01090 0.97262 0.93833 1.22837 0.93987 0.95315 1.03725 1.22708 0.98088 0.95115 0.86621 1.48241 1.43884 1.18114 1.23508 1.16667 0.78678 0.83305 0.81739 1.90789 1.65892 1.51562 1.34522 1.22518 1.08638 1.00672 0.95386 1.72270 1.22758 1.08311 1.27254 1.81020 1.27334 1.22841 1.14359 1.77079 1.37577 1.19936 1.17267 1.21190 0.86494 0.87152 0.91375 1.93852 1.79079 1.61276 1.30386 0.71981 0.73227 0.72035 0.90535 0.94534 0.88933 0.84726 0.88385 0.89932 0.86708 0.90670 0.91424 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 763. 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 -15.23 16 2 C 0.46 5.52 7.15 87.66 0.63 6.15 16 3 C 0.39 0.41 5.47 71.24 0.39 0.80 16 4 F -0.24 -9.76 16.66 44.97 0.75 -9.01 16 5 F -0.13 -4.07 13.71 44.97 0.62 -3.46 16 6 F -0.19 -4.44 15.87 44.97 0.71 -3.73 16 7 F -0.18 -3.91 15.87 44.97 0.71 -3.19 16 8 F -0.14 -4.78 13.71 44.97 0.62 -4.16 16 9 N -0.67 -4.38 5.42 -463.04 -2.51 -6.89 16 10 C 0.12 2.37 5.09 86.38 0.44 2.81 16 11 C 0.12 2.15 2.91 45.35 0.13 2.28 16 12 C -0.11 -0.53 6.13 31.78 0.19 -0.33 16 13 C -0.12 -1.09 7.08 31.99 0.23 -0.87 16 14 C 0.10 2.14 5.83 86.85 0.51 2.65 16 15 N -0.60 -18.31 3.06 -791.80 -2.43 -20.74 16 16 C 0.61 28.81 7.55 86.69 0.65 29.46 16 17 O -0.55 -30.97 14.90 13.47 0.20 -30.77 16 18 C -0.08 -4.35 6.62 41.98 0.28 -4.08 16 19 N -0.46 -19.02 8.19 -77.92 -0.64 -19.66 16 20 S 0.50 20.53 24.20 -56.49 -1.37 19.17 16 21 N -0.65 -37.11 12.18 -177.23 -2.16 -39.27 16 22 C 0.35 22.66 8.19 85.12 0.70 23.35 16 23 O -0.73 -56.40 17.64 -73.74 -1.30 -57.70 16 24 H 0.26 -3.79 7.65 -2.39 -0.02 -3.81 16 25 H 0.25 -2.89 7.65 -2.39 -0.02 -2.91 16 26 H 0.44 -3.00 8.29 -92.71 -0.77 -3.76 16 27 H 0.08 1.63 8.01 -2.38 -0.02 1.61 16 28 H 0.04 1.25 6.87 -2.39 -0.02 1.24 16 29 H 0.09 1.51 8.14 -2.39 -0.02 1.49 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 0.46 16 34 H 0.07 1.99 6.39 -2.39 -0.02 1.98 16 35 H 0.07 1.49 8.14 -2.39 -0.02 1.47 16 Total: -1.00 -130.70 329.20 -3.65 -134.35 By element: Atomic # 1 Polarization: -0.96 SS G_CDS: -0.97 Total: -1.93 kcal Atomic # 6 Polarization: 58.08 SS G_CDS: 4.14 Total: 62.23 kcal Atomic # 7 Polarization: -78.83 SS G_CDS: -7.73 Total: -86.56 kcal Atomic # 8 Polarization: -102.57 SS G_CDS: -1.14 Total: -103.70 kcal Atomic # 9 Polarization: -26.97 SS G_CDS: 3.41 Total: -23.56 kcal Atomic # 16 Polarization: 20.53 SS G_CDS: -1.37 Total: 19.17 kcal Total: -130.70 -3.65 -134.35 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. REAL300032079225.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 368.272 kcal (2) G-P(sol) polarization free energy of solvation -130.700 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 237.571 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.652 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -134.352 kcal (6) G-S(sol) free energy of system = (1) + (5) 233.920 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 35.01 seconds