Wall clock time and date at job start Wed Jan 15 2020 11:49:58 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 1.21289 * 1 3 3 C 1.50696 * 120.00022 * 2 1 4 Xx 1.80991 * 109.47243 * 359.97438 * 3 2 1 5 4 F 4.17173 * 69.38525 * 359.97438 * 2 1 3 6 5 F 1.61000 * 89.99958 * 135.00525 * 4 3 2 7 6 F 1.60995 * 90.00316 * 315.00367 * 4 3 2 8 7 F 1.60998 * 90.00044 * 225.00272 * 4 3 2 9 8 F 1.60994 * 90.00230 * 45.00436 * 4 3 2 10 9 N 1.34775 * 119.99436 * 179.71705 * 2 1 3 11 10 C 1.46967 * 120.59158 * 180.28480 * 10 2 1 12 11 C 1.53370 * 108.63756 * 124.75168 * 11 10 2 13 12 N 1.46968 * 108.63568 * 49.42077 * 12 11 10 14 13 C 1.34773 * 120.59016 * 124.79709 * 13 12 11 15 14 O 1.21597 * 119.99975 * 174.79114 * 14 13 12 16 15 C 1.47508 * 120.00279 * 354.78698 * 14 13 12 17 16 N 1.31172 * 122.58351 * 6.51527 * 16 14 13 18 17 S 1.56190 * 108.94235 * 179.97438 * 17 16 14 19 18 N 1.69338 * 97.39670 * 359.97438 * 18 17 16 20 19 C 1.30928 * 106.29853 * 359.75385 * 19 18 17 21 20 O 1.35798 * 123.73568 * 179.97438 * 20 19 18 22 21 C 1.46957 * 118.81255 * 304.77861 * 13 12 11 23 22 C 1.46961 * 120.59859 * 0.02562 * 10 2 1 24 23 H 1.09001 * 109.47296 * 119.99642 * 3 2 1 25 24 H 1.09007 * 109.46707 * 239.99113 * 3 2 1 26 25 H 1.09000 * 109.61046 * 244.49649 * 11 10 2 27 26 H 1.09002 * 109.60825 * 5.00490 * 11 10 2 28 27 H 1.08995 * 109.61364 * 169.17014 * 12 11 10 29 28 H 1.09004 * 109.61040 * 289.67966 * 12 11 10 30 29 H 1.09006 * 109.61307 * 174.96911 * 22 13 12 31 30 H 1.09000 * 109.61049 * 295.47746 * 22 13 12 32 31 H 1.09000 * 109.66925 * 355.13531 * 23 10 2 33 32 H 1.09009 * 109.31510 * 115.49683 * 23 10 2 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 1.2129 0.0000 0.0000 3 6 1.9664 1.3051 0.0000 4 9 -0.2559 3.9046 -0.0017 5 9 1.6552 3.4209 1.1377 6 9 -0.0747 1.9408 -1.1393 7 9 1.6560 3.4203 -1.1391 8 9 -0.0754 1.9414 1.1376 9 7 1.8867 -1.1672 0.0058 10 6 3.3562 -1.1825 0.0121 11 6 3.8326 -2.0131 1.2103 12 7 3.1109 -3.2933 1.2109 13 6 3.7847 -4.4605 1.2176 14 8 3.1801 -5.5111 1.3136 15 6 5.2558 -4.4635 1.1083 16 7 5.9678 -3.3621 1.1276 17 16 7.4790 -3.7328 0.9918 18 7 7.2838 -5.4123 0.8974 19 6 5.9970 -5.6380 0.9833 20 8 5.4447 -6.8780 0.9451 21 6 1.6414 -3.2780 1.2045 22 6 1.1651 -2.4475 0.0115 23 1 2.5930 1.3629 0.8900 24 1 2.5932 1.3627 -0.8900 25 1 3.7214 -1.6307 -0.9119 26 1 3.7323 -0.1633 0.1008 27 1 4.9036 -2.1968 1.1254 28 1 3.6234 -1.4748 2.1348 29 1 1.2653 -4.2973 1.1158 30 1 1.2762 -2.8299 2.1286 31 1 0.0939 -2.2645 0.0973 32 1 1.3741 -2.9834 -0.9144 RHF calculation, no. of doubly occupied orbitals= 63 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300031612738.mol2 33 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 11:49:58 Heat of formation + Delta-G solvation = 265.514845 kcal Electronic energy + Delta-G solvation = -31771.785096 eV Core-core repulsion = 26097.268201 eV Total energy + Delta-G solvation = -5674.516896 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 349.053 amu Computer time = 9.48 seconds Orbital eigenvalues (eV) -44.23019 -44.06624 -43.87209 -43.78778 -43.17755 -42.05033 -41.19364 -39.54406 -38.25615 -35.70527 -34.66832 -33.18317 -32.12945 -30.99730 -29.06663 -26.95808 -25.05874 -23.92455 -22.17536 -20.87091 -19.98194 -19.81410 -18.87228 -17.72505 -17.57288 -17.42873 -16.87020 -16.75363 -15.91344 -15.66491 -15.48498 -15.38391 -14.96913 -14.88580 -14.66385 -14.57589 -14.49184 -14.18890 -14.08005 -14.01360 -13.95353 -13.73893 -13.61241 -13.56625 -13.42364 -13.32174 -13.15069 -12.96463 -12.76503 -12.60064 -12.48259 -12.12150 -11.89504 -11.63162 -11.52288 -11.04648 -10.99415 -10.80495 -10.54503 -10.45298 -9.85236 -9.58913 -8.53359 -4.98765 -4.51786 -2.88920 -0.47681 0.72952 0.79271 0.96946 1.31888 1.56418 1.89878 2.36982 2.48463 2.96001 3.07739 3.48260 3.66467 3.82041 3.93204 3.95140 4.13024 4.24767 4.32750 4.50120 4.57300 4.72880 4.82453 4.98599 5.14304 5.60687 5.72504 6.10902 6.32236 6.40217 7.11914 7.17068 Molecular weight = 349.05amu Principal moments of inertia in cm(-1) A = 0.020614 B = 0.003044 C = 0.002773 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1357.996397 B = 9195.187953 C =10094.902985 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.506 6.506 2 C 0.468 3.532 3 C 0.374 3.626 4 F -0.241 7.241 5 F -0.185 7.185 6 F -0.135 7.135 7 F -0.186 7.186 8 F -0.133 7.133 9 N -0.583 5.583 10 C 0.079 3.921 11 C 0.033 3.967 12 N -0.598 5.598 13 C 0.600 3.400 14 O -0.557 6.557 15 C -0.077 4.077 16 N -0.449 5.449 17 S 0.512 5.488 18 N -0.643 5.643 19 C 0.353 3.647 20 O -0.736 6.736 21 C 0.100 3.900 22 C 0.111 3.889 23 H 0.249 0.751 24 H 0.250 0.750 25 H 0.103 0.897 26 H 0.154 0.846 27 H 0.168 0.832 28 H 0.098 0.902 29 H 0.087 0.913 30 H 0.090 0.910 31 H 0.112 0.888 32 H 0.088 0.912 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.135 18.733 -2.383 18.884 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 -0.382 6.382 2 C 0.254 3.746 3 C 0.331 3.669 4 F -0.241 7.241 5 F -0.184 7.184 6 F -0.133 7.133 7 F -0.185 7.185 8 F -0.132 7.132 9 N -0.317 5.317 10 C -0.042 4.042 11 C -0.092 4.092 12 N -0.333 5.333 13 C 0.385 3.615 14 O -0.433 6.433 15 C -0.264 4.264 16 N -0.298 5.298 17 S 0.555 5.445 18 N -0.516 5.516 19 C 0.138 3.862 20 O -0.649 6.649 21 C -0.023 4.023 22 C -0.011 4.011 23 H 0.265 0.735 24 H 0.266 0.734 25 H 0.121 0.879 26 H 0.171 0.829 27 H 0.183 0.817 28 H 0.116 0.884 29 H 0.106 0.894 30 H 0.108 0.892 31 H 0.130 0.870 32 H 0.106 0.894 Dipole moment (debyes) X Y Z Total from point charges 0.405 18.595 -2.406 18.754 hybrid contribution -2.109 -1.000 0.170 2.340 sum -1.704 17.595 -2.236 17.818 Atomic orbital electron populations 1.91039 1.14402 1.85064 1.47739 1.20630 0.89228 0.85472 0.79274 1.32782 0.60870 0.55712 1.17499 1.99999 1.63602 1.60547 1.99995 1.99919 1.39985 1.83087 1.95383 1.99920 1.76505 1.39543 1.97372 1.99918 1.40055 1.83175 1.95368 1.99920 1.76362 1.39517 1.97395 1.48216 1.08569 1.03617 1.71274 1.22912 0.75862 1.04271 1.01125 1.23892 1.03851 0.82217 0.99285 1.47807 1.06563 1.05584 1.73347 1.17174 0.84333 0.83805 0.76225 1.90797 1.68695 1.33265 1.50499 1.22392 0.97024 0.89126 1.17875 1.71822 1.10226 1.29282 1.18445 1.81223 1.05861 0.99896 1.57473 1.77108 1.20086 1.11011 1.43416 1.21156 0.86461 0.92834 0.85739 1.93872 1.76844 1.21296 1.72843 1.21979 0.78961 1.02033 0.99313 1.22036 0.98660 0.81548 0.98889 0.73519 0.73408 0.87863 0.82882 0.81727 0.88391 0.89419 0.89225 0.86986 0.89386 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 239. 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 -10.96 11.87 -3.06 -0.04 -11.00 16 2 C 0.47 4.51 7.02 87.66 0.62 5.12 16 3 C 0.37 0.57 3.81 71.23 0.27 0.84 16 4 F -0.24 -8.98 16.66 44.97 0.75 -8.23 16 5 F -0.18 -4.04 15.88 44.97 0.71 -3.32 16 6 F -0.13 -3.75 13.71 44.97 0.62 -3.13 16 7 F -0.19 -4.06 15.87 44.97 0.71 -3.34 16 8 F -0.13 -3.72 13.71 44.97 0.62 -3.10 16 9 N -0.58 -4.70 2.95 -818.77 -2.42 -7.12 16 10 C 0.08 0.25 6.51 86.41 0.56 0.82 16 11 C 0.03 0.45 6.45 86.41 0.56 1.01 16 12 N -0.60 -15.32 2.95 -822.58 -2.42 -17.74 16 13 C 0.60 24.79 7.67 86.69 0.67 25.45 16 14 O -0.56 -29.13 15.17 13.29 0.20 -28.93 16 15 C -0.08 -3.37 6.57 41.98 0.28 -3.09 16 16 N -0.45 -14.20 7.33 -77.90 -0.57 -14.77 16 17 S 0.51 16.58 24.20 -56.49 -1.37 15.21 16 18 N -0.64 -32.68 12.18 -177.21 -2.16 -34.84 16 19 C 0.35 20.28 8.18 85.12 0.70 20.98 16 20 O -0.74 -52.72 17.66 -73.97 -1.31 -54.02 16 21 C 0.10 2.08 6.57 86.28 0.57 2.64 16 22 C 0.11 1.62 6.56 86.28 0.57 2.18 16 23 H 0.25 -2.65 7.21 -2.39 -0.02 -2.67 16 24 H 0.25 -2.73 7.43 -2.38 -0.02 -2.75 16 25 H 0.10 0.44 8.14 -2.39 -0.02 0.42 16 26 H 0.15 -1.65 5.91 -2.39 -0.01 -1.66 16 27 H 0.17 2.95 3.42 -92.04 -0.32 2.64 16 28 H 0.10 0.86 8.14 -2.39 -0.02 0.84 16 29 H 0.09 2.32 7.02 -2.38 -0.02 2.30 16 30 H 0.09 1.59 8.14 -2.39 -0.02 1.57 16 31 H 0.11 1.72 7.00 -2.39 -0.02 1.70 16 32 H 0.09 1.35 8.14 -2.38 -0.02 1.33 16 Total: -1.00 -112.30 300.06 -2.37 -114.67 By element: Atomic # 1 Polarization: 4.20 SS G_CDS: -0.48 Total: 3.72 kcal Atomic # 6 Polarization: 51.18 SS G_CDS: 4.78 Total: 55.96 kcal Atomic # 7 Polarization: -66.91 SS G_CDS: -7.57 Total: -74.48 kcal Atomic # 8 Polarization: -92.81 SS G_CDS: -1.14 Total: -93.95 kcal Atomic # 9 Polarization: -24.54 SS G_CDS: 3.41 Total: -21.13 kcal Atomic # 16 Polarization: 16.58 SS G_CDS: -1.37 Total: 15.21 kcal Total: -112.30 -2.37 -114.67 kcal The number of atoms in the molecule is 32 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. REAL300031612738.mol2 33 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 380.185 kcal (2) G-P(sol) polarization free energy of solvation -112.303 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 267.883 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.368 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -114.670 kcal (6) G-S(sol) free energy of system = (1) + (5) 265.515 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.48 seconds