Wall clock time and date at job start Mon Jan 13 2020 18:01:24 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 C 2 2 C 1.53008 * 1 3 3 C 1.52999 * 109.46856 * 2 1 4 4 S 1.81395 * 109.47324 * 120.00556 * 2 1 3 5 5 C 1.81403 * 102.99764 * 299.99789 * 4 2 1 6 6 C 1.50697 * 109.47067 * 180.02562 * 5 4 2 7 7 O 1.21929 * 119.99854 * 359.97438 * 6 5 4 8 8 O 1.21928 * 120.00071 * 180.02562 * 6 5 4 9 9 C 1.50696 * 109.46575 * 240.00394 * 2 1 3 10 10 O 1.21289 * 120.00036 * 239.99755 * 9 2 1 11 11 N 1.34784 * 120.00566 * 60.00062 * 9 2 1 12 12 C 1.39917 * 120.00408 * 175.36115 * 11 9 2 13 13 C 1.38855 * 120.07211 * 35.33069 * 12 11 9 14 14 C 1.38135 * 119.93104 * 180.02562 * 13 12 11 15 15 C 1.38258 * 120.06890 * 0.02770 * 14 13 12 16 16 C 1.38300 * 120.14163 * 359.97438 * 15 14 13 17 Xx 1.81007 * 119.96581 * 180.02562 * 16 15 14 18 17 F 8.96557 * 105.16247 * 278.16937 * 2 1 3 19 18 F 1.61005 * 89.99693 * 314.99962 * 17 16 15 20 19 F 1.60995 * 90.00035 * 135.00171 * 17 16 15 21 20 F 1.61006 * 89.99847 * 44.99830 * 17 16 15 22 21 F 1.60997 * 90.00127 * 224.99990 * 17 16 15 23 22 C 1.38088 * 120.07246 * 359.67951 * 16 15 14 24 23 H 1.08999 * 109.46971 * 59.99704 * 1 2 3 25 24 H 1.08994 * 109.46864 * 179.97438 * 1 2 3 26 25 H 1.09006 * 109.46616 * 299.99500 * 1 2 3 27 26 H 1.08997 * 109.46799 * 60.00793 * 3 2 1 28 27 H 1.09003 * 109.47039 * 180.02562 * 3 2 1 29 28 H 1.08999 * 109.47572 * 299.99928 * 3 2 1 30 29 H 1.09004 * 109.47278 * 300.00108 * 5 4 2 31 30 H 1.08997 * 109.47163 * 60.00375 * 5 4 2 32 31 H 0.96999 * 119.99061 * 355.36116 * 11 9 2 33 32 H 1.07997 * 120.03478 * 359.97438 * 13 12 11 34 33 H 1.07993 * 119.96356 * 180.02562 * 14 13 12 35 34 H 1.07996 * 119.93025 * 179.97438 * 15 14 13 36 35 H 1.08005 * 120.03903 * 180.02562 * 23 16 15 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5301 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 16 2.1348 -0.8552 1.4810 5 6 1.4376 0.1307 2.8347 6 6 1.8572 -0.4617 4.1553 7 8 2.5610 -1.4570 4.1809 8 8 1.4922 0.0539 5.1982 9 6 2.0323 -0.7103 -1.2305 10 8 2.7296 -1.6965 -1.1194 11 7 1.7067 -0.2498 -2.4547 12 6 2.2509 -0.8499 -3.5955 13 6 2.4791 -2.2193 -3.6197 14 6 3.0170 -2.8086 -4.7474 15 6 3.3286 -2.0362 -5.8509 16 6 3.1026 -0.6720 -5.8300 17 9 3.8751 1.2297 -8.5656 18 9 4.9227 -0.4295 -7.4101 19 9 2.1007 1.0986 -7.1452 20 9 2.8270 -0.7641 -8.2350 21 9 4.1964 1.4331 -6.3205 22 6 2.5585 -0.0779 -4.7085 23 1 -0.3633 0.5139 -0.8900 24 1 -0.3633 -1.0276 -0.0005 25 1 -0.3633 0.5138 0.8901 26 1 1.6767 1.9562 0.8900 27 1 3.1300 1.4425 -0.0005 28 1 1.6767 1.9564 -0.8900 29 1 1.8033 1.1551 2.7639 30 1 0.3500 0.1274 2.7639 31 1 1.0950 0.4976 -2.5447 32 1 2.2371 -2.8230 -2.7575 33 1 3.1943 -3.8737 -4.7669 34 1 3.7494 -2.4992 -6.7312 35 1 2.3818 0.9875 -4.6928 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 REAL300000674703.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 18:01:24 Heat of formation + Delta-G solvation = 239.899095 kcal Electronic energy + Delta-G solvation = -30135.118122 eV Core-core repulsion = 24655.768177 eV Total energy + Delta-G solvation = -5479.349945 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 346.067 amu Computer time = 11.82 seconds Orbital eigenvalues (eV) -42.44592 -41.50684 -41.03900 -40.33856 -40.02179 -39.99735 -39.93158 -39.85897 -37.18821 -36.42584 -36.21370 -32.14929 -31.92817 -30.73940 -29.06419 -25.94976 -23.95547 -23.80237 -22.27158 -21.34775 -19.85211 -18.39929 -18.20109 -17.89731 -17.65049 -17.56846 -17.06187 -16.86814 -16.28791 -15.97206 -15.84673 -15.23305 -14.93809 -14.64082 -14.24643 -14.18768 -13.91335 -13.54701 -13.43459 -12.96368 -12.84995 -12.49107 -12.04079 -11.97908 -11.92984 -11.71426 -11.51648 -11.48347 -10.93216 -10.87995 -10.78611 -10.74721 -10.57370 -10.36178 -10.24943 -9.99499 -9.94532 -9.73368 -9.57873 -9.42530 -9.17345 -8.55531 -8.42743 -5.93543 -2.71590 -2.24183 -1.06576 -0.88739 -0.22630 0.12732 0.74442 1.10266 1.80121 2.13232 2.36538 2.38883 2.50762 2.71241 3.02486 3.40088 3.61931 3.71082 3.78512 4.04115 4.10593 4.13539 4.20228 4.27680 4.33850 4.64305 4.73902 4.81743 4.97228 5.03186 5.13031 5.54704 5.63798 5.82215 6.36397 6.67929 6.85199 Molecular weight = 346.07amu Principal moments of inertia in cm(-1) A = 0.025101 B = 0.002505 C = 0.002422 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1115.225596 B =11174.243949 C =11559.759906 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.175 4.175 2 C -0.281 4.281 3 C -0.190 4.190 4 S 1.242 4.758 5 C -0.344 4.344 6 C 0.499 3.501 7 O -0.576 6.576 8 O -0.571 6.571 9 C 0.533 3.467 10 O -0.522 6.522 11 N -0.616 5.616 12 C 0.180 3.820 13 C -0.109 4.109 14 C -0.045 4.045 15 C -0.175 4.175 16 C 0.434 3.566 17 F -0.293 7.293 18 F -0.589 7.589 19 F -0.597 7.597 20 F -0.593 7.593 21 F -0.595 7.595 22 C -0.171 4.171 23 H 0.129 0.871 24 H 0.121 0.879 25 H 0.167 0.833 26 H 0.169 0.831 27 H 0.095 0.905 28 H 0.122 0.878 29 H 0.281 0.719 30 H 0.357 0.643 31 H 0.438 0.562 32 H 0.221 0.779 33 H 0.209 0.791 34 H 0.109 0.891 35 H 0.133 0.867 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -21.319 -7.908 63.960 67.881 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 C -0.236 4.236 2 C -0.397 4.397 3 C -0.250 4.250 4 S 1.493 4.507 5 C -0.494 4.494 6 C 0.326 3.674 7 O -0.493 6.493 8 O -0.481 6.481 9 C 0.318 3.682 10 O -0.398 6.398 11 N -0.263 5.263 12 C 0.085 3.915 13 C -0.128 4.128 14 C -0.062 4.062 15 C -0.194 4.194 16 C 0.424 3.576 17 F -0.293 7.293 18 F -0.586 7.586 19 F -0.594 7.594 20 F -0.591 7.591 21 F -0.591 7.591 22 C -0.192 4.192 23 H 0.148 0.852 24 H 0.140 0.860 25 H 0.185 0.815 26 H 0.187 0.813 27 H 0.114 0.886 28 H 0.141 0.859 29 H 0.295 0.705 30 H 0.368 0.632 31 H 0.279 0.721 32 H 0.237 0.763 33 H 0.226 0.774 34 H 0.127 0.873 35 H 0.150 0.850 Dipole moment (debyes) X Y Z Total from point charges -19.957 -9.733 64.548 68.260 hybrid contribution 0.110 3.083 -3.305 4.521 sum -19.847 -6.651 61.243 64.721 Atomic orbital electron populations 1.23424 0.77923 1.09546 1.12745 1.26907 1.08325 1.06727 0.97715 1.23198 1.05102 0.84277 1.12440 1.89001 0.81974 0.90493 0.89209 1.30335 1.06251 1.16523 0.96327 1.18661 0.79375 0.83297 0.86064 1.91116 1.48520 1.33287 1.76386 1.91162 1.64437 1.64461 1.28052 1.19737 0.80282 0.84462 0.83746 1.90962 1.37633 1.25669 1.85583 1.42780 1.45431 1.36086 1.01972 1.16774 0.99469 0.90779 0.84506 1.21800 0.99697 0.91427 0.99830 1.21575 0.95857 1.01293 0.87510 1.21860 1.04596 0.90000 1.02906 1.24727 0.93840 0.78169 0.60876 1.99917 1.89294 1.54366 1.85686 1.99893 1.89753 1.71488 1.97511 1.99895 1.66986 1.94105 1.98448 1.99878 1.94236 1.71338 1.93636 1.99879 1.91807 1.73688 1.93683 1.21126 1.03855 1.03232 0.90938 0.85245 0.86037 0.81492 0.81299 0.88574 0.85935 0.70492 0.63227 0.72079 0.76250 0.77384 0.87294 0.84958 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 294. 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 C -0.17 6.30 8.21 71.98 0.59 6.89 16 2 C -0.28 8.30 0.80 -11.54 -0.01 8.29 16 3 C -0.19 5.63 8.22 71.98 0.59 6.22 16 4 S 1.24 -43.12 18.93 -56.49 -1.07 -44.19 16 5 C -0.34 12.66 5.62 71.23 0.40 13.06 16 6 C 0.50 -5.28 8.07 71.23 0.58 -4.71 16 7 O -0.58 0.98 16.76 19.02 0.32 1.30 16 8 O -0.57 -2.39 18.00 19.03 0.34 -2.04 16 9 C 0.53 -5.59 6.34 87.65 0.56 -5.03 16 10 O -0.52 2.65 13.32 -3.06 -0.04 2.60 16 11 N -0.62 -2.02 5.12 -303.50 -1.55 -3.58 16 12 C 0.18 4.63 6.29 38.16 0.24 4.87 16 13 C -0.11 -2.30 8.70 22.39 0.19 -2.10 16 14 C -0.04 -1.47 10.04 22.25 0.22 -1.25 16 15 C -0.17 -10.54 8.62 22.29 0.19 -10.35 16 16 C 0.43 32.58 4.82 22.25 0.11 32.68 16 17 F -0.29 -35.27 16.66 44.97 0.75 -34.53 16 18 F -0.59 -65.99 15.31 44.97 0.69 -65.30 16 19 F -0.60 -64.64 15.29 44.97 0.69 -63.95 16 20 F -0.59 -66.55 15.31 44.97 0.69 -65.86 16 21 F -0.59 -64.44 15.32 44.97 0.69 -63.75 16 22 C -0.17 -9.11 8.54 22.39 0.19 -8.92 16 23 H 0.13 -4.03 7.47 -2.39 -0.02 -4.05 16 24 H 0.12 -4.57 8.14 -2.39 -0.02 -4.59 16 25 H 0.17 -8.05 6.68 -2.38 -0.02 -8.07 16 26 H 0.17 -7.21 6.68 -2.39 -0.02 -7.23 16 27 H 0.10 -2.54 8.14 -2.39 -0.02 -2.56 16 28 H 0.12 -2.88 7.67 -2.39 -0.02 -2.90 16 29 H 0.28 -12.89 7.00 -2.39 -0.02 -12.91 16 30 H 0.36 -17.80 6.99 -2.39 -0.02 -17.82 16 31 H 0.44 -1.23 7.68 -92.71 -0.71 -1.95 16 32 H 0.22 1.42 6.24 -2.91 -0.02 1.40 16 33 H 0.21 4.24 8.06 -2.91 -0.02 4.22 16 34 H 0.11 7.70 7.39 -2.91 -0.02 7.67 16 35 H 0.13 7.78 7.39 -2.91 -0.02 7.75 16 Total: -1.00 -345.08 329.82 4.42 -340.66 By element: Atomic # 1 Polarization: -40.07 SS G_CDS: -0.94 Total: -41.01 kcal Atomic # 6 Polarization: 35.80 SS G_CDS: 3.85 Total: 39.65 kcal Atomic # 7 Polarization: -2.02 SS G_CDS: -1.55 Total: -3.58 kcal Atomic # 8 Polarization: 1.24 SS G_CDS: 0.62 Total: 1.86 kcal Atomic # 9 Polarization: -296.90 SS G_CDS: 3.50 Total: -293.40 kcal Atomic # 16 Polarization: -43.12 SS G_CDS: -1.07 Total: -44.19 kcal Total: -345.08 4.42 -340.66 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. REAL300000674703.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 580.560 kcal (2) G-P(sol) polarization free energy of solvation -345.079 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 235.481 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.418 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -340.660 kcal (6) G-S(sol) free energy of system = (1) + (5) 239.899 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.82 seconds