Wall clock time and date at job start Tue Jan 14 2020 11:47:30 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 1.21288 * 1 3 3 C 1.50706 * 119.99987 * 2 1 4 4 S 1.80997 * 109.46956 * 359.97438 * 3 2 1 5 5 C 1.76199 * 100.00098 * 180.02562 * 4 3 2 6 6 N 1.30187 * 125.67689 * 359.69409 * 5 4 3 7 7 N 1.40162 * 108.03510 * 179.90861 * 6 5 4 8 8 C 1.34913 * 107.41004 * 0.35522 * 7 6 5 9 9 O 1.21829 * 126.21041 * 179.76961 * 8 7 6 10 10 N 1.34787 * 107.57410 * 359.78856 * 8 7 6 11 11 N 1.34778 * 120.00165 * 179.97438 * 2 1 3 12 12 C 1.39955 * 119.99433 * 4.64121 * 11 2 1 13 13 C 1.38959 * 120.08608 * 144.94066 * 12 11 2 14 14 C 1.38257 * 120.48969 * 180.02562 * 13 12 11 15 15 C 1.38087 * 120.15086 * 0.04333 * 14 13 12 16 16 C 1.50459 * 120.27185 * 179.71489 * 15 14 13 17 17 C 1.52594 * 111.18143 * 156.95991 * 16 15 14 18 18 O 1.43318 * 110.32843 * 55.87763 * 17 16 15 19 Xx 1.43353 * 111.34416 * 294.33044 * 18 17 16 20 19 O 1.41993 * 122.03207 * 221.22412 * 19 18 17 21 20 C 1.39540 * 119.44678 * 359.83773 * 15 14 13 22 21 C 1.38733 * 120.65531 * 0.16676 * 21 15 14 23 22 H 1.08999 * 109.47213 * 119.99592 * 3 2 1 24 23 H 1.08997 * 109.46944 * 239.99843 * 3 2 1 25 24 H 0.97006 * 126.29906 * 180.14782 * 7 6 5 26 25 H 0.96998 * 119.99995 * 184.64052 * 11 2 1 27 26 H 1.08005 * 119.75447 * 359.77166 * 13 12 11 28 27 H 1.08003 * 119.92557 * 180.02562 * 14 13 12 29 28 H 1.08997 * 109.13338 * 36.52193 * 16 15 14 30 29 H 1.08995 * 109.08798 * 277.36626 * 16 15 14 31 30 H 1.08993 * 109.32913 * 295.61496 * 17 16 15 32 31 H 1.09004 * 109.32291 * 176.14119 * 17 16 15 33 32 H 0.96707 * 114.00243 * 0.02562 * 20 19 18 34 33 H 1.07999 * 120.27986 * 179.97438 * 22 21 15 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 1.3052 0.0000 4 16 0.7902 2.6808 -0.0008 5 6 1.9102 4.0411 -0.0014 6 7 3.2092 3.9550 0.0043 7 7 3.7304 5.2561 -0.0007 8 6 2.6854 6.1095 -0.0017 9 8 2.7497 7.3261 -0.0017 10 7 1.5574 5.3717 -0.0021 11 7 1.8868 -1.1672 0.0005 12 6 1.1904 -2.3772 -0.0970 13 6 1.7431 -3.4448 -0.7940 14 6 1.0622 -4.6438 -0.8960 15 6 -0.1772 -4.7901 -0.3049 16 6 -0.9234 -6.0915 -0.4197 17 6 -1.9345 -6.2490 0.7123 18 8 -2.8320 -5.1319 0.7372 19 8 -2.7035 -2.9526 1.9474 20 6 -0.7328 -3.7200 0.3975 21 6 -0.0542 -2.5146 0.5032 22 1 2.5930 1.3629 0.8900 23 1 2.5931 1.3629 -0.8900 24 1 4.6696 5.4985 -0.0002 25 1 2.8544 -1.1685 0.0685 26 1 2.7099 -3.3359 -1.2629 27 1 1.5005 -5.4678 -1.4395 28 1 -0.2117 -6.9161 -0.3803 29 1 -1.4487 -6.1182 -1.3743 30 1 -1.4053 -6.3077 1.6632 31 1 -2.5041 -7.1662 0.5621 32 1 -3.5747 -3.1920 2.2924 33 1 -0.4901 -1.6902 1.0479 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 No. of singly occupied orbitals= 1 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) 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300024353061.mol2 34 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:47:30 Heat of formation + Delta-G solvation = 62.255003 kcal Electronic energy + Delta-G solvation = -23247.631823 eV Core-core repulsion = 19249.177401 eV Total energy + Delta-G solvation = -3998.454421 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 308.076 amu Computer time = 3.34 seconds Orbital eigenvalues (eV) -42.06157 -41.61665 -40.24359 -37.35566 -37.19893 -35.74684 -33.15748 -32.34579 -32.32567 -32.02438 -31.39539 -30.04427 -28.66446 -24.62459 -24.21121 -23.39727 -22.23805 -21.77816 -21.56172 -19.09663 -18.50479 -18.30263 -17.39694 -17.14572 -16.86744 -16.50382 -16.29646 -16.13829 -15.88114 -15.37044 -15.31007 -15.04743 -14.74221 -14.60420 -14.50309 -14.22452 -14.00490 -13.45502 -13.39830 -13.06769 -13.04062 -12.90750 -11.82630 -11.63743 -11.36384 -10.87595 -10.82327 -10.73486 -10.72553 -10.57611 -10.23428 -9.72839 -9.55738 -8.98169 -8.41774 -6.49660 -2.70159 -0.52640 -0.32818 0.22753 1.13629 1.15115 1.50075 1.67260 2.11385 2.63300 2.85176 2.96132 3.14456 3.32580 3.57980 3.62693 3.79468 4.01074 4.07475 4.18567 4.30756 4.40045 4.48820 4.55457 4.70146 4.75008 4.76921 4.92207 4.95629 5.02819 5.32304 5.33165 5.37989 5.92449 6.01224 6.37720 6.75392 6.82096 7.70627 7.89586 Molecular weight = 308.08amu Principal moments of inertia in cm(-1) A = 0.032519 B = 0.002727 C = 0.002548 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 860.821524 B =10266.748707 C =10987.679483 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.537 6.537 2 C 0.540 3.460 3 C -0.138 4.138 4 S 0.045 5.955 5 C 0.194 3.806 6 N -0.370 5.370 7 N -0.573 5.573 8 C 0.556 3.444 9 O -0.687 6.687 10 N -0.694 5.694 11 N -0.639 5.639 12 C 0.186 3.814 13 C -0.094 4.094 14 C -0.024 4.024 15 C -0.086 4.086 16 C -0.106 4.106 17 C 0.018 3.982 18 O -0.449 6.449 19 O -0.840 6.840 20 C 0.258 3.742 21 C -0.153 4.153 22 H 0.144 0.856 23 H 0.151 0.849 24 H 0.421 0.579 25 H 0.449 0.551 26 H 0.217 0.783 27 H 0.239 0.761 28 H 0.157 0.843 29 H 0.109 0.891 30 H 0.086 0.914 31 H 0.170 0.830 32 H 0.306 0.694 33 H 0.141 0.859 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.868 -38.072 -6.653 39.889 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 -0.413 6.413 2 C 0.326 3.674 3 C -0.289 4.289 4 S 0.270 5.730 5 C -0.198 4.198 6 N -0.213 5.213 7 N -0.323 5.323 8 C 0.247 3.753 9 O -0.574 6.574 10 N -0.468 5.468 11 N -0.289 5.289 12 C 0.090 3.910 13 C -0.113 4.113 14 C -0.041 4.041 15 C -0.087 4.087 16 C -0.142 4.142 17 C -0.064 4.064 18 O -0.393 6.393 19 O -0.665 6.665 20 C 0.248 3.752 21 C -0.173 4.173 22 H 0.162 0.838 23 H 0.169 0.831 24 H 0.265 0.735 25 H 0.292 0.708 26 H 0.234 0.766 27 H 0.255 0.745 28 H 0.175 0.825 29 H 0.127 0.873 30 H 0.103 0.897 31 H 0.185 0.815 32 H 0.137 0.863 33 H 0.159 0.841 Dipole moment (debyes) X Y Z Total from point charges 8.430 -37.135 -6.918 38.703 hybrid contribution 0.325 1.535 1.359 2.075 sum 8.755 -35.600 -5.560 37.080 Atomic orbital electron populations 1.90875 1.15587 1.87173 1.47643 1.20085 0.87255 0.85389 0.74628 1.23553 1.02345 0.91513 1.11489 1.86082 1.03763 0.89414 1.93732 1.26641 0.94559 0.97965 1.00665 1.76796 1.07851 1.00497 1.36120 1.48401 1.09295 1.04212 1.70390 1.19686 0.83914 0.87707 0.84010 1.90641 1.86915 1.12210 1.67638 1.74247 1.25417 1.00404 1.46714 1.43113 1.12219 1.01457 1.72133 1.17500 0.89003 0.88387 0.96093 1.22063 1.03844 0.90113 0.95313 1.21725 0.86424 0.99921 0.96022 1.21012 0.95470 0.96042 0.96205 1.21617 0.98110 0.93223 1.01284 1.23365 0.92717 0.92324 0.97969 1.95177 1.29737 1.24876 1.89506 1.93534 1.34722 1.60570 1.77687 1.29379 0.53313 0.96090 0.96427 1.21446 0.95204 0.97925 1.02721 0.83768 0.83083 0.73489 0.70762 0.76608 0.74484 0.82482 0.87291 0.89734 0.81484 0.86294 0.84118 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 72. 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 -0.54 -18.48 13.31 -3.05 -0.04 -18.52 16 2 C 0.54 12.43 7.69 87.66 0.67 13.11 16 3 C -0.14 -3.41 5.67 71.24 0.40 -3.00 16 4 S 0.05 1.84 21.45 -56.49 -1.21 0.62 16 5 C 0.19 9.97 8.33 179.50 1.49 11.47 16 6 N -0.37 -17.75 11.98 -56.73 -0.68 -18.43 16 7 N -0.57 -30.07 7.39 -184.36 -1.36 -31.43 16 8 C 0.56 35.49 9.41 179.01 1.68 37.17 16 9 O -0.69 -48.06 18.06 -4.76 -0.09 -48.15 16 10 N -0.69 -43.63 11.63 -323.75 -3.77 -47.40 16 11 N -0.64 -7.14 5.34 -303.42 -1.62 -8.76 16 12 C 0.19 2.21 6.30 38.16 0.24 2.45 16 13 C -0.09 0.07 9.95 22.45 0.22 0.29 16 14 C -0.02 0.07 9.72 22.24 0.22 0.28 16 15 C -0.09 -0.72 5.79 -19.66 -0.11 -0.84 16 16 C -0.11 -0.42 5.95 29.64 0.18 -0.25 16 17 C 0.02 0.25 7.08 71.85 0.51 0.76 16 18 O -0.45 -14.82 14.34 -127.95 -1.83 -16.65 16 19 O -0.84 -43.71 17.84 -127.95 -2.28 -45.99 16 20 C 0.26 6.15 9.43 22.70 0.21 6.36 16 21 C -0.15 -3.74 8.51 22.54 0.19 -3.55 16 22 H 0.14 3.10 8.14 -2.40 -0.02 3.08 16 23 H 0.15 3.04 8.14 -2.40 -0.02 3.02 16 24 H 0.42 18.80 8.96 -213.27 -1.91 16.89 16 25 H 0.45 0.49 8.82 -92.71 -0.82 -0.33 16 26 H 0.22 -2.32 8.06 -2.91 -0.02 -2.34 16 27 H 0.24 -3.49 8.06 -2.91 -0.02 -3.51 16 28 H 0.16 -1.13 8.12 -2.39 -0.02 -1.15 16 29 H 0.11 0.33 8.14 -2.39 -0.02 0.31 16 30 H 0.09 1.17 8.14 -2.39 -0.02 1.15 16 31 H 0.17 1.17 8.14 -2.38 -0.02 1.15 16 32 H 0.31 15.06 9.26 -74.05 -0.69 14.37 16 33 H 0.14 5.09 6.20 -2.91 -0.02 5.07 16 Total: -1.00 -122.16 313.37 -10.57 -132.73 By element: Atomic # 1 Polarization: 41.32 SS G_CDS: -3.60 Total: 37.72 kcal Atomic # 6 Polarization: 58.35 SS G_CDS: 5.91 Total: 64.26 kcal Atomic # 7 Polarization: -98.60 SS G_CDS: -7.43 Total: -106.02 kcal Atomic # 8 Polarization: -125.07 SS G_CDS: -4.24 Total: -129.31 kcal Atomic # 16 Polarization: 1.84 SS G_CDS: -1.21 Total: 0.62 kcal Total: -122.16 -10.57 -132.73 kcal The number of atoms in the molecule is 33 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. REAL300024353061.mol2 34 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 194.982 kcal (2) G-P(sol) polarization free energy of solvation -122.161 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 72.821 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -10.566 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -132.727 kcal (6) G-S(sol) free energy of system = (1) + (5) 62.255 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.35 seconds