Wall clock time and date at job start Mon Jan 13 2020 18:46:36 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 1.21565 * 1 3 3 N 1.34775 * 120.00658 * 2 1 4 4 C 1.46501 * 119.99464 * 359.97438 * 3 2 1 5 5 C 1.50702 * 109.46884 * 180.02562 * 4 3 2 6 6 N 1.28818 * 124.76094 * 90.00386 * 5 4 3 7 7 C 1.32491 * 117.11925 * 180.02562 * 6 5 4 8 8 C 1.48450 * 122.95285 * 180.02562 * 7 6 5 9 9 N 1.32865 * 126.66422 * 179.66562 * 8 7 6 10 10 N 1.28930 * 107.55293 * 179.83245 * 9 8 7 11 11 N 1.28738 * 109.10766 * 0.42682 * 10 9 8 12 12 N 1.28929 * 109.11312 * 359.73553 * 11 10 9 13 13 C 1.34766 * 114.09628 * 359.97438 * 7 6 5 14 14 S 1.70916 * 124.76618 * 269.69705 * 5 4 3 15 15 C 1.47719 * 119.99815 * 179.97438 * 2 1 3 16 16 C 1.39288 * 120.11053 * 180.02562 * 15 2 1 17 17 C 1.39140 * 119.75855 * 179.97438 * 16 15 2 18 Xx 1.57007 * 120.01345 * 180.02562 * 17 16 15 19 18 O 1.41992 * 119.99864 * 0.02562 * 18 17 16 20 19 O 1.42003 * 119.99892 * 179.72452 * 18 17 16 21 20 C 1.39622 * 119.97329 * 0.28081 * 17 16 15 22 21 C 1.37893 * 120.21281 * 359.44084 * 21 17 16 23 22 C 1.38481 * 120.24482 * 0.55726 * 22 21 17 24 23 F 1.35104 * 119.98725 * 179.69709 * 23 22 21 25 24 H 0.96994 * 120.00316 * 179.97438 * 3 2 1 26 25 H 1.08997 * 109.47452 * 300.00299 * 4 3 2 27 26 H 1.08998 * 109.47441 * 60.00592 * 4 3 2 28 27 H 1.08007 * 126.05763 * 180.02562 * 13 7 6 29 28 H 1.08005 * 120.11878 * 0.02562 * 16 15 2 30 29 H 0.96708 * 113.99986 * 180.02562 * 19 18 17 31 30 H 0.96693 * 113.99980 * 180.02562 * 20 18 17 32 31 H 1.08005 * 119.89031 * 179.72409 * 21 17 16 33 32 H 1.08002 * 119.87495 * 180.25531 * 22 21 17 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 1.2156 0.0000 0.0000 3 7 1.8897 1.1671 0.0000 4 6 1.1572 2.4359 -0.0006 5 6 2.1366 3.5813 -0.0011 6 7 2.6138 4.1391 -1.0596 7 6 3.4676 5.1368 -0.8839 8 6 4.0949 5.8709 -2.0114 9 7 4.9520 6.8821 -1.9208 10 7 5.2629 7.2370 -3.1207 11 7 4.6274 6.4938 -3.9580 12 7 3.9041 5.6478 -3.3073 13 6 3.7157 5.4275 0.4084 14 16 2.7643 4.3275 1.4026 15 6 1.9542 -1.2793 0.0006 16 6 3.3471 -1.2820 0.0011 17 6 4.0353 -2.4913 0.0022 18 8 6.3232 -1.2762 0.0040 19 8 6.3075 -3.7357 0.0104 20 6 3.3292 -3.6958 -0.0032 21 6 1.9503 -3.6918 0.0020 22 6 1.2562 -2.4935 0.0010 23 9 -0.0948 -2.4957 0.0000 24 1 2.8596 1.1671 0.0004 25 1 0.5308 2.4935 -0.8907 26 1 0.5303 2.4939 0.8892 27 1 4.3769 6.2010 0.7705 28 1 3.8909 -0.3489 0.0015 29 1 7.2843 -1.3835 0.0043 30 1 7.2697 -3.6408 0.0110 31 1 3.8648 -4.6337 -0.0069 32 1 1.4096 -4.6267 0.0020 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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) 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300020205314.mol2 33 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 18:46:36 Heat of formation + Delta-G solvation = 130.572138 kcal Electronic energy + Delta-G solvation = -26471.513660 eV Core-core repulsion = 21937.945806 eV Total energy + Delta-G solvation = -4533.567854 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 336.058 amu Computer time = 0.88 seconds Orbital eigenvalues (eV) -50.38368 -43.48693 -41.71812 -40.81806 -39.89089 -36.45045 -33.85759 -33.25602 -33.15970 -32.84551 -32.65455 -31.73931 -30.84771 -28.78961 -26.06868 -25.30433 -23.96513 -23.06458 -22.59743 -21.98701 -20.92257 -19.83616 -18.91870 -18.48596 -18.07369 -17.31384 -17.10044 -16.87422 -16.63274 -16.39673 -16.20777 -16.04093 -15.47680 -15.41424 -15.23764 -15.18145 -14.88485 -14.78100 -14.59649 -14.26876 -14.09626 -13.61438 -13.23119 -13.05880 -12.59470 -11.65865 -11.48665 -11.41862 -11.31277 -11.09349 -11.02355 -10.91205 -10.89333 -10.76627 -10.68959 -10.53489 -10.42649 -10.25962 -9.37674 -6.62465 -3.13438 -1.17348 -0.87249 -0.55477 0.21717 0.49090 1.05263 1.12265 1.72588 1.89973 1.96438 2.34779 2.50950 2.56247 2.63920 2.81740 3.01203 3.21418 3.43324 3.63365 3.94878 4.00896 4.12635 4.23826 4.25380 4.28765 4.49613 4.53283 4.68328 4.84196 4.87965 5.02910 5.41292 5.59495 5.99753 6.04872 6.32837 6.51508 6.64507 6.67996 8.80579 Molecular weight = 336.06amu Principal moments of inertia in cm(-1) A = 0.011501 B = 0.003141 C = 0.002773 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2434.021378 B = 8911.251480 C =10093.759513 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.531 6.531 2 C 0.573 3.427 3 N -0.710 5.710 4 C 0.209 3.791 5 C 0.001 3.999 6 N -0.463 5.463 7 C 0.144 3.856 8 C 0.114 3.886 9 N -0.379 5.379 10 N -0.206 5.206 11 N -0.212 5.212 12 N -0.377 5.377 13 C -0.229 4.229 14 S 0.256 5.744 15 C -0.132 4.132 16 C -0.048 4.048 17 C 0.304 3.696 18 O -0.731 6.731 19 O -0.708 6.708 20 C -0.027 4.027 21 C -0.073 4.073 22 C 0.186 3.814 23 F -0.093 7.093 24 H 0.410 0.590 25 H 0.096 0.904 26 H 0.130 0.870 27 H 0.189 0.811 28 H 0.177 0.823 29 H 0.337 0.663 30 H 0.341 0.659 31 H 0.211 0.789 32 H 0.242 0.758 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -12.086 -25.993 16.888 33.270 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 -0.409 6.409 2 C 0.359 3.641 3 N -0.363 5.363 4 C 0.083 3.917 5 C -0.278 4.278 6 N -0.180 5.180 7 C 0.011 3.989 8 C -0.168 4.168 9 N -0.244 5.244 10 N -0.197 5.197 11 N -0.204 5.204 12 N -0.242 5.242 13 C -0.372 4.372 14 S 0.510 5.490 15 C -0.136 4.136 16 C -0.067 4.067 17 C 0.296 3.704 18 O -0.563 6.563 19 O -0.539 6.539 20 C -0.045 4.045 21 C -0.090 4.090 22 C 0.165 3.835 23 F -0.071 7.071 24 H 0.247 0.753 25 H 0.115 0.885 26 H 0.147 0.853 27 H 0.207 0.793 28 H 0.194 0.806 29 H 0.173 0.827 30 H 0.177 0.823 31 H 0.227 0.773 32 H 0.258 0.742 Dipole moment (debyes) X Y Z Total from point charges -14.387 -25.705 16.553 33.789 hybrid contribution 3.356 1.025 -0.802 3.599 sum -11.031 -24.679 15.751 31.287 Atomic orbital electron populations 1.90926 1.13010 1.86914 1.50060 1.17570 0.86673 0.82875 0.77016 1.45873 1.11309 1.04897 1.74254 1.19881 0.89657 0.75916 1.06262 1.27096 1.04716 1.03966 0.92041 1.65955 1.09931 1.08552 1.33548 1.17014 0.97366 0.94827 0.89715 1.23510 1.02581 0.99124 0.91589 1.74782 1.16676 1.14231 1.18754 1.77878 1.23244 1.24112 0.94471 1.77922 1.09621 1.05350 1.27486 1.74940 1.22454 1.22673 1.04093 1.27369 1.07506 1.07261 0.95103 1.83153 1.34438 1.23664 1.07754 1.19614 0.88068 0.94761 1.11152 1.21376 0.89886 1.00053 0.95336 1.28272 0.35604 0.94622 1.11890 1.93410 1.23701 1.39153 1.99986 1.93373 1.24075 1.36487 1.99985 1.21980 0.90618 0.98750 0.93116 1.21617 0.87600 0.99629 1.00203 1.18170 0.78596 0.92589 0.94166 1.91728 1.26569 1.97023 1.91738 0.75259 0.88549 0.85268 0.79337 0.80599 0.82733 0.82323 0.77268 0.74209 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 -0.53 -12.10 15.33 -3.92 -0.06 -12.16 16 2 C 0.57 9.91 7.77 86.75 0.67 10.59 16 3 N -0.71 -12.71 5.50 -469.83 -2.58 -15.29 16 4 C 0.21 4.23 6.25 85.63 0.53 4.77 16 5 C 0.00 0.02 6.73 88.55 0.60 0.61 16 6 N -0.46 -18.62 10.55 -180.53 -1.90 -20.52 16 7 C 0.14 6.56 6.72 40.97 0.28 6.84 16 8 C 0.11 6.66 8.14 137.42 1.12 7.77 16 9 N -0.38 -23.08 12.37 -52.24 -0.65 -23.72 16 10 N -0.21 -13.30 13.46 37.02 0.50 -12.80 16 11 N -0.21 -13.96 13.45 37.02 0.50 -13.46 16 12 N -0.38 -24.06 12.47 -52.24 -0.65 -24.71 16 13 C -0.23 -8.01 11.12 67.02 0.75 -7.27 16 14 S 0.26 5.71 23.16 -56.49 -1.31 4.41 16 15 C -0.13 -1.50 5.87 -20.08 -0.12 -1.62 16 16 C -0.05 -0.62 9.24 22.74 0.21 -0.41 16 17 C 0.30 4.28 9.79 22.82 0.22 4.50 16 18 O -0.73 -25.27 17.23 -127.47 -2.20 -27.47 16 19 O -0.71 -20.69 17.23 -127.47 -2.20 -22.89 16 20 C -0.03 -0.10 9.74 22.52 0.22 0.12 16 21 C -0.07 0.10 10.00 22.25 0.22 0.32 16 22 C 0.19 1.23 7.29 22.77 0.17 1.40 16 23 F -0.09 -1.03 15.54 44.97 0.70 -0.33 16 24 H 0.41 6.92 6.49 -92.71 -0.60 6.32 16 25 H 0.10 2.22 8.14 -2.39 -0.02 2.20 16 26 H 0.13 1.84 8.14 -2.39 -0.02 1.82 16 27 H 0.19 6.31 8.06 -2.91 -0.02 6.28 16 28 H 0.18 2.67 6.10 -2.91 -0.02 2.66 16 29 H 0.34 10.37 8.90 -74.05 -0.66 9.71 16 30 H 0.34 8.88 8.90 -74.06 -0.66 8.22 16 31 H 0.21 0.21 7.76 -2.91 -0.02 0.19 16 32 H 0.24 -2.55 8.06 -2.91 -0.02 -2.57 16 Total: -1.00 -99.48 325.50 -7.03 -106.51 By element: Atomic # 1 Polarization: 36.87 SS G_CDS: -2.05 Total: 34.82 kcal Atomic # 6 Polarization: 22.75 SS G_CDS: 4.87 Total: 27.62 kcal Atomic # 7 Polarization: -105.71 SS G_CDS: -4.79 Total: -110.50 kcal Atomic # 8 Polarization: -58.07 SS G_CDS: -4.45 Total: -62.52 kcal Atomic # 9 Polarization: -1.03 SS G_CDS: 0.70 Total: -0.33 kcal Atomic # 16 Polarization: 5.71 SS G_CDS: -1.31 Total: 4.41 kcal Total: -99.48 -7.03 -106.51 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. REAL300020205314.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 237.080 kcal (2) G-P(sol) polarization free energy of solvation -99.476 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 137.603 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.031 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -106.507 kcal (6) G-S(sol) free energy of system = (1) + (5) 130.572 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.88 seconds