Wall clock time and date at job start Mon Jan 13 2020 18:46:39 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV 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 18:46:39 Heat of formation + Delta-G solvation = 176.382606 kcal Electronic energy + Delta-G solvation = -26469.527170 eV Core-core repulsion = 21937.945806 eV Total energy + Delta-G solvation = -4531.581364 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 = 2.53 seconds Orbital eigenvalues (eV) -49.76200 -41.20022 -40.91104 -39.51754 -39.00971 -35.49196 -33.05051 -32.42699 -31.83866 -31.42124 -31.05766 -30.75234 -29.08030 -27.54249 -25.12740 -24.06241 -23.18328 -21.19339 -21.12900 -20.64697 -19.32703 -19.05130 -17.97909 -17.65538 -17.00261 -16.65848 -16.18259 -15.62445 -15.55131 -15.36168 -15.22011 -14.69503 -14.53536 -14.36921 -14.30939 -14.12372 -13.99867 -13.68233 -13.46260 -13.16647 -12.64737 -12.47736 -12.30148 -11.48269 -10.76123 -10.60046 -10.51824 -10.47038 -10.38018 -10.00753 -9.62965 -9.43184 -9.32381 -9.26845 -9.21469 -9.13726 -8.54483 -8.52928 -7.47930 -5.61833 -2.49547 -0.54232 -0.23448 0.75734 1.45868 1.79119 1.84438 2.34725 2.62683 2.89547 2.99057 3.29447 3.43952 3.63256 3.89868 3.92049 4.26546 4.37535 4.52289 4.60820 4.69478 4.77591 4.85219 5.04030 5.18570 5.30117 5.42698 5.56469 5.74918 5.75951 6.25618 6.83062 7.08363 7.12395 7.31181 7.50568 7.74342 7.77371 8.05398 8.37437 11.15003 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 -0.505 6.505 2 C 0.568 3.432 3 N -0.711 5.711 4 C 0.208 3.792 5 C 0.000 4.000 6 N -0.417 5.417 7 C 0.194 3.806 8 C 0.104 3.896 9 N -0.365 5.365 10 N -0.186 5.186 11 N -0.189 5.189 12 N -0.346 5.346 13 C -0.224 4.224 14 S 0.116 5.884 15 C -0.132 4.132 16 C -0.052 4.052 17 C 0.288 3.712 18 O -0.631 6.631 19 O -0.661 6.661 20 C -0.053 4.053 21 C -0.122 4.122 22 C 0.177 3.823 23 F -0.089 7.089 24 H 0.406 0.594 25 H 0.106 0.894 26 H 0.098 0.902 27 H 0.186 0.814 28 H 0.181 0.819 29 H 0.342 0.658 30 H 0.337 0.663 31 H 0.185 0.815 32 H 0.185 0.815 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.509 -22.623 14.066 27.965 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 -0.381 6.381 2 C 0.353 3.647 3 N -0.364 5.364 4 C 0.082 3.918 5 C -0.279 4.279 6 N -0.132 5.132 7 C 0.062 3.938 8 C -0.176 4.176 9 N -0.232 5.232 10 N -0.177 5.177 11 N -0.181 5.181 12 N -0.212 5.212 13 C -0.366 4.366 14 S 0.367 5.633 15 C -0.136 4.136 16 C -0.070 4.070 17 C 0.275 3.725 18 O -0.460 6.460 19 O -0.490 6.490 20 C -0.071 4.071 21 C -0.140 4.140 22 C 0.156 3.844 23 F -0.066 7.066 24 H 0.243 0.757 25 H 0.124 0.876 26 H 0.116 0.884 27 H 0.203 0.797 28 H 0.198 0.802 29 H 0.179 0.821 30 H 0.173 0.827 31 H 0.202 0.798 32 H 0.202 0.798 Dipole moment (debyes) X Y Z Total from point charges -10.755 -22.330 13.711 28.325 hybrid contribution 2.747 0.187 -0.135 2.757 sum -8.008 -22.143 13.576 27.180 Atomic orbital electron populations 1.90926 1.11964 1.86540 1.48670 1.17393 0.86971 0.82452 0.77904 1.45907 1.11065 1.05062 1.74371 1.19754 0.90397 0.76531 1.05109 1.26550 1.05671 1.04075 0.91642 1.66051 1.08672 1.07855 1.30670 1.17248 0.94176 0.92327 0.90084 1.22681 1.04193 1.00108 0.90626 1.74877 1.15651 1.13208 1.19448 1.77966 1.22507 1.23446 0.93769 1.78004 1.08740 1.04572 1.26740 1.75021 1.21512 1.22052 1.02615 1.27055 1.07851 1.06733 0.94963 1.83621 1.38922 1.28386 1.12340 1.19957 0.89255 0.94921 1.09495 1.21510 0.89905 1.00212 0.95366 1.28424 0.45307 0.92274 1.06455 1.93471 1.23827 1.28737 1.99985 1.93469 1.23291 1.32222 1.99985 1.21518 0.90610 0.99624 0.95308 1.21132 0.89898 0.98917 1.04061 1.17919 0.78816 0.92309 0.95387 1.91717 1.26021 1.97009 1.91898 0.75729 0.87609 0.88410 0.79703 0.80214 0.82145 0.82707 0.79824 0.79806 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 47. 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 -6.53 15.33 5.31 0.08 -6.45 16 2 C 0.57 5.74 7.77 -12.39 -0.10 5.65 16 3 N -0.71 -7.20 5.50 -62.47 -0.34 -7.54 16 4 C 0.21 2.39 6.25 -5.19 -0.03 2.36 16 5 C 0.00 0.00 6.73 -13.54 -0.09 -0.09 16 6 N -0.42 -8.47 10.55 -8.41 -0.09 -8.55 16 7 C 0.19 4.42 6.72 -84.61 -0.57 3.85 16 8 C 0.10 2.97 8.14 -156.42 -1.27 1.69 16 9 N -0.36 -10.84 12.37 32.14 0.40 -10.45 16 10 N -0.19 -5.84 13.46 60.35 0.81 -5.03 16 11 N -0.19 -6.02 13.45 60.35 0.81 -5.21 16 12 N -0.35 -10.70 12.47 32.14 0.40 -10.30 16 13 C -0.22 -4.08 11.12 29.50 0.33 -3.75 16 14 S 0.12 1.51 23.16 -107.50 -2.49 -0.98 16 15 C -0.13 -0.98 5.87 -104.95 -0.62 -1.60 16 16 C -0.05 -0.38 9.24 -38.86 -0.36 -0.74 16 17 C 0.29 2.34 9.79 -38.73 -0.38 1.96 16 18 O -0.63 -9.54 17.23 -57.73 -0.99 -10.53 16 19 O -0.66 -9.17 17.23 -57.73 -0.99 -10.17 16 20 C -0.05 -0.24 9.74 -39.19 -0.38 -0.62 16 21 C -0.12 -0.36 10.00 -39.62 -0.40 -0.75 16 22 C 0.18 1.07 7.29 -38.81 -0.28 0.79 16 23 F -0.09 -0.72 15.54 2.25 0.03 -0.69 16 24 H 0.41 3.77 6.49 -40.82 -0.26 3.51 16 25 H 0.11 1.31 8.14 -51.93 -0.42 0.89 16 26 H 0.10 0.91 8.14 -51.93 -0.42 0.49 16 27 H 0.19 3.22 8.06 -52.48 -0.42 2.79 16 28 H 0.18 1.39 6.10 -52.48 -0.32 1.07 16 29 H 0.34 4.24 8.90 45.56 0.41 4.64 16 30 H 0.34 3.85 8.90 45.56 0.41 4.26 16 31 H 0.18 0.63 7.76 -52.48 -0.41 0.22 16 32 H 0.18 -0.08 8.06 -52.49 -0.42 -0.51 16 LS Contribution 325.50 15.07 4.91 4.91 Total: -1.00 -41.38 325.50 -3.49 -44.87 By element: Atomic # 1 Polarization: 19.24 SS G_CDS: -1.87 Total: 17.37 kcal Atomic # 6 Polarization: 12.89 SS G_CDS: -4.15 Total: 8.74 kcal Atomic # 7 Polarization: -49.06 SS G_CDS: 1.99 Total: -47.07 kcal Atomic # 8 Polarization: -25.24 SS G_CDS: -1.91 Total: -27.15 kcal Atomic # 9 Polarization: -0.72 SS G_CDS: 0.03 Total: -0.69 kcal Atomic # 16 Polarization: 1.51 SS G_CDS: -2.49 Total: -0.98 kcal Total LS contribution 4.91 Total: 4.91 kcal Total: -41.38 -3.49 -44.87 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 221.255 kcal (2) G-P(sol) polarization free energy of solvation -41.382 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 179.873 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.490 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.872 kcal (6) G-S(sol) free energy of system = (1) + (5) 176.383 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.54 seconds