Wall clock time and date at job start Wed Jan 15 2020 11:34:18 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 C 2 2 C 1.53000 * 1 3 3 H 1.09001 * 110.91592 * 2 1 4 4 C 1.54916 * 111.00523 * 236.09401 * 2 1 3 5 5 N 1.47424 * 104.82959 * 204.91597 * 4 2 1 6 6 C 1.34779 * 125.64691 * 204.08685 * 5 4 2 7 7 O 1.21525 * 119.99926 * 5.82689 * 6 5 4 8 8 C 1.48095 * 120.00252 * 185.81713 * 6 5 4 9 9 C 1.39547 * 119.96405 * 353.00239 * 8 6 5 10 10 C 1.37948 * 119.91163 * 179.71711 * 9 8 6 11 11 C 1.39095 * 119.90762 * 0.02562 * 10 9 8 12 12 C 1.39432 * 120.34051 * 359.97438 * 11 10 9 13 13 C 1.37895 * 119.80672 * 0.02562 * 12 11 10 14 14 C 1.50551 * 107.92384 * 180.02562 * 12 11 10 15 15 O 1.42648 * 109.34747 * 0.02562 * 14 12 11 16 Xx 1.42089 * 108.79160 * 359.97438 * 15 14 12 17 16 O 1.42003 * 126.47699 * 179.97438 * 16 15 14 18 17 C 1.47021 * 108.70562 * 24.35888 * 5 4 2 19 18 C 1.54334 * 107.26586 * 358.58241 * 18 5 4 20 19 H 1.08996 * 110.51289 * 96.45385 * 19 18 5 21 20 N 1.46497 * 111.00178 * 219.60380 * 19 18 5 22 21 C 1.34778 * 120.00094 * 268.77918 * 21 19 18 23 22 O 1.21597 * 119.99788 * 0.02562 * 22 21 19 24 23 C 1.47506 * 120.00495 * 179.97438 * 22 21 19 25 24 N 1.31182 * 122.57463 * 0.03008 * 24 22 21 26 25 S 1.56194 * 108.93277 * 179.97438 * 25 24 22 27 26 N 1.69340 * 97.40345 * 359.97438 * 26 25 24 28 27 C 1.30927 * 106.29265 * 359.75352 * 27 26 25 29 28 O 1.35797 * 123.73385 * 180.20240 * 28 27 26 30 29 H 1.09004 * 109.46665 * 182.45010 * 1 2 3 31 30 H 1.09000 * 109.47085 * 302.45108 * 1 2 3 32 31 H 1.08994 * 109.46889 * 62.45246 * 1 2 3 33 32 H 1.08999 * 110.36138 * 86.07893 * 4 2 1 34 33 H 1.08997 * 110.45767 * 323.80279 * 4 2 1 35 34 H 1.07998 * 120.04831 * 359.69401 * 9 8 6 36 35 H 1.08005 * 120.04726 * 179.97438 * 10 9 8 37 36 H 1.08003 * 120.01730 * 180.02562 * 13 12 11 38 37 H 1.08995 * 109.50187 * 119.98595 * 14 12 11 39 38 H 1.09000 * 109.50372 * 240.06386 * 14 12 11 40 39 H 0.96697 * 113.99781 * 0.02914 * 17 16 15 41 40 H 1.08998 * 109.88227 * 118.12792 * 18 5 4 42 41 H 1.09002 * 109.87979 * 239.29541 * 18 5 4 43 42 H 0.97005 * 120.00306 * 88.78245 * 21 19 18 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 1.5300 0.0000 0.0000 3 1 1.9191 1.0182 0.0000 4 6 2.0853 -0.8067 -1.2003 5 7 3.4272 -1.2431 -0.7732 6 6 4.4477 -1.5618 -1.5939 7 8 4.3363 -1.3999 -2.7931 8 6 5.7049 -2.1090 -1.0342 9 6 5.8890 -2.1583 0.3482 10 6 7.0581 -2.6736 0.8685 11 6 8.0503 -3.1421 0.0137 12 6 7.8699 -3.0944 -1.3681 13 6 6.7017 -2.5795 -1.8894 14 6 9.1022 -3.6669 -2.0163 15 8 10.0282 -4.0611 -1.0054 16 8 10.0674 -4.0176 1.5306 17 6 3.4658 -1.2794 0.6960 18 6 2.0862 -0.8079 1.2023 19 1 1.4468 -1.6631 1.4210 20 7 2.2247 0.0487 2.3827 21 6 2.1957 -0.4938 3.6161 22 8 2.0551 -1.6942 3.7492 23 6 2.3358 0.3686 4.8046 24 7 2.4903 1.6685 4.7199 25 16 2.6046 2.2603 6.1608 26 7 2.4529 0.8021 7.0083 27 6 2.3073 -0.1343 6.1049 28 8 2.1507 -1.4503 6.4013 29 1 -0.3633 -1.0268 0.0439 30 1 -0.3633 0.5514 0.8672 31 1 -0.3633 0.4753 -0.9111 32 1 2.1560 -0.1721 -2.0836 33 1 1.4525 -1.6705 -1.4042 34 1 5.1175 -1.7932 1.0099 35 1 7.2031 -2.7125 1.9381 36 1 6.5582 -2.5413 -2.9591 37 1 8.8280 -4.5344 -2.6165 38 1 9.5610 -2.9125 -2.6555 39 1 10.9467 -4.4165 1.4770 40 1 3.6601 -2.2963 1.0368 41 1 4.2424 -0.6084 1.0631 42 1 2.3372 1.0063 2.2765 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300031385889.mol2 43 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 11:34:18 Heat of formation + Delta-G solvation = 95.297184 kcal Electronic energy + Delta-G solvation = -33566.433342 eV Core-core repulsion = 28683.202026 eV Total energy + Delta-G solvation = -4883.231316 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 376.107 amu Computer time = 6.62 seconds Orbital eigenvalues (eV) -41.37113 -40.04858 -39.33120 -38.35459 -37.36797 -35.30539 -34.35100 -33.28056 -32.67356 -32.03161 -31.81420 -31.07964 -30.40977 -29.23462 -27.18857 -26.05897 -25.57976 -24.18797 -22.97770 -22.04768 -21.09483 -20.65202 -20.30160 -19.19843 -17.98554 -17.67479 -17.13318 -16.86971 -16.41385 -16.08133 -15.54217 -15.48435 -15.13165 -15.00244 -14.96411 -14.61774 -14.46828 -14.25196 -14.00174 -13.79505 -13.64488 -13.54034 -13.44445 -13.14562 -13.10424 -12.84079 -12.72467 -12.40510 -11.93849 -11.76517 -11.53730 -11.29128 -11.07855 -10.73661 -10.72883 -10.59641 -10.44919 -10.07480 -9.91467 -9.70695 -9.35713 -9.21288 -9.17597 -9.04665 -8.86912 -8.79824 -7.91072 -6.51851 -5.83329 -2.05503 -0.10694 0.35564 1.20248 2.09298 2.24726 2.35713 2.95456 2.96890 3.18096 3.25441 3.68841 3.82517 3.83907 4.04223 4.05448 4.21660 4.24538 4.30959 4.51163 4.67375 4.76710 4.80379 4.96015 5.04026 5.15245 5.21031 5.23724 5.29114 5.32058 5.37322 5.37752 5.38987 5.52108 5.54641 5.56360 5.63700 5.69852 5.75659 5.80453 5.95025 6.32819 6.42824 6.49826 6.88874 7.39053 7.55407 7.60328 8.09781 8.55240 8.95431 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.008396 B = 0.002796 C = 0.002240 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3334.306773 B =10012.617339 C =12499.243352 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.141 4.141 2 C -0.111 4.111 3 H 0.094 0.906 4 C 0.113 3.887 5 N -0.608 5.608 6 C 0.581 3.419 7 O -0.526 6.526 8 C -0.119 4.119 9 C -0.090 4.090 10 C -0.125 4.125 11 C 0.277 3.723 12 C -0.090 4.090 13 C -0.043 4.043 14 C 0.096 3.904 15 O -0.473 6.473 16 O -0.592 6.592 17 C 0.064 3.936 18 C 0.142 3.858 19 H 0.114 0.886 20 N -0.719 5.719 21 C 0.606 3.394 22 O -0.495 6.495 23 C -0.041 4.041 24 N -0.503 5.503 25 S 0.444 5.556 26 N -0.585 5.585 27 C 0.378 3.622 28 O -0.619 6.619 29 H 0.063 0.937 30 H 0.067 0.933 31 H 0.063 0.937 32 H 0.088 0.912 33 H 0.079 0.921 34 H 0.195 0.805 35 H 0.173 0.827 36 H 0.171 0.829 37 H 0.067 0.933 38 H 0.067 0.933 39 H 0.346 0.654 40 H 0.094 0.906 41 H 0.090 0.910 42 H 0.408 0.592 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.654 5.114 -16.833 17.670 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 -0.199 4.199 2 C -0.130 4.130 3 H 0.113 0.887 4 C -0.009 4.009 5 N -0.341 5.341 6 C 0.370 3.630 7 O -0.403 6.403 8 C -0.122 4.122 9 C -0.107 4.107 10 C -0.143 4.143 11 C 0.261 3.739 12 C -0.091 4.091 13 C -0.062 4.062 14 C 0.014 3.986 15 O -0.412 6.412 16 O -0.422 6.422 17 C -0.059 4.059 18 C 0.035 3.965 19 H 0.132 0.868 20 N -0.375 5.375 21 C 0.387 3.613 22 O -0.366 6.366 23 C -0.231 4.231 24 N -0.350 5.350 25 S 0.481 5.519 26 N -0.463 5.463 27 C 0.161 3.839 28 O -0.526 6.526 29 H 0.082 0.918 30 H 0.086 0.914 31 H 0.082 0.918 32 H 0.107 0.893 33 H 0.098 0.902 34 H 0.211 0.789 35 H 0.190 0.810 36 H 0.188 0.812 37 H 0.084 0.916 38 H 0.084 0.916 39 H 0.182 0.818 40 H 0.112 0.888 41 H 0.108 0.892 42 H 0.244 0.756 Dipole moment (debyes) X Y Z Total from point charges -1.951 5.654 -16.526 17.575 hybrid contribution 0.991 -1.341 -0.413 1.718 sum -0.960 4.313 -16.939 17.506 Atomic orbital electron populations 1.21700 0.92550 1.02941 1.02711 1.22688 0.97440 0.99806 0.93107 0.88741 1.22395 0.81720 0.98932 0.97855 1.48201 1.12691 1.66452 1.06737 1.17582 0.81952 0.77960 0.85510 1.90810 1.81507 1.53899 1.14113 1.20055 0.95830 1.02762 0.93526 1.23029 0.95325 0.96690 0.95623 1.21748 0.89346 0.98887 1.04271 1.31154 0.63330 0.93833 0.85618 1.23407 0.97784 0.99976 0.87961 1.21068 0.88917 0.94200 1.01994 1.20514 0.87069 0.97855 0.93126 1.94978 1.37928 1.85205 1.23047 1.93521 1.36998 1.87098 1.24554 1.23213 1.00012 1.02907 0.79810 1.21961 0.94414 0.95169 0.84921 0.86815 1.45792 1.76349 1.11190 1.04128 1.17057 0.76312 0.86746 0.81136 1.90848 1.46660 1.13835 1.85277 1.22909 1.13494 0.88724 0.97987 1.72134 1.17497 1.13948 1.31409 1.81626 1.59646 1.22458 0.88170 1.77556 1.43314 0.99645 1.25760 1.20875 0.85134 0.92905 0.85014 1.93967 1.64144 1.06317 1.88215 0.91834 0.91426 0.91818 0.89324 0.90238 0.78921 0.80981 0.81223 0.91567 0.91581 0.81824 0.88816 0.89240 0.75584 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 75. 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 -0.14 -0.95 9.30 37.16 0.35 -0.60 16 2 C -0.11 -0.81 3.27 -88.47 -0.29 -1.10 16 3 H 0.09 0.64 8.01 -51.93 -0.42 0.22 16 4 C 0.11 0.86 6.40 -2.53 -0.02 0.85 16 5 N -0.61 -5.50 3.33 -176.29 -0.59 -6.08 16 6 C 0.58 6.14 7.82 -12.21 -0.10 6.05 16 7 O -0.53 -6.87 16.59 5.34 0.09 -6.78 16 8 C -0.12 -1.13 5.88 -104.89 -0.62 -1.75 16 9 C -0.09 -0.81 8.60 -39.20 -0.34 -1.14 16 10 C -0.12 -1.28 10.08 -39.37 -0.40 -1.68 16 11 C 0.28 3.52 10.27 -38.82 -0.40 3.12 16 12 C -0.09 -0.99 6.30 -104.38 -0.66 -1.64 16 13 C -0.04 -0.40 9.58 -39.23 -0.38 -0.77 16 14 C 0.10 1.18 7.74 35.93 0.28 1.46 16 15 O -0.47 -8.38 15.05 -56.57 -0.85 -9.23 16 16 O -0.59 -11.01 18.54 -56.57 -1.05 -12.06 16 17 C 0.06 0.58 4.63 -3.06 -0.01 0.57 16 18 C 0.14 1.43 2.77 -66.09 -0.18 1.25 16 19 H 0.11 1.30 7.42 -51.93 -0.39 0.91 16 20 N -0.72 -9.38 5.11 -53.07 -0.27 -9.65 16 21 C 0.61 11.74 7.81 -12.48 -0.10 11.64 16 22 O -0.50 -11.36 15.37 -13.01 -0.20 -11.56 16 23 C -0.04 -0.92 6.69 -83.92 -0.56 -1.48 16 24 N -0.50 -9.49 10.83 24.02 0.26 -9.23 16 25 S 0.44 8.28 24.20 -107.50 -2.60 5.68 16 26 N -0.59 -14.73 12.18 28.49 0.35 -14.38 16 27 C 0.38 10.31 8.19 -17.49 -0.14 10.17 16 28 O -0.62 -20.02 17.64 -37.39 -0.66 -20.68 16 29 H 0.06 0.43 8.11 -51.93 -0.42 0.01 16 30 H 0.07 0.53 8.14 -51.93 -0.42 0.10 16 31 H 0.06 0.34 8.14 -51.93 -0.42 -0.08 16 32 H 0.09 0.68 7.98 -51.93 -0.41 0.26 16 33 H 0.08 0.56 8.04 -51.93 -0.42 0.14 16 34 H 0.19 1.58 2.72 -58.64 -0.16 1.42 16 35 H 0.17 1.63 8.06 -52.48 -0.42 1.21 16 36 H 0.17 1.32 7.65 -52.48 -0.40 0.92 16 37 H 0.07 0.71 8.14 -51.93 -0.42 0.28 16 38 H 0.07 0.70 8.14 -51.93 -0.42 0.28 16 39 H 0.35 5.36 9.30 45.56 0.42 5.78 16 40 H 0.09 0.85 6.75 -51.93 -0.35 0.50 16 41 H 0.09 0.77 6.61 -51.93 -0.34 0.42 16 42 H 0.41 4.71 8.05 -40.82 -0.33 4.38 16 LS Contribution 375.42 15.07 5.66 5.66 Total: -1.00 -37.86 375.42 -8.75 -46.62 By element: Atomic # 1 Polarization: 22.10 SS G_CDS: -5.33 Total: 16.77 kcal Atomic # 6 Polarization: 28.50 SS G_CDS: -3.56 Total: 24.94 kcal Atomic # 7 Polarization: -39.10 SS G_CDS: -0.25 Total: -39.35 kcal Atomic # 8 Polarization: -57.65 SS G_CDS: -2.67 Total: -60.32 kcal Atomic # 16 Polarization: 8.28 SS G_CDS: -2.60 Total: 5.68 kcal Total LS contribution 5.66 Total: 5.66 kcal Total: -37.86 -8.75 -46.62 kcal The number of atoms in the molecule is 42 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. REAL300031385889.mol2 43 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 141.914 kcal (2) G-P(sol) polarization free energy of solvation -37.863 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 104.051 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.754 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.617 kcal (6) G-S(sol) free energy of system = (1) + (5) 95.297 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.63 seconds