Wall clock time and date at job start Thu Jan 16 2020 23:35:25 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 1.52997 * 1 3 3 N 1.46898 * 109.47246 * 2 1 4 4 C 1.46902 * 110.99982 * 274.99792 * 3 2 1 5 5 C 1.50696 * 109.47055 * 179.97438 * 4 3 2 6 6 C 1.38372 * 119.87624 * 90.00103 * 5 4 3 7 7 C 1.37974 * 120.12217 * 179.97438 * 6 5 4 8 8 C 1.39386 * 119.87591 * 0.02562 * 7 6 5 9 Xx 1.57007 * 120.11998 * 179.97438 * 8 7 6 10 9 O 1.41999 * 120.00120 * 0.02562 * 9 8 7 11 10 O 1.42000 * 119.99657 * 179.97438 * 9 8 7 12 11 C 1.39393 * 119.76082 * 0.25305 * 8 7 6 13 12 C 1.37971 * 119.86936 * 359.51307 * 12 8 7 14 13 C 1.50709 * 109.46914 * 119.99878 * 2 1 3 15 14 N 1.29455 * 124.69592 * 285.02289 * 14 2 1 16 15 C 1.30807 * 117.48734 * 179.97438 * 15 14 2 17 16 C 1.36963 * 113.90858 * 0.02562 * 16 15 14 18 17 C 1.46161 * 126.18732 * 180.02562 * 17 16 15 19 18 O 1.22472 * 120.00000 * 359.97438 * 18 17 16 20 19 O 1.22477 * 119.99806 * 179.97438 * 18 17 16 21 20 S 1.70921 * 124.69610 * 104.72427 * 14 2 1 22 21 H 1.09002 * 109.47231 * 60.00431 * 1 2 3 23 22 H 1.09006 * 109.46888 * 180.02562 * 1 2 3 24 23 H 1.08998 * 109.47330 * 299.99849 * 1 2 3 25 24 H 1.09002 * 109.47084 * 239.99700 * 2 1 3 26 25 H 1.00904 * 110.99898 * 38.95418 * 3 2 1 27 26 H 1.09000 * 109.46885 * 60.00022 * 4 3 2 28 27 H 1.08999 * 109.46920 * 300.00385 * 4 3 2 29 28 H 1.08005 * 119.93680 * 359.97438 * 6 5 4 30 29 H 1.08002 * 120.06104 * 179.97438 * 7 6 5 31 30 H 0.96692 * 114.00189 * 180.02562 * 10 9 8 32 31 H 0.96708 * 113.99780 * 179.97438 * 11 9 8 33 32 H 1.07997 * 120.06280 * 179.74775 * 12 8 7 34 33 H 1.08011 * 119.93633 * 180.23315 * 13 12 8 35 34 H 1.08007 * 123.04353 * 179.97438 * 16 15 14 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 7 2.0197 1.3850 0.0000 4 6 2.0825 1.9211 -1.3662 5 6 2.5874 3.3404 -1.3261 6 6 3.9454 3.5916 -1.4121 7 6 4.4132 4.8892 -1.3764 8 6 3.5150 5.9479 -1.2530 9 8 5.4341 7.6874 -1.2998 10 8 3.1237 8.5032 -1.0858 11 6 2.1485 5.6887 -1.1608 12 6 1.6915 4.3876 -1.2024 13 6 2.0323 -0.7104 1.2306 14 7 2.0178 -0.2135 2.4259 15 6 2.4899 -0.9556 3.3940 16 6 2.9418 -2.1818 2.9837 17 6 3.5193 -3.2185 3.8370 18 8 3.6347 -3.0265 5.0411 19 8 3.8878 -4.2791 3.3479 20 16 2.6933 -2.2866 1.2423 21 1 -0.3634 0.5138 -0.8900 22 1 -0.3633 -1.0277 0.0005 23 1 -0.3634 0.5138 0.8900 24 1 1.8933 -0.5139 -0.8900 25 1 1.4495 1.9701 0.5922 26 1 1.0871 1.9023 -1.8100 27 1 2.7589 1.3112 -1.9651 28 1 4.6405 2.7704 -1.5074 29 1 5.4734 5.0841 -1.4432 30 1 5.6614 8.6266 -1.2649 31 1 3.5409 9.3755 -1.0686 32 1 1.4485 6.5051 -1.0609 33 1 0.6325 4.1858 -1.1350 34 1 2.5214 -0.6306 4.4235 There are 53 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 53 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 REAL300018113896.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:35:25 Heat of formation + Delta-G solvation = 52.652600 kcal Electronic energy + Delta-G solvation = -21593.219291 eV Core-core repulsion = 17853.426441 eV Total energy + Delta-G solvation = -3739.792850 eV No. of doubly occupied orbitals = 53 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 294.086 amu Computer time = 0.59 seconds Orbital eigenvalues (eV) -40.41270 -39.11107 -37.32546 -36.58576 -33.10109 -32.41100 -32.19319 -32.14074 -31.56676 -29.91107 -28.61129 -25.86157 -25.02045 -23.63570 -22.28042 -21.85831 -20.32175 -18.13126 -17.28499 -16.74123 -16.39673 -15.67683 -15.48775 -15.31616 -14.83734 -14.64312 -14.55072 -14.20497 -13.99156 -13.95457 -13.86337 -13.28272 -13.11581 -12.95092 -12.74859 -12.74219 -12.29065 -12.07256 -11.92394 -11.52012 -10.66585 -10.32947 -10.22248 -10.10650 -9.93391 -9.24837 -9.09046 -8.75115 -8.61137 -8.01620 -7.90768 -7.76876 -7.64206 -5.44727 -2.18864 0.04798 0.24951 1.23158 2.01152 2.56165 2.60044 3.41126 3.62008 3.79491 3.83437 4.06437 4.16526 4.20895 4.43120 4.73386 4.74726 4.81204 4.93326 5.04220 5.06205 5.18423 5.31085 5.32388 5.47523 5.60918 5.64864 5.75321 5.82996 5.94620 6.25604 6.39610 6.56239 6.97680 7.02731 7.33664 7.51687 8.38561 10.17316 10.59525 Molecular weight = 294.09amu Principal moments of inertia in cm(-1) A = 0.022503 B = 0.003078 C = 0.002901 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1243.995210 B = 9096.064276 C = 9648.368516 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.177 4.177 2 C 0.176 3.824 3 N -0.669 5.669 4 C 0.094 3.906 5 C -0.068 4.068 6 C -0.050 4.050 7 C -0.107 4.107 8 C 0.324 3.676 9 O -0.676 6.676 10 O -0.682 6.682 11 C -0.108 4.108 12 C -0.070 4.070 13 C -0.001 4.001 14 N -0.459 5.459 15 C 0.041 3.959 16 C -0.236 4.236 17 C 0.549 3.451 18 O -0.668 6.668 19 O -0.679 6.679 20 S 0.153 5.847 21 H 0.060 0.940 22 H 0.068 0.932 23 H 0.068 0.932 24 H 0.095 0.905 25 H 0.354 0.646 26 H 0.053 0.947 27 H 0.094 0.906 28 H 0.170 0.830 29 H 0.174 0.826 30 H 0.332 0.668 31 H 0.331 0.669 32 H 0.172 0.828 33 H 0.165 0.835 34 H 0.176 0.824 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.962 14.283 -18.240 24.497 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 -0.237 4.237 2 C 0.063 3.937 3 N -0.301 5.301 4 C -0.035 4.035 5 C -0.069 4.069 6 C -0.068 4.068 7 C -0.125 4.125 8 C 0.314 3.686 9 O -0.505 6.505 10 O -0.512 6.512 11 C -0.125 4.125 12 C -0.088 4.088 13 C -0.277 4.277 14 N -0.174 5.174 15 C -0.112 4.112 16 C -0.361 4.361 17 C 0.382 3.618 18 O -0.584 6.584 19 O -0.594 6.594 20 S 0.407 5.593 21 H 0.079 0.921 22 H 0.087 0.913 23 H 0.087 0.913 24 H 0.113 0.887 25 H 0.175 0.825 26 H 0.071 0.929 27 H 0.113 0.887 28 H 0.187 0.813 29 H 0.191 0.809 30 H 0.167 0.833 31 H 0.166 0.834 32 H 0.190 0.810 33 H 0.182 0.818 34 H 0.193 0.807 Dipole moment (debyes) X Y Z Total from point charges -7.660 12.148 -18.728 23.601 hybrid contribution -0.165 2.988 0.805 3.099 sum -7.825 15.137 -17.924 24.731 Atomic orbital electron populations 1.22478 0.95284 1.03614 1.02324 1.19848 0.92954 0.88208 0.92713 1.60387 1.58918 1.02399 1.08416 1.20999 1.00690 0.89815 0.91961 1.20373 0.93360 0.96545 0.96594 1.21227 0.95798 0.92127 0.97676 1.21741 1.03909 0.86615 1.00204 1.28606 0.87545 0.46435 1.05966 1.93497 1.34290 1.23334 1.99409 1.93494 1.32801 1.25401 1.99459 1.21631 0.92550 0.97793 1.00533 1.21169 1.01294 0.86875 0.99437 1.26771 1.06784 0.97537 0.96612 1.65780 1.17558 1.35384 0.98670 1.22347 0.99772 0.89958 0.99173 1.29447 1.07011 1.03855 0.95741 1.15682 0.78068 0.83002 0.85070 1.90819 1.65708 1.84532 1.17356 1.90812 1.59685 1.29495 1.79439 1.83687 1.54605 1.13178 1.07839 0.92056 0.91289 0.91325 0.88675 0.82546 0.92877 0.88741 0.81274 0.80927 0.83315 0.83394 0.81042 0.81809 0.80656 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 13. 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 -0.18 -1.53 9.14 37.16 0.34 -1.19 16 2 C 0.18 1.85 3.08 -68.86 -0.21 1.63 16 3 N -0.67 -5.87 6.19 -109.22 -0.68 -6.55 16 4 C 0.09 0.46 5.60 -4.98 -0.03 0.43 16 5 C -0.07 -0.33 5.40 -104.53 -0.56 -0.89 16 6 C -0.05 -0.26 9.68 -39.63 -0.38 -0.65 16 7 C -0.11 -0.78 9.75 -39.25 -0.38 -1.16 16 8 C 0.32 3.13 9.80 -38.72 -0.38 2.75 16 9 O -0.68 -11.09 17.25 -57.73 -1.00 -12.09 16 10 O -0.68 -11.06 17.25 -57.73 -1.00 -12.05 16 11 C -0.11 -0.71 9.75 -39.25 -0.38 -1.10 16 12 C -0.07 -0.29 9.68 -39.63 -0.38 -0.67 16 13 C 0.00 -0.02 6.24 -13.28 -0.08 -0.11 16 14 N -0.46 -8.81 10.45 -11.22 -0.12 -8.93 16 15 C 0.04 0.93 11.17 -18.45 -0.21 0.73 16 16 C -0.24 -6.11 6.51 -36.87 -0.24 -6.35 16 17 C 0.55 17.86 8.02 33.91 0.27 18.13 16 18 O -0.67 -23.41 17.77 -20.69 -0.37 -23.78 16 19 O -0.68 -23.64 17.87 -20.69 -0.37 -24.01 16 20 S 0.15 3.01 22.99 -107.50 -2.47 0.54 16 21 H 0.06 0.35 7.45 -51.93 -0.39 -0.04 16 22 H 0.07 0.64 8.14 -51.93 -0.42 0.22 16 23 H 0.07 0.67 8.13 -51.93 -0.42 0.25 16 24 H 0.10 0.84 7.80 -51.93 -0.40 0.43 16 25 H 0.35 3.10 8.46 -39.29 -0.33 2.77 16 26 H 0.05 0.16 7.38 -51.93 -0.38 -0.22 16 27 H 0.09 0.40 8.00 -51.93 -0.42 -0.02 16 28 H 0.17 0.62 8.06 -52.48 -0.42 0.20 16 29 H 0.17 1.28 7.77 -52.49 -0.41 0.87 16 30 H 0.33 4.52 8.90 45.56 0.41 4.92 16 31 H 0.33 4.47 8.90 45.56 0.41 4.88 16 32 H 0.17 1.12 7.77 -52.49 -0.41 0.71 16 33 H 0.16 0.23 8.06 -52.48 -0.42 -0.19 16 34 H 0.18 3.93 8.06 -52.48 -0.42 3.51 16 LS Contribution 326.48 15.07 4.92 4.92 Total: -1.00 -44.35 326.48 -7.75 -52.10 By element: Atomic # 1 Polarization: 22.34 SS G_CDS: -4.04 Total: 18.30 kcal Atomic # 6 Polarization: 14.19 SS G_CDS: -2.63 Total: 11.56 kcal Atomic # 7 Polarization: -14.69 SS G_CDS: -0.79 Total: -15.48 kcal Atomic # 8 Polarization: -69.20 SS G_CDS: -2.73 Total: -71.93 kcal Atomic # 16 Polarization: 3.01 SS G_CDS: -2.47 Total: 0.54 kcal Total LS contribution 4.92 Total: 4.92 kcal Total: -44.35 -7.75 -52.10 kcal The number of atoms in the molecule is 34 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. REAL300018113896.mol2 35 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 104.751 kcal (2) G-P(sol) polarization free energy of solvation -44.349 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 60.402 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.749 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.098 kcal (6) G-S(sol) free energy of system = (1) + (5) 52.653 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.59 seconds