Wall clock time and date at job start Mon Jan 13 2020 20:04:42 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 1.21584 * 1 3 3 N 1.34777 * 119.99738 * 2 1 4 4 C 1.39718 * 120.00016 * 4.64332 * 3 2 1 5 5 C 1.38708 * 120.12119 * 325.00501 * 4 3 2 6 6 C 1.38168 * 120.05743 * 180.23795 * 5 4 3 7 7 C 1.38470 * 120.29819 * 359.48571 * 6 5 4 8 8 Cl 1.73591 * 119.88171 * 180.26033 * 7 6 5 9 9 C 1.38174 * 120.23388 * 0.51644 * 7 6 5 10 10 C 1.39188 * 119.94460 * 359.74577 * 9 7 6 11 11 C 1.48402 * 120.14966 * 179.97438 * 10 9 7 12 12 N 1.32875 * 126.66819 * 179.70556 * 11 10 9 13 13 N 1.28927 * 107.55013 * 179.83682 * 12 11 10 14 14 N 1.28733 * 109.11608 * 0.43279 * 13 12 11 15 15 N 1.28930 * 109.11228 * 359.73051 * 14 13 12 16 16 C 1.47688 * 119.99966 * 180.02562 * 2 1 3 17 17 C 1.39298 * 120.10854 * 179.71708 * 16 2 1 18 18 C 1.39144 * 119.75610 * 179.79329 * 17 16 2 19 Xx 1.56997 * 120.01224 * 180.23728 * 18 17 16 20 19 O 1.42004 * 119.99701 * 180.23257 * 19 18 17 21 20 O 1.41995 * 120.00240 * 0.22502 * 19 18 17 22 21 C 1.39618 * 119.97112 * 0.46250 * 18 17 16 23 22 C 1.37901 * 120.21773 * 359.79396 * 22 18 17 24 23 C 1.38472 * 120.25094 * 359.97263 * 23 22 18 25 24 F 1.35101 * 119.99037 * 179.97438 * 24 23 22 26 25 H 0.96999 * 119.99448 * 184.64109 * 3 2 1 27 26 H 1.08002 * 119.97594 * 359.95943 * 5 4 3 28 27 H 1.07997 * 119.85393 * 179.72953 * 6 5 4 29 28 H 1.08006 * 120.02552 * 179.71787 * 9 7 6 30 29 H 1.08008 * 120.12057 * 0.03058 * 17 16 2 31 30 H 0.96700 * 113.99921 * 179.97438 * 20 19 18 32 31 H 0.96703 * 113.99643 * 179.97438 * 21 19 18 33 32 H 1.07997 * 119.89062 * 179.76654 * 22 18 17 34 33 H 1.08002 * 119.87303 * 179.97438 * 23 22 18 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 1.2158 0.0000 0.0000 3 7 1.8897 1.1672 0.0000 4 6 1.1945 2.3752 0.0980 5 6 -0.0499 2.5126 -0.4993 6 6 -0.7340 3.7094 -0.4058 7 6 -0.1881 4.7735 0.2921 8 17 -1.0601 6.2700 0.4085 9 6 1.0506 4.6500 0.8917 10 6 1.7509 3.4507 0.7992 11 6 3.0819 3.3134 1.4410 12 7 3.8561 2.2334 1.4391 13 7 4.9254 2.5205 2.0996 14 7 4.8469 3.7340 2.5223 15 7 3.7285 4.2446 2.1341 16 6 1.9543 -1.2790 -0.0006 17 6 3.3472 -1.2817 -0.0065 18 6 4.0355 -2.4909 -0.0027 19 8 6.3076 -3.7352 -0.0048 20 8 6.3233 -1.2758 -0.0038 21 6 3.3294 -3.6954 -0.0026 22 6 1.9504 -3.6915 -0.0021 23 6 1.2562 -2.4934 -0.0011 24 9 -0.0948 -2.4957 -0.0011 25 1 2.8573 1.1686 -0.0680 26 1 -0.4824 1.6849 -1.0417 27 1 -1.7007 3.8141 -0.8757 28 1 1.4753 5.4837 1.4314 29 1 3.8910 -0.3485 -0.0102 30 1 7.2699 -3.6403 -0.0057 31 1 7.2844 -1.3831 -0.0040 32 1 3.8650 -4.6332 -0.0034 33 1 1.4098 -4.6265 -0.0025 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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). Cl: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300019896644.mol2 34 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 20:04:42 Heat of formation + Delta-G solvation = 150.962161 kcal Electronic energy + Delta-G solvation = -29309.739632 eV Core-core repulsion = 24549.067446 eV Total energy + Delta-G solvation = -4760.672186 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 349.052 amu Computer time = 1.74 seconds Orbital eigenvalues (eV) -49.48813 -41.44726 -40.79991 -39.42293 -38.21183 -36.31870 -34.68880 -32.54677 -32.10212 -31.95315 -31.47763 -30.93626 -30.73538 -29.41197 -28.40176 -25.03464 -23.47517 -23.34587 -22.31164 -20.70131 -20.45180 -20.13663 -18.62086 -17.54103 -17.46962 -16.75327 -16.39504 -16.24006 -15.33865 -15.32204 -15.03044 -14.67677 -14.42389 -14.41704 -14.26459 -14.01881 -13.94884 -13.79400 -13.54304 -13.26527 -13.08987 -12.63577 -12.27025 -11.97461 -11.79256 -11.37930 -10.78791 -10.50036 -10.30463 -10.23701 -10.16119 -10.07096 -9.88725 -9.67547 -9.31206 -9.29897 -8.91878 -8.76515 -8.72852 -8.12524 -7.38036 -5.25311 -2.14149 -0.23627 0.11350 1.21398 1.47704 2.15544 2.32688 2.75598 2.99773 3.29390 3.63578 3.65801 3.76599 3.96966 4.20028 4.25755 4.49570 4.61495 4.82322 4.91375 5.04420 5.10678 5.12467 5.31009 5.41066 5.49976 5.61649 5.64424 6.03685 6.18696 6.33763 6.43137 6.53670 6.99347 7.13238 7.35897 7.44428 7.61471 7.65808 7.67598 7.96422 8.20346 10.97218 Molecular weight = 349.05amu Principal moments of inertia in cm(-1) A = 0.011038 B = 0.003973 C = 0.003010 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2536.142690 B = 7045.988148 C = 9299.420851 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 0.563 3.437 3 N -0.637 5.637 4 C 0.153 3.847 5 C -0.108 4.108 6 C -0.106 4.106 7 C -0.042 4.042 8 Cl -0.079 7.079 9 C -0.077 4.077 10 C 0.037 3.963 11 C 0.081 3.919 12 N -0.386 5.386 13 N -0.174 5.174 14 N -0.181 5.181 15 N -0.360 5.360 16 C -0.130 4.130 17 C -0.045 4.045 18 C 0.286 3.714 19 O -0.684 6.684 20 O -0.595 6.595 21 C -0.053 4.053 22 C -0.127 4.127 23 C 0.174 3.826 24 F -0.091 7.091 25 H 0.428 0.572 26 H 0.149 0.851 27 H 0.134 0.866 28 H 0.145 0.855 29 H 0.190 0.810 30 H 0.332 0.668 31 H 0.342 0.658 32 H 0.183 0.817 33 H 0.183 0.817 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.378 -10.317 -7.865 16.613 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 0.349 3.651 3 N -0.285 5.285 4 C 0.056 3.944 5 C -0.128 4.128 6 C -0.127 4.127 7 C -0.069 4.069 8 Cl -0.050 7.050 9 C -0.098 4.098 10 C 0.032 3.968 11 C -0.197 4.197 12 N -0.252 5.252 13 N -0.164 5.164 14 N -0.172 5.172 15 N -0.225 5.225 16 C -0.134 4.134 17 C -0.063 4.063 18 C 0.273 3.727 19 O -0.512 6.512 20 O -0.423 6.423 21 C -0.071 4.071 22 C -0.146 4.146 23 C 0.153 3.847 24 F -0.069 7.069 25 H 0.272 0.728 26 H 0.166 0.834 27 H 0.152 0.848 28 H 0.163 0.837 29 H 0.206 0.794 30 H 0.166 0.834 31 H 0.178 0.822 32 H 0.200 0.800 33 H 0.200 0.800 Dipole moment (debyes) X Y Z Total from point charges -11.700 -10.303 -7.320 17.223 hybrid contribution 1.827 0.273 -0.180 1.856 sum -9.873 -10.030 -7.499 15.947 Atomic orbital electron populations 1.90855 1.12019 1.86552 1.48700 1.17550 0.86957 0.82831 0.77720 1.43506 1.12719 1.03154 1.69139 1.17603 0.93451 0.85233 0.98071 1.21044 0.93887 0.97833 1.00015 1.20822 1.00528 0.91366 0.99952 1.20722 0.94368 0.88149 1.03694 1.98338 1.76129 1.33241 1.97308 1.20879 0.92226 0.97666 0.99070 1.17326 0.91437 0.92668 0.95418 1.23520 0.97485 0.91386 1.07293 1.74335 1.02173 1.26633 1.22105 1.77987 1.15867 1.10227 1.12334 1.78017 1.12978 1.04278 1.21972 1.74919 1.03190 1.29319 1.15050 1.19870 0.89362 0.94589 1.09623 1.21719 0.90022 1.00882 0.93675 1.28436 0.45832 0.92107 1.06327 1.93493 1.22635 1.35137 1.99984 1.93537 1.23744 1.25070 1.99977 1.21476 0.90567 0.99498 0.95546 1.21055 0.89983 0.98670 1.04872 1.17896 0.78670 0.92303 0.95824 1.91692 1.26139 1.97030 1.92044 0.72756 0.83361 0.84801 0.83679 0.79360 0.83360 0.82184 0.79982 0.80017 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.50 -8.51 12.76 5.29 0.07 -8.44 16 2 C 0.56 8.81 7.61 -12.40 -0.09 8.72 16 3 N -0.64 -11.17 4.69 -10.58 -0.05 -11.22 16 4 C 0.15 2.85 6.31 -83.46 -0.53 2.33 16 5 C -0.11 -1.71 8.69 -39.43 -0.34 -2.06 16 6 C -0.11 -1.55 9.81 -39.52 -0.39 -1.94 16 7 C -0.04 -0.67 6.31 -39.52 -0.25 -0.92 16 8 Cl -0.08 -1.10 28.95 -51.86 -1.50 -2.60 16 9 C -0.08 -1.45 9.47 -39.25 -0.37 -1.82 16 10 C 0.04 0.79 5.89 -104.72 -0.62 0.17 16 11 C 0.08 2.07 7.87 -156.42 -1.23 0.84 16 12 N -0.39 -10.13 9.74 32.13 0.31 -9.81 16 13 N -0.17 -5.02 13.45 60.35 0.81 -4.21 16 14 N -0.18 -5.35 13.45 60.35 0.81 -4.54 16 15 N -0.36 -10.09 12.15 32.13 0.39 -9.70 16 16 C -0.13 -1.62 5.87 -104.96 -0.62 -2.24 16 17 C -0.04 -0.59 9.24 -38.85 -0.36 -0.95 16 18 C 0.29 3.59 9.79 -38.73 -0.38 3.22 16 19 O -0.68 -11.84 17.23 -57.73 -0.99 -12.83 16 20 O -0.59 -11.57 17.23 -57.73 -0.99 -12.56 16 21 C -0.05 -0.43 9.74 -39.19 -0.38 -0.81 16 22 C -0.13 -0.80 10.00 -39.62 -0.40 -1.20 16 23 C 0.17 1.71 7.29 -38.81 -0.28 1.42 16 24 F -0.09 -1.02 15.54 2.25 0.03 -0.99 16 25 H 0.43 7.86 4.53 -40.82 -0.18 7.67 16 26 H 0.15 2.21 6.21 -52.49 -0.33 1.89 16 27 H 0.13 1.57 8.06 -52.49 -0.42 1.15 16 28 H 0.15 2.81 7.88 -52.48 -0.41 2.40 16 29 H 0.19 2.95 6.11 -52.48 -0.32 2.63 16 30 H 0.33 4.88 8.90 45.56 0.41 5.29 16 31 H 0.34 5.49 8.90 45.56 0.41 5.89 16 32 H 0.18 1.21 7.76 -52.49 -0.41 0.81 16 33 H 0.18 0.44 8.06 -52.49 -0.42 0.02 16 LS Contribution 325.51 15.07 4.91 4.91 Total: -1.00 -35.39 325.51 -4.13 -39.52 By element: Atomic # 1 Polarization: 29.43 SS G_CDS: -1.69 Total: 27.74 kcal Atomic # 6 Polarization: 10.99 SS G_CDS: -6.24 Total: 4.75 kcal Atomic # 7 Polarization: -41.77 SS G_CDS: 2.28 Total: -39.49 kcal Atomic # 8 Polarization: -31.92 SS G_CDS: -1.92 Total: -33.84 kcal Atomic # 9 Polarization: -1.02 SS G_CDS: 0.03 Total: -0.99 kcal Atomic # 17 Polarization: -1.10 SS G_CDS: -1.50 Total: -2.60 kcal Total LS contribution 4.91 Total: 4.91 kcal Total: -35.39 -4.13 -39.52 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. REAL300019896644.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 190.485 kcal (2) G-P(sol) polarization free energy of solvation -35.395 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 155.090 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.128 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -39.523 kcal (6) G-S(sol) free energy of system = (1) + (5) 150.962 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.74 seconds