Wall clock time and date at job start Mon Jan 13 2020 20:14:16 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 1.21557 * 1 3 3 C 1.47795 * 119.99943 * 2 1 4 4 C 1.39299 * 120.09497 * 138.98675 * 3 2 1 5 5 C 1.39151 * 119.74414 * 179.72392 * 4 3 2 6 Xx 1.56992 * 120.03171 * 180.02562 * 5 4 3 7 6 O 1.42001 * 119.99872 * 359.97438 * 6 5 4 8 7 O 1.42000 * 119.99836 * 180.02562 * 6 5 4 9 8 C 1.39549 * 119.93332 * 359.97438 * 5 4 3 10 9 C 1.38004 * 120.19693 * 0.02562 * 9 5 4 11 10 C 1.38282 * 120.25715 * 359.95119 * 10 9 5 12 11 Cl 1.73596 * 119.97117 * 180.02562 * 11 10 9 13 12 N 1.34776 * 120.00039 * 179.97438 * 2 1 3 14 13 C 1.47425 * 125.64695 * 184.66212 * 13 2 1 15 14 C 1.54907 * 104.83244 * 204.09365 * 14 13 2 16 15 C 1.55155 * 101.58357 * 322.99330 * 15 14 13 17 16 C 1.47022 * 125.64799 * 4.36012 * 13 2 1 18 17 H 1.08993 * 109.88271 * 59.55589 * 17 13 2 19 18 C 1.50701 * 109.87955 * 298.39026 * 17 13 2 20 19 N 1.32105 * 126.53632 * 314.68670 * 19 17 13 21 20 N 1.28933 * 107.64406 * 179.87196 * 20 19 17 22 21 N 1.28792 * 108.89467 * 0.40059 * 21 20 19 23 22 N 1.28943 * 108.88730 * 359.74497 * 22 21 20 24 23 H 1.07999 * 120.12482 * 359.70581 * 4 3 2 25 24 H 0.96707 * 113.99692 * 180.02562 * 7 6 5 26 25 H 0.96704 * 113.99910 * 179.97438 * 8 6 5 27 26 H 1.08001 * 119.90237 * 179.97438 * 9 5 4 28 27 H 1.08001 * 119.86998 * 179.97438 * 10 9 5 29 28 H 1.08996 * 110.36901 * 322.93243 * 14 13 2 30 29 H 1.09002 * 110.36850 * 85.14881 * 14 13 2 31 30 H 1.09003 * 111.00266 * 81.06756 * 15 14 13 32 31 H 1.08995 * 111.01122 * 204.91684 * 15 14 13 33 32 H 1.08997 * 110.72350 * 153.86141 * 16 15 14 34 33 H 1.08997 * 110.71801 * 276.96201 * 16 15 14 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 6 1.9545 1.2799 0.0000 4 6 3.0913 1.4302 0.7909 5 6 3.7848 2.6365 0.7809 6 8 5.5196 1.7415 2.4837 7 8 5.7740 4.0446 1.6589 8 6 3.3398 3.6889 -0.0203 9 6 2.2133 3.5372 -0.8028 10 6 1.5183 2.3418 -0.7994 11 17 0.1025 2.1589 -1.7871 12 7 1.8895 -1.1672 0.0005 13 6 3.3531 -1.3142 0.0980 14 6 3.6576 -2.6882 -0.5493 15 6 2.4406 -3.5294 -0.0818 16 6 1.2862 -2.5049 -0.0897 17 1 0.7199 -2.5944 -1.0167 18 6 0.3810 -2.7396 1.0920 19 7 0.6523 -2.4697 2.3564 20 7 -0.3740 -2.8115 3.0579 21 7 -1.2739 -3.2939 2.2729 22 7 -0.8329 -3.2598 1.0617 23 1 3.4330 0.6136 1.4096 24 1 6.3155 1.9444 2.9943 25 1 6.5489 4.0581 2.2372 26 1 3.8782 4.6251 -0.0273 27 1 1.8733 4.3553 -1.4205 28 1 3.8520 -0.5167 -0.4526 29 1 3.6665 -1.3070 1.1419 30 1 3.6847 -2.6107 -1.6362 31 1 4.5897 -3.1030 -0.1655 32 1 2.2425 -4.3423 -0.7803 33 1 2.6035 -3.9176 0.9235 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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) 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 REAL300019907320.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 20:14:16 Heat of formation + Delta-G solvation = 173.980703 kcal Electronic energy + Delta-G solvation = -25306.400190 eV Core-core repulsion = 21245.320941 eV Total energy + Delta-G solvation = -4061.079249 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.077 amu Computer time = 0.88 seconds Orbital eigenvalues (eV) -41.13008 -40.68189 -39.03515 -37.21043 -36.91638 -32.92343 -32.19438 -31.60018 -31.13888 -31.00575 -30.63038 -30.43864 -27.48283 -25.20357 -23.31478 -22.87033 -21.31092 -20.58706 -20.38582 -18.84630 -17.58126 -17.15457 -16.47430 -16.38289 -15.22324 -14.91442 -14.80085 -14.52388 -14.11528 -14.04927 -13.90913 -13.80838 -13.47433 -13.22122 -12.79325 -12.73248 -12.21933 -12.12800 -11.96133 -11.41135 -11.18333 -11.16644 -10.63170 -10.34729 -10.22363 -10.11291 -10.03385 -9.83368 -9.63837 -9.03899 -8.95823 -8.40980 -8.27080 -8.22036 -7.57172 -5.40331 -2.26333 -0.14305 0.06870 1.48634 2.24701 2.83012 2.94979 3.61607 3.79023 3.94792 4.05318 4.36779 4.49878 4.65435 4.73076 4.77742 4.84136 4.98069 5.07407 5.14743 5.30198 5.34971 5.43800 5.51487 5.60982 5.87693 5.91141 6.02205 6.11411 6.40023 6.56872 7.34739 7.41254 7.53347 7.71580 8.10070 8.13446 8.20760 8.69779 11.45331 Molecular weight = 309.08amu Principal moments of inertia in cm(-1) A = 0.012885 B = 0.005855 C = 0.004875 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2172.506102 B = 4781.150463 C = 5742.461025 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.480 6.480 2 C 0.572 3.428 3 C -0.065 4.065 4 C -0.075 4.075 5 C 0.311 3.689 6 O -0.639 6.639 7 O -0.675 6.675 8 C -0.081 4.081 9 C -0.075 4.075 10 C 0.005 3.995 11 Cl 0.002 6.998 12 N -0.590 5.590 13 C 0.090 3.910 14 C -0.129 4.129 15 C -0.118 4.118 16 C 0.256 3.744 17 H 0.086 0.914 18 C 0.051 3.949 19 N -0.378 5.378 20 N -0.198 5.198 21 N -0.197 5.197 22 N -0.378 5.378 23 H 0.188 0.812 24 H 0.337 0.663 25 H 0.333 0.667 26 H 0.183 0.817 27 H 0.181 0.819 28 H 0.074 0.926 29 H 0.079 0.921 30 H 0.077 0.923 31 H 0.086 0.914 32 H 0.083 0.917 33 H 0.083 0.917 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.482 11.674 -12.773 20.767 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 -0.353 6.353 2 C 0.356 3.644 3 C -0.069 4.069 4 C -0.093 4.093 5 C 0.299 3.701 6 O -0.467 6.467 7 O -0.503 6.503 8 C -0.099 4.099 9 C -0.093 4.093 10 C -0.023 4.023 11 Cl 0.032 6.968 12 N -0.323 5.323 13 C -0.033 4.033 14 C -0.167 4.167 15 C -0.158 4.158 16 C 0.150 3.850 17 H 0.104 0.896 18 C -0.232 4.232 19 N -0.244 5.244 20 N -0.190 5.190 21 N -0.188 5.188 22 N -0.243 5.243 23 H 0.205 0.795 24 H 0.173 0.827 25 H 0.168 0.832 26 H 0.200 0.800 27 H 0.198 0.802 28 H 0.092 0.908 29 H 0.097 0.903 30 H 0.096 0.904 31 H 0.104 0.896 32 H 0.102 0.898 33 H 0.101 0.899 Dipole moment (debyes) X Y Z Total from point charges 8.726 11.357 -12.825 19.225 hybrid contribution 2.311 0.473 0.779 2.484 sum 11.037 11.831 -12.046 20.172 Atomic orbital electron populations 1.90960 1.11715 1.85324 1.47264 1.17074 0.86740 0.81480 0.79075 1.19995 0.92922 0.96715 0.97278 1.21906 0.90488 0.98283 0.98626 1.28554 0.64589 0.93187 0.83781 1.93524 1.47995 1.37506 1.67722 1.93499 1.48024 1.41559 1.67244 1.21638 0.94699 1.00848 0.92727 1.21056 0.91846 0.97343 0.99084 1.21398 0.92083 0.93794 0.95041 1.98482 1.35003 1.97440 1.65902 1.48270 1.07463 1.05331 1.71276 1.22605 0.80537 0.98596 1.01550 1.22757 0.98948 0.94263 1.00704 1.22676 0.92848 0.97004 1.03227 1.19257 0.91617 0.79645 0.94438 0.89573 1.25044 0.95000 1.09304 0.93853 1.74530 1.24021 1.23663 1.02156 1.77925 0.97139 1.16855 1.27045 1.77935 1.24940 1.20768 0.95187 1.74590 1.09812 1.22061 1.17807 0.79545 0.82729 0.83222 0.80008 0.80183 0.90773 0.90257 0.90429 0.89569 0.89792 0.89861 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 19. 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 -0.48 -11.03 15.10 5.32 0.08 -10.95 16 2 C 0.57 10.58 6.94 -12.35 -0.09 10.49 16 3 C -0.06 -0.88 5.40 -104.98 -0.57 -1.45 16 4 C -0.07 -0.96 7.65 -38.85 -0.30 -1.26 16 5 C 0.31 3.73 9.79 -38.75 -0.38 3.35 16 6 O -0.64 -11.03 17.23 -57.73 -0.99 -12.03 16 7 O -0.67 -10.94 17.23 -57.73 -0.99 -11.93 16 8 C -0.08 -0.66 9.74 -39.18 -0.38 -1.05 16 9 C -0.07 -0.53 9.80 -39.65 -0.39 -0.91 16 10 C 0.00 0.05 6.34 -38.95 -0.25 -0.19 16 11 Cl 0.00 0.02 26.85 -51.86 -1.39 -1.37 16 12 N -0.59 -10.45 3.06 -165.44 -0.51 -10.96 16 13 C 0.09 1.20 5.24 -2.53 -0.01 1.18 16 14 C -0.13 -1.48 7.09 -24.58 -0.17 -1.65 16 15 C -0.12 -1.87 6.47 -24.89 -0.16 -2.03 16 16 C 0.26 5.20 3.43 -68.10 -0.23 4.96 16 17 H 0.09 1.73 8.14 -51.93 -0.42 1.31 16 18 C 0.05 1.38 6.21 -156.72 -0.97 0.41 16 19 N -0.38 -11.26 12.43 32.44 0.40 -10.86 16 20 N -0.20 -6.40 13.47 60.35 0.81 -5.58 16 21 N -0.20 -6.39 13.47 60.35 0.81 -5.58 16 22 N -0.38 -11.57 12.43 32.44 0.40 -11.17 16 23 H 0.19 2.63 5.64 -52.49 -0.30 2.34 16 24 H 0.34 4.71 8.90 45.56 0.41 5.11 16 25 H 0.33 4.47 8.90 45.56 0.41 4.87 16 26 H 0.18 1.20 7.76 -52.49 -0.41 0.79 16 27 H 0.18 0.58 8.06 -52.49 -0.42 0.16 16 28 H 0.07 0.78 6.77 -51.93 -0.35 0.43 16 29 H 0.08 1.13 7.31 -51.93 -0.38 0.75 16 30 H 0.08 0.74 8.14 -51.93 -0.42 0.32 16 31 H 0.09 0.82 8.14 -51.93 -0.42 0.40 16 32 H 0.08 1.15 8.14 -51.93 -0.42 0.73 16 33 H 0.08 1.50 7.84 -51.93 -0.41 1.10 16 LS Contribution 309.12 15.07 4.66 4.66 Total: -1.00 -41.84 309.12 -3.76 -45.60 By element: Atomic # 1 Polarization: 21.45 SS G_CDS: -3.14 Total: 18.31 kcal Atomic # 6 Polarization: 15.76 SS G_CDS: -3.90 Total: 11.85 kcal Atomic # 7 Polarization: -46.08 SS G_CDS: 1.93 Total: -44.15 kcal Atomic # 8 Polarization: -32.99 SS G_CDS: -1.91 Total: -34.90 kcal Atomic # 17 Polarization: 0.02 SS G_CDS: -1.39 Total: -1.37 kcal Total LS contribution 4.66 Total: 4.66 kcal Total: -41.84 -3.76 -45.60 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. REAL300019907320.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 219.584 kcal (2) G-P(sol) polarization free energy of solvation -41.840 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 177.744 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.763 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.603 kcal (6) G-S(sol) free energy of system = (1) + (5) 173.981 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.88 seconds