Wall clock time and date at job start Mon Jan 13 2020 14:42:10 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 1.21523 * 1 3 3 C 1.48095 * 120.00043 * 2 1 4 4 C 1.39535 * 120.02151 * 214.23079 * 3 2 1 5 5 C 1.37879 * 119.97551 * 179.74211 * 4 3 2 6 6 C 1.39335 * 120.02064 * 0.53099 * 5 4 3 7 Xx 1.56996 * 119.97365 * 179.69772 * 6 5 4 8 7 O 1.42013 * 120.00003 * 180.02562 * 7 6 5 9 8 O 1.41997 * 120.00340 * 0.02562 * 7 6 5 10 9 C 1.39337 * 120.04602 * 359.72288 * 6 5 4 11 10 C 1.37872 * 120.02572 * 0.02562 * 10 6 5 12 11 N 1.34779 * 119.99664 * 180.02562 * 2 1 3 13 12 C 1.47150 * 120.97852 * 186.33882 * 12 2 1 14 13 C 1.53300 * 108.38469 * 230.55308 * 13 12 2 15 14 O 1.42960 * 109.22120 * 307.69947 * 14 13 12 16 15 C 1.42968 * 114.16729 * 62.58025 * 15 14 13 17 16 C 1.47155 * 120.98183 * 6.35825 * 12 2 1 18 17 C 1.50701 * 109.68056 * 9.72092 * 17 12 2 19 18 N 1.32103 * 126.53559 * 63.88899 * 18 17 12 20 19 N 1.28935 * 107.64118 * 179.86336 * 19 18 17 21 20 N 1.28782 * 108.89640 * 0.39954 * 20 19 18 22 21 N 1.28944 * 108.88874 * 359.74580 * 21 20 19 23 22 H 1.08003 * 120.00856 * 0.02562 * 4 3 2 24 23 H 1.08000 * 119.98867 * 180.22904 * 5 4 3 25 24 H 0.96694 * 113.99891 * 180.02562 * 8 7 6 26 25 H 0.96701 * 114.00263 * 179.97438 * 9 7 6 27 26 H 1.08008 * 119.98816 * 179.97438 * 10 6 5 28 27 H 1.08001 * 120.01198 * 179.97438 * 11 10 6 29 28 H 1.08998 * 109.68477 * 350.27889 * 13 12 2 30 29 H 1.09000 * 109.68070 * 110.83018 * 13 12 2 31 30 H 1.08998 * 109.51176 * 67.61881 * 14 13 12 32 31 H 1.08992 * 109.51011 * 187.72811 * 14 13 12 33 32 H 1.08998 * 109.51135 * 177.49666 * 16 15 14 34 33 H 1.08998 * 109.51482 * 57.33873 * 16 15 14 35 34 H 1.08999 * 109.67614 * 249.17065 * 17 12 2 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 1.2152 0.0000 0.0000 3 6 1.9557 1.2825 0.0000 4 6 3.1698 1.3877 -0.6796 5 6 3.8558 2.5837 -0.6834 6 6 3.3425 3.6839 0.0003 7 8 3.6057 6.1648 0.6982 8 8 5.3609 5.1513 -0.6952 9 6 2.1328 3.5784 0.6836 10 6 1.4427 2.3849 0.6844 11 7 1.8891 -1.1673 -0.0005 12 6 3.3537 -1.1964 0.1388 13 6 3.9290 -2.0661 -0.9849 14 8 3.2660 -3.3327 -0.9861 15 6 1.8630 -3.2587 -1.2508 16 6 1.1819 -2.4501 -0.1408 17 6 -0.2582 -2.1984 -0.5067 18 7 -0.7006 -1.6325 -1.6154 19 7 -1.9880 -1.6023 -1.5519 20 7 -2.3628 -2.1235 -0.4355 21 7 -1.3186 -2.4965 0.2225 22 1 3.5698 0.5338 -1.2063 23 1 4.7937 2.6664 -1.2125 24 1 4.1588 6.9559 0.6411 25 1 5.7698 6.0257 -0.6377 26 1 1.7360 4.4318 1.2136 27 1 0.5053 2.3032 1.2145 28 1 3.7502 -0.1842 0.0592 29 1 3.6221 -1.6214 1.1060 30 1 3.7724 -1.5724 -1.9439 31 1 4.9964 -2.2133 -0.8210 32 1 1.4441 -4.2646 -1.2778 33 1 1.6989 -2.7692 -2.2108 34 1 1.2316 -3.0012 0.7983 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) 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 REAL300019847498.mol2 35 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 14:42:10 Heat of formation + Delta-G solvation = 166.801338 kcal Electronic energy + Delta-G solvation = -25529.919939 eV Core-core repulsion = 21509.646970 eV Total energy + Delta-G solvation = -4020.272969 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 291.115 amu Computer time = 2.84 seconds Orbital eigenvalues (eV) -41.32746 -40.67556 -39.24308 -37.92062 -34.88137 -32.98048 -32.13567 -31.96861 -31.52185 -31.00044 -30.39338 -29.00567 -27.42319 -24.51662 -23.87348 -23.38888 -21.96278 -20.75271 -20.36672 -19.10103 -17.64970 -16.60631 -16.48632 -15.99986 -15.73767 -15.30375 -14.99640 -14.92215 -14.75041 -14.52965 -14.34643 -13.95661 -13.91363 -13.67842 -13.46920 -13.02632 -12.74112 -12.19537 -11.99264 -11.54303 -11.38452 -10.86157 -10.29252 -10.20379 -10.17680 -10.09830 -9.95926 -9.93865 -9.73103 -9.02678 -8.76888 -8.45823 -8.20808 -8.10273 -7.31348 -5.39409 -2.16733 -0.05315 0.29546 2.36527 2.73962 3.15634 3.67499 3.76674 3.89684 4.01280 4.21157 4.24012 4.47847 4.61214 4.74265 4.77695 4.85740 4.94697 5.07646 5.12960 5.31203 5.32847 5.34396 5.43301 5.50832 5.53799 5.60208 5.66749 5.88558 6.08950 6.51746 7.08440 7.38624 7.38981 7.56661 7.56688 8.18074 8.18364 8.31748 8.76209 11.50568 Molecular weight = 291.12amu Principal moments of inertia in cm(-1) A = 0.019158 B = 0.005394 C = 0.004447 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1461.209577 B = 5189.681740 C = 6295.191977 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.455 6.455 2 C 0.551 3.449 3 C -0.101 4.101 4 C -0.061 4.061 5 C -0.112 4.112 6 C 0.335 3.665 7 O -0.673 6.673 8 O -0.678 6.678 9 C -0.109 4.109 10 C -0.023 4.023 11 N -0.606 5.606 12 C 0.045 3.955 13 C 0.045 3.955 14 O -0.379 6.379 15 C 0.061 3.939 16 C 0.235 3.765 17 C 0.069 3.931 18 N -0.371 5.371 19 N -0.191 5.191 20 N -0.196 5.196 21 N -0.380 5.380 22 H 0.180 0.820 23 H 0.179 0.821 24 H 0.332 0.668 25 H 0.332 0.668 26 H 0.179 0.821 27 H 0.176 0.824 28 H 0.106 0.894 29 H 0.083 0.917 30 H 0.057 0.943 31 H 0.107 0.893 32 H 0.108 0.892 33 H 0.069 0.931 34 H 0.089 0.911 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.873 3.300 2.179 16.358 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 -0.324 6.324 2 C 0.335 3.665 3 C -0.105 4.105 4 C -0.079 4.079 5 C -0.130 4.130 6 C 0.325 3.675 7 O -0.503 6.503 8 O -0.507 6.507 9 C -0.127 4.127 10 C -0.041 4.041 11 N -0.343 5.343 12 C -0.078 4.078 13 C -0.033 4.033 14 O -0.297 6.297 15 C -0.017 4.017 16 C 0.130 3.870 17 C -0.213 4.213 18 N -0.238 5.238 19 N -0.183 5.183 20 N -0.188 5.188 21 N -0.246 5.246 22 H 0.197 0.803 23 H 0.196 0.804 24 H 0.167 0.833 25 H 0.166 0.834 26 H 0.196 0.804 27 H 0.194 0.806 28 H 0.123 0.877 29 H 0.101 0.899 30 H 0.075 0.925 31 H 0.125 0.875 32 H 0.126 0.874 33 H 0.087 0.913 34 H 0.107 0.893 Dipole moment (debyes) X Y Z Total from point charges 13.434 2.012 1.954 13.724 hybrid contribution 1.964 2.291 0.228 3.026 sum 15.398 4.303 2.182 16.136 Atomic orbital electron populations 1.91056 1.12153 1.85023 1.44173 1.17819 0.87283 0.82336 0.79050 1.20809 0.94951 0.96547 0.98179 1.21787 0.92875 0.94179 0.99045 1.21613 1.04423 0.86591 1.00355 1.28741 0.82797 0.55133 1.00800 1.93510 1.45959 1.32021 1.78766 1.93501 1.48377 1.29820 1.78989 1.21652 0.91105 0.99581 1.00349 1.21369 0.99105 0.86681 0.96987 1.48011 1.06505 1.05977 1.73796 1.23118 0.80804 1.02795 1.01056 1.22965 0.97445 0.85618 0.97306 1.87957 1.21347 1.27937 1.92431 1.23045 0.79500 1.01589 0.97553 1.19507 0.86442 0.82202 0.98833 1.24206 0.94389 1.08288 0.94386 1.74460 1.05243 1.20524 1.23543 1.77842 1.03975 1.20144 1.16343 1.77879 1.22278 1.16354 1.02279 1.74529 0.96014 1.24811 1.29272 0.80313 0.80372 0.83315 0.83363 0.80385 0.80633 0.87677 0.89919 0.92497 0.87536 0.87446 0.91290 0.89269 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 59. 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 -0.46 -10.86 12.88 5.35 0.07 -10.79 16 2 C 0.55 9.59 7.19 -12.21 -0.09 9.50 16 3 C -0.10 -1.22 5.46 -104.89 -0.57 -1.79 16 4 C -0.06 -0.53 7.42 -39.23 -0.29 -0.82 16 5 C -0.11 -0.98 9.74 -39.30 -0.38 -1.37 16 6 C 0.34 3.84 9.79 -38.76 -0.38 3.46 16 7 O -0.67 -11.52 17.23 -57.73 -0.99 -12.52 16 8 O -0.68 -11.30 17.23 -57.73 -0.99 -12.30 16 9 C -0.11 -1.10 9.73 -39.31 -0.38 -1.48 16 10 C -0.02 -0.25 9.59 -39.24 -0.38 -0.62 16 11 N -0.61 -9.47 3.02 -167.07 -0.50 -9.97 16 12 C 0.05 0.44 5.75 -3.53 -0.02 0.42 16 13 C 0.04 0.42 6.75 37.31 0.25 0.67 16 14 O -0.38 -5.08 10.74 -35.23 -0.38 -5.46 16 15 C 0.06 1.00 6.27 37.31 0.23 1.23 16 16 C 0.24 4.51 3.62 -68.57 -0.25 4.26 16 17 C 0.07 1.78 4.40 -156.73 -0.69 1.09 16 18 N -0.37 -10.54 10.81 32.44 0.35 -10.19 16 19 N -0.19 -5.98 13.47 60.35 0.81 -5.17 16 20 N -0.20 -6.19 13.47 60.35 0.81 -5.38 16 21 N -0.38 -11.20 12.40 32.44 0.40 -10.80 16 22 H 0.18 1.17 5.31 -52.48 -0.28 0.89 16 23 H 0.18 1.35 7.75 -52.49 -0.41 0.94 16 24 H 0.33 4.68 8.90 45.56 0.41 5.09 16 25 H 0.33 4.59 8.90 45.56 0.41 5.00 16 26 H 0.18 1.67 7.76 -52.48 -0.41 1.26 16 27 H 0.18 1.87 7.99 -52.49 -0.42 1.45 16 28 H 0.11 0.74 3.48 -51.93 -0.18 0.56 16 29 H 0.08 0.74 8.14 -51.93 -0.42 0.32 16 30 H 0.06 0.51 7.79 -51.93 -0.40 0.10 16 31 H 0.11 0.65 8.14 -51.93 -0.42 0.23 16 32 H 0.11 1.72 8.14 -51.93 -0.42 1.29 16 33 H 0.07 1.21 8.07 -51.93 -0.42 0.79 16 34 H 0.09 1.68 8.14 -51.93 -0.42 1.25 16 LS Contribution 295.48 15.07 4.45 4.45 Total: -1.00 -42.09 295.48 -2.31 -44.40 By element: Atomic # 1 Polarization: 22.57 SS G_CDS: -3.40 Total: 19.18 kcal Atomic # 6 Polarization: 17.49 SS G_CDS: -2.94 Total: 14.54 kcal Atomic # 7 Polarization: -43.39 SS G_CDS: 1.87 Total: -41.51 kcal Atomic # 8 Polarization: -38.76 SS G_CDS: -2.30 Total: -41.06 kcal Total LS contribution 4.45 Total: 4.45 kcal Total: -42.09 -2.31 -44.40 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. REAL300019847498.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 211.203 kcal (2) G-P(sol) polarization free energy of solvation -42.090 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 169.113 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.312 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.402 kcal (6) G-S(sol) free energy of system = (1) + (5) 166.801 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.84 seconds