Wall clock time and date at job start Thu Jan 16 2020 23:49:57 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 1.21919 * 1 3 3 O 1.21921 * 120.00137 * 2 1 4 4 C 1.50701 * 119.99933 * 180.02562 * 2 1 3 5 5 O 1.42895 * 109.47247 * 359.97438 * 4 2 1 6 6 C 1.36001 * 116.99962 * 179.97438 * 5 4 2 7 7 C 1.38709 * 119.98067 * 0.25330 * 6 5 4 8 8 C 1.38109 * 120.01715 * 180.26012 * 7 6 5 9 9 C 1.38863 * 119.98193 * 359.46329 * 8 7 6 10 10 N 1.39941 * 120.02070 * 180.25887 * 9 8 7 11 11 C 1.46495 * 120.00086 * 180.02562 * 10 9 8 12 12 C 1.50703 * 109.47287 * 180.02562 * 11 10 9 13 13 C 1.37950 * 120.05840 * 259.73108 * 12 11 10 14 14 C 1.38394 * 120.12009 * 179.72474 * 13 12 11 15 15 C 1.38341 * 120.24368 * 0.54130 * 14 13 12 16 16 C 1.37998 * 120.12478 * 359.73251 * 15 14 13 17 17 C 1.39374 * 119.87300 * 359.97438 * 16 15 14 18 Xx 1.56994 * 120.12107 * 180.02562 * 17 16 15 19 18 O 1.41996 * 120.00267 * 179.97438 * 18 17 16 20 19 O 1.41999 * 120.00151 * 359.97438 * 18 17 16 21 20 C 1.38867 * 119.96073 * 0.28296 * 9 8 7 22 21 C 1.38110 * 119.97727 * 359.97438 * 21 9 8 23 22 H 1.08994 * 109.47259 * 239.99340 * 4 2 1 24 23 H 1.09007 * 109.46832 * 120.00199 * 4 2 1 25 24 H 1.07998 * 119.98850 * 0.02562 * 7 6 5 26 25 H 1.08002 * 120.01139 * 179.74747 * 8 7 6 27 26 H 0.97001 * 119.99653 * 0.02562 * 10 9 8 28 27 H 1.08999 * 109.47260 * 299.99989 * 11 10 9 29 28 H 1.08996 * 109.47380 * 59.99996 * 11 10 9 30 29 H 1.08005 * 119.94257 * 359.97438 * 13 12 11 31 30 H 1.07999 * 119.87652 * 180.27386 * 14 13 12 32 31 H 1.07997 * 119.94300 * 179.74832 * 15 14 13 33 32 H 1.08002 * 120.06675 * 179.97438 * 16 15 14 34 33 H 0.96702 * 114.00495 * 180.02562 * 19 18 17 35 34 H 0.96703 * 114.00646 * 180.02562 * 20 18 17 36 35 H 1.08000 * 120.00884 * 180.02562 * 21 9 8 37 36 H 1.08003 * 119.98492 * 180.02562 * 22 21 9 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9727 -1.3051 -0.0006 5 8 1.0441 -2.3912 -0.0005 6 6 1.5640 -3.6480 -0.0015 7 6 2.9391 -3.8292 0.0027 8 6 3.4679 -5.1051 -0.0037 9 6 2.6224 -6.2067 -0.0032 10 7 3.1573 -7.4998 -0.0043 11 6 2.2649 -8.6616 -0.0043 12 6 3.0857 -9.9255 -0.0049 13 6 3.2831 -10.6206 -1.1800 14 6 4.0413 -11.7784 -1.1831 15 6 4.5960 -12.2512 -0.0072 16 6 4.4002 -11.5669 1.1751 17 6 3.6426 -10.3971 1.1829 18 8 2.6448 -8.4219 2.5295 19 8 3.9843 -10.0969 3.7331 20 6 1.2457 -6.0243 -0.0021 21 6 0.7188 -4.7477 -0.0010 22 1 2.5994 -1.3632 0.8893 23 1 2.5994 -1.3624 -0.8906 24 1 3.5965 -2.9724 0.0072 25 1 4.5387 -5.2461 -0.0046 26 1 4.1189 -7.6268 -0.0050 27 1 1.6367 -8.6373 0.8862 28 1 1.6355 -8.6363 -0.8937 29 1 2.8485 -10.2585 -2.1001 30 1 4.1970 -12.3170 -2.1061 31 1 5.1835 -13.1573 -0.0145 32 1 4.8333 -11.9371 2.0926 33 1 2.5618 -8.0106 3.4007 34 1 3.7906 -9.5484 4.5056 35 1 0.5875 -6.8805 -0.0013 36 1 -0.3519 -4.6057 0.0003 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 REAL300018329491.mol2 37 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 23:49:57 Heat of formation + Delta-G solvation = 32.515466 kcal Electronic energy + Delta-G solvation = -23500.768054 eV Core-core repulsion = 19573.231084 eV Total energy + Delta-G solvation = -3927.536970 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 289.118 amu Computer time = 2.90 seconds Orbital eigenvalues (eV) -40.32959 -39.85846 -38.18081 -36.82462 -35.38573 -32.47816 -32.32747 -31.40639 -31.18590 -30.99720 -30.65143 -28.72852 -27.28717 -25.67751 -23.21067 -22.92388 -21.91329 -21.25241 -18.29355 -18.15481 -17.54028 -16.84990 -16.27255 -16.14304 -15.45762 -15.35199 -14.93406 -14.67023 -14.46885 -13.89711 -13.84337 -13.67865 -13.41827 -13.36168 -13.27733 -13.22695 -13.01103 -12.76778 -12.49716 -12.02858 -12.01551 -11.85417 -10.76012 -10.71647 -9.85448 -9.78352 -9.45592 -9.27420 -9.22359 -9.13109 -8.30611 -7.88370 -7.74649 -7.37638 -6.91497 -4.97054 -1.64854 0.29155 0.47030 1.29227 1.57896 2.69436 3.17144 3.71851 3.75004 3.80483 3.95299 4.24318 4.38697 4.45502 4.65855 4.72042 4.77856 4.90667 5.10797 5.14371 5.14942 5.28711 5.38201 5.46745 5.54321 5.58501 5.73661 5.79583 5.87519 5.90128 5.94541 6.10438 6.28793 6.37092 6.42132 6.52962 6.86057 7.19427 7.81657 8.12145 8.28880 10.25770 10.67270 Molecular weight = 289.12amu Principal moments of inertia in cm(-1) A = 0.030752 B = 0.003045 C = 0.002930 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 910.296107 B = 9193.468218 C = 9552.993078 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.669 6.669 2 C 0.501 3.499 3 O -0.684 6.684 4 C -0.012 4.012 5 O -0.265 6.265 6 C 0.133 3.867 7 C -0.175 4.175 8 C -0.118 4.118 9 C 0.170 3.830 10 N -0.623 5.623 11 C 0.160 3.840 12 C -0.112 4.112 13 C -0.076 4.076 14 C -0.127 4.127 15 C -0.077 4.077 16 C -0.122 4.122 17 C 0.285 3.715 18 O -0.720 6.720 19 O -0.761 6.761 20 C -0.122 4.122 21 C -0.117 4.117 22 H 0.065 0.935 23 H 0.065 0.935 24 H 0.139 0.861 25 H 0.130 0.870 26 H 0.405 0.595 27 H 0.127 0.873 28 H 0.090 0.910 29 H 0.155 0.845 30 H 0.147 0.853 31 H 0.152 0.848 32 H 0.162 0.838 33 H 0.311 0.689 34 H 0.311 0.689 35 H 0.134 0.866 36 H 0.141 0.859 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.012 -29.102 -8.001 31.227 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 -0.583 6.583 2 C 0.334 3.666 3 O -0.601 6.601 4 C -0.090 4.090 5 O -0.176 6.176 6 C 0.083 3.917 7 C -0.195 4.195 8 C -0.139 4.139 9 C 0.063 3.937 10 N -0.265 5.265 11 C 0.036 3.964 12 C -0.113 4.113 13 C -0.095 4.095 14 C -0.145 4.145 15 C -0.095 4.095 16 C -0.140 4.140 17 C 0.267 3.733 18 O -0.540 6.540 19 O -0.575 6.575 20 C -0.143 4.143 21 C -0.136 4.136 22 H 0.083 0.917 23 H 0.083 0.917 24 H 0.156 0.844 25 H 0.148 0.852 26 H 0.240 0.760 27 H 0.144 0.856 28 H 0.107 0.893 29 H 0.173 0.827 30 H 0.164 0.836 31 H 0.170 0.830 32 H 0.180 0.820 33 H 0.146 0.854 34 H 0.144 0.856 35 H 0.151 0.849 36 H 0.159 0.841 Dipole moment (debyes) X Y Z Total from point charges 7.648 -29.584 -9.006 31.856 hybrid contribution 0.763 0.488 1.899 2.104 sum 8.411 -29.096 -7.107 31.110 Atomic orbital electron populations 1.90680 1.17366 1.89817 1.60393 1.17881 0.86698 0.84775 0.77229 1.90726 1.74146 1.31716 1.63552 1.24688 0.94543 0.89276 1.00475 1.86414 1.36196 1.10892 1.84105 1.19613 0.91837 0.86982 0.93219 1.21311 0.94507 0.98035 1.05607 1.20592 0.99362 0.90734 1.03168 1.17836 0.92845 0.84219 0.98811 1.44999 1.09120 1.02556 1.69801 1.20694 0.92308 0.80130 1.03226 1.20265 1.02309 1.00119 0.88641 1.21299 0.98169 0.94688 0.95306 1.21509 0.97333 0.96426 0.99242 1.21298 0.99341 0.99505 0.89390 1.21634 0.99024 0.92969 1.00386 1.29323 0.94577 0.84775 0.64646 1.93405 1.68870 1.63858 1.27882 1.93465 1.81808 1.53846 1.28425 1.20618 0.92737 0.97189 1.03708 1.20429 1.00555 0.89456 1.03201 0.91713 0.91734 0.84354 0.85238 0.75965 0.85641 0.89250 0.82726 0.83577 0.82998 0.82050 0.85449 0.85618 0.84864 0.84118 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 57. 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 -0.67 -23.82 17.40 -26.63 -0.46 -24.28 16 2 C 0.50 16.22 8.13 36.01 0.29 16.52 16 3 O -0.68 -23.96 18.00 -20.23 -0.36 -24.32 16 4 C -0.01 -0.30 5.30 36.01 0.19 -0.11 16 5 O -0.27 -6.15 9.67 -39.59 -0.38 -6.53 16 6 C 0.13 2.38 6.69 -39.24 -0.26 2.12 16 7 C -0.18 -2.66 9.03 -39.45 -0.36 -3.02 16 8 C -0.12 -1.47 9.89 -39.40 -0.39 -1.86 16 9 C 0.17 2.03 6.66 -83.69 -0.56 1.48 16 10 N -0.62 -6.17 4.96 -59.76 -0.30 -6.47 16 11 C 0.16 1.43 4.08 -5.19 -0.02 1.40 16 12 C -0.11 -0.91 5.28 -104.29 -0.55 -1.46 16 13 C -0.08 -0.34 9.66 -39.63 -0.38 -0.72 16 14 C -0.13 -0.43 10.04 -39.49 -0.40 -0.83 16 15 C -0.08 -0.35 10.03 -39.63 -0.40 -0.75 16 16 C -0.12 -1.08 9.75 -39.25 -0.38 -1.46 16 17 C 0.29 3.36 9.76 -38.72 -0.38 2.98 16 18 O -0.72 -13.34 13.34 -57.73 -0.77 -14.11 16 19 O -0.76 -16.27 17.25 -57.73 -1.00 -17.27 16 20 C -0.12 -1.51 9.31 -39.40 -0.37 -1.88 16 21 C -0.12 -1.76 9.98 -39.46 -0.39 -2.15 16 22 H 0.06 1.43 7.65 -51.93 -0.40 1.03 16 23 H 0.06 1.40 7.67 -51.92 -0.40 1.00 16 24 H 0.14 2.03 6.29 -52.49 -0.33 1.70 16 25 H 0.13 1.29 8.06 -52.49 -0.42 0.87 16 26 H 0.40 3.66 8.48 -40.82 -0.35 3.31 16 27 H 0.13 1.56 5.58 -51.93 -0.29 1.27 16 28 H 0.09 0.52 7.81 -51.93 -0.41 0.12 16 29 H 0.16 0.27 8.03 -52.48 -0.42 -0.15 16 30 H 0.15 0.08 8.06 -52.49 -0.42 -0.35 16 31 H 0.15 0.25 8.06 -52.49 -0.42 -0.18 16 32 H 0.16 1.59 7.77 -52.49 -0.41 1.18 16 33 H 0.31 5.85 8.90 45.56 0.41 6.26 16 34 H 0.31 6.20 8.90 45.56 0.41 6.60 16 35 H 0.13 1.33 6.73 -52.49 -0.35 0.98 16 36 H 0.14 1.99 8.06 -52.48 -0.42 1.57 16 LS Contribution 320.26 15.07 4.83 4.83 Total: -1.00 -45.65 320.26 -7.03 -52.68 By element: Atomic # 1 Polarization: 29.45 SS G_CDS: -4.23 Total: 25.21 kcal Atomic # 6 Polarization: 14.60 SS G_CDS: -4.35 Total: 10.25 kcal Atomic # 7 Polarization: -6.17 SS G_CDS: -0.30 Total: -6.47 kcal Atomic # 8 Polarization: -83.53 SS G_CDS: -2.98 Total: -86.51 kcal Total LS contribution 4.83 Total: 4.83 kcal Total: -45.65 -7.03 -52.68 kcal The number of atoms in the molecule is 36 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. REAL300018329491.mol2 37 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 85.196 kcal (2) G-P(sol) polarization free energy of solvation -45.652 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 39.543 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.028 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.680 kcal (6) G-S(sol) free energy of system = (1) + (5) 32.515 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.90 seconds