Wall clock time and date at job start Thu Jan 16 2020 23:44:03 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 O 1.42904 * 1 3 3 C 1.36010 * 116.99823 * 2 1 4 4 C 1.37903 * 120.00486 * 359.97438 * 3 2 1 5 5 C 1.40036 * 119.85525 * 179.97438 * 4 3 2 6 6 C 1.47144 * 120.06957 * 180.02562 * 5 4 3 7 7 O 1.22352 * 119.99356 * 0.02562 * 6 5 4 8 8 O 1.22350 * 120.00439 * 180.02562 * 6 5 4 9 9 C 1.39889 * 119.87016 * 0.02562 * 5 4 3 10 10 C 1.37671 * 120.00315 * 359.97438 * 9 5 4 11 11 C 1.39069 * 120.14202 * 359.78645 * 10 9 5 12 12 N 1.39151 * 119.93203 * 180.23391 * 11 10 9 13 13 C 1.46491 * 119.99852 * 0.23364 * 12 11 10 14 14 C 1.50704 * 109.47157 * 180.02562 * 13 12 11 15 15 C 1.37957 * 120.06289 * 254.68597 * 14 13 12 16 16 C 1.38385 * 120.12083 * 179.72146 * 15 14 13 17 17 C 1.38353 * 120.24649 * 0.54777 * 16 15 14 18 18 C 1.37999 * 120.11946 * 359.72711 * 17 16 15 19 19 C 1.39372 * 119.87579 * 0.02562 * 18 17 16 20 Xx 1.56999 * 120.11692 * 180.02562 * 19 18 17 21 20 O 1.41999 * 119.99907 * 226.59894 * 20 19 18 22 21 O 1.41997 * 120.00089 * 46.60316 * 20 19 18 23 22 H 1.09007 * 109.47003 * 179.97438 * 1 2 3 24 23 H 1.09003 * 109.46758 * 60.00641 * 1 2 3 25 24 H 1.08992 * 109.47352 * 300.00305 * 1 2 3 26 25 H 1.07992 * 120.07061 * 359.96143 * 4 3 2 27 26 H 1.07998 * 120.00039 * 179.97438 * 9 5 4 28 27 H 1.07999 * 119.93176 * 180.02562 * 10 9 5 29 28 H 0.97003 * 119.99720 * 180.23822 * 12 11 10 30 29 H 1.08995 * 109.47520 * 299.99899 * 13 12 11 31 30 H 1.08998 * 109.47435 * 60.00134 * 13 12 11 32 31 H 1.07996 * 119.93502 * 359.97438 * 15 14 13 33 32 H 1.08000 * 119.87799 * 180.27683 * 16 15 14 34 33 H 1.07994 * 119.93874 * 179.74504 * 17 16 15 35 34 H 1.07998 * 120.06041 * 179.97438 * 18 17 16 36 35 H 0.96707 * 114.00042 * 5.57247 * 21 20 19 37 36 H 0.96695 * 114.00085 * 0.02562 * 22 20 19 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 8 1.4290 0.0000 0.0000 3 6 2.0465 1.2119 0.0000 4 6 1.2955 2.3685 -0.0005 5 6 1.9344 3.6146 0.0000 6 6 1.1377 4.8516 0.0000 7 8 -0.0844 4.7921 0.0000 8 8 1.6972 5.9397 0.0000 9 6 3.3317 3.6810 0.0006 10 6 4.0760 2.5228 0.0011 11 6 3.4418 1.2852 0.0056 12 7 4.1984 0.1173 0.0110 13 6 5.6613 0.1924 0.0172 14 6 6.2358 -1.2008 0.0216 15 6 6.7859 -1.7179 1.1763 16 6 7.3086 -2.9992 1.1833 17 6 7.2930 -3.7645 0.0308 18 6 6.7504 -3.2552 -1.1314 19 6 6.2180 -1.9673 -1.1428 20 8 5.9375 -0.0697 -2.8837 21 8 4.6997 -2.1662 -3.2322 22 1 -0.3633 -1.0277 -0.0005 23 1 -0.3633 0.5138 -0.8901 24 1 -0.3633 0.5138 0.8899 25 1 0.2170 2.3133 -0.0016 26 1 3.8267 4.6409 0.0006 27 1 5.1547 2.5754 0.0019 28 1 3.7570 -0.7465 0.0106 29 1 6.0018 0.7225 -0.8723 30 1 5.9941 0.7258 0.9076 31 1 6.8049 -1.1231 2.0775 32 1 7.7342 -3.4017 2.0906 33 1 7.7060 -4.7623 0.0407 34 1 6.7391 -3.8533 -2.0306 35 1 6.6190 0.3536 -2.3436 36 1 4.5298 -3.0446 -2.8654 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 REAL300018290276.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 23:44:03 Heat of formation + Delta-G solvation = 35.559492 kcal Electronic energy + Delta-G solvation = -24343.410283 eV Core-core repulsion = 20416.005311 eV Total energy + Delta-G solvation = -3927.404972 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 = 3.64 seconds Orbital eigenvalues (eV) -40.69961 -39.55043 -38.11281 -37.41437 -35.59528 -32.76844 -32.41444 -31.10568 -30.62892 -30.36033 -30.31290 -29.23555 -27.34760 -26.21159 -22.85038 -22.63030 -22.35696 -21.11953 -19.51750 -18.18603 -17.15646 -16.71830 -16.33125 -16.08084 -15.74297 -15.34035 -14.97949 -14.87617 -14.30193 -14.19381 -13.95478 -13.60127 -13.42531 -13.21419 -13.02694 -12.87112 -12.83983 -12.63271 -12.51944 -12.15653 -11.68894 -11.48375 -11.26291 -11.14045 -10.05523 -9.44980 -9.28783 -8.92143 -8.80964 -8.65582 -8.11987 -8.11022 -7.95735 -7.82062 -6.76966 -5.12465 -0.90489 0.69545 0.98259 1.27288 1.42830 2.68351 2.92952 3.39294 3.57019 4.06993 4.34032 4.57585 4.61956 4.73892 4.86939 4.90395 4.91554 5.03462 5.13342 5.14492 5.19066 5.29900 5.38089 5.44234 5.49862 5.58124 5.59321 5.67301 5.86147 5.98644 6.03531 6.18806 6.31796 6.35678 6.39684 6.64491 6.73912 6.91244 7.16335 8.28058 8.56194 9.98580 10.36844 Molecular weight = 289.12amu Principal moments of inertia in cm(-1) A = 0.020149 B = 0.004365 C = 0.004195 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1389.279545 B = 6413.358465 C = 6673.178641 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.024 3.976 2 O -0.304 6.304 3 C 0.106 3.894 4 C -0.155 4.155 5 C -0.061 4.061 6 C 0.515 3.485 7 O -0.671 6.671 8 O -0.668 6.668 9 C -0.058 4.058 10 C -0.152 4.152 11 C 0.208 3.792 12 N -0.576 5.576 13 C 0.138 3.862 14 C -0.138 4.138 15 C -0.075 4.075 16 C -0.144 4.144 17 C -0.083 4.083 18 C -0.136 4.136 19 C 0.171 3.829 20 O -0.694 6.694 21 O -0.693 6.693 22 H 0.105 0.895 23 H 0.067 0.933 24 H 0.066 0.934 25 H 0.154 0.846 26 H 0.151 0.849 27 H 0.146 0.854 28 H 0.420 0.580 29 H 0.122 0.878 30 H 0.099 0.901 31 H 0.142 0.858 32 H 0.135 0.865 33 H 0.140 0.860 34 H 0.146 0.854 35 H 0.275 0.725 36 H 0.279 0.721 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.213 -16.924 11.612 22.925 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 -0.070 4.070 2 O -0.217 6.217 3 C 0.058 3.942 4 C -0.175 4.175 5 C -0.064 4.064 6 C 0.350 3.650 7 O -0.587 6.587 8 O -0.583 6.583 9 C -0.078 4.078 10 C -0.173 4.173 11 C 0.093 3.907 12 N -0.215 5.215 13 C 0.015 3.985 14 C -0.139 4.139 15 C -0.094 4.094 16 C -0.162 4.162 17 C -0.102 4.102 18 C -0.154 4.154 19 C 0.148 3.852 20 O -0.506 6.506 21 O -0.501 6.501 22 H 0.124 0.876 23 H 0.086 0.914 24 H 0.085 0.915 25 H 0.171 0.829 26 H 0.169 0.831 27 H 0.163 0.837 28 H 0.258 0.742 29 H 0.139 0.861 30 H 0.116 0.884 31 H 0.160 0.840 32 H 0.153 0.847 33 H 0.158 0.842 34 H 0.164 0.836 35 H 0.105 0.895 36 H 0.107 0.893 Dipole moment (debyes) X Y Z Total from point charges 9.829 -16.383 10.528 21.814 hybrid contribution -0.035 -0.829 -0.018 0.830 sum 9.794 -17.211 10.509 22.419 Atomic orbital electron populations 1.23253 0.76555 1.04418 1.02817 1.85948 1.23099 1.26295 1.86360 1.18874 0.90033 0.85778 0.99472 1.21644 1.01748 0.90238 1.03840 1.23436 0.95360 0.99212 0.88425 1.16593 0.86017 0.84573 0.77852 1.90789 1.16801 1.90004 1.61096 1.90803 1.76631 1.29975 1.60916 1.21647 0.93475 0.98708 0.93979 1.20866 1.00816 0.89505 1.06073 1.17777 0.87434 0.87738 0.97765 1.45521 1.06725 1.07730 1.61523 1.21166 0.78304 0.94297 1.04714 1.19912 1.05224 0.97483 0.91244 1.21110 0.96793 0.95813 0.95697 1.21275 1.01553 0.94403 0.98999 1.21298 0.97630 1.00151 0.91085 1.21527 0.99895 0.94319 0.99648 1.31109 0.88079 0.88675 0.77376 1.94413 1.57830 1.53063 1.45265 1.94314 1.76222 1.28727 1.50881 0.87646 0.91424 0.91527 0.82852 0.83102 0.83684 0.74236 0.86087 0.88364 0.84041 0.84701 0.84244 0.83631 0.89540 0.89291 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 72. 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 0.02 0.26 9.81 101.05 0.99 1.26 16 2 O -0.30 -4.27 9.72 -19.77 -0.19 -4.46 16 3 C 0.11 1.71 6.70 -39.15 -0.26 1.45 16 4 C -0.16 -2.95 8.58 -39.03 -0.33 -3.28 16 5 C -0.06 -1.36 5.87 -104.99 -0.62 -1.98 16 6 C 0.52 15.12 7.99 34.35 0.27 15.39 16 7 O -0.67 -21.44 17.23 -20.59 -0.35 -21.80 16 8 O -0.67 -21.35 17.23 -20.59 -0.35 -21.71 16 9 C -0.06 -1.08 9.58 -39.17 -0.38 -1.45 16 10 C -0.15 -2.23 9.28 -39.48 -0.37 -2.60 16 11 C 0.21 3.09 6.67 -83.67 -0.56 2.54 16 12 N -0.58 -7.39 5.69 -59.69 -0.34 -7.73 16 13 C 0.14 1.49 4.71 -5.20 -0.02 1.47 16 14 C -0.14 -1.49 5.25 -104.29 -0.55 -2.04 16 15 C -0.08 -0.56 9.66 -39.63 -0.38 -0.94 16 16 C -0.14 -0.96 10.04 -39.48 -0.40 -1.35 16 17 C -0.08 -0.64 10.03 -39.63 -0.40 -1.03 16 18 C -0.14 -1.54 9.87 -39.25 -0.39 -1.93 16 19 C 0.17 2.50 8.94 -38.72 -0.35 2.15 16 20 O -0.69 -17.86 16.78 -57.73 -0.97 -18.83 16 21 O -0.69 -18.44 17.89 -57.73 -1.03 -19.47 16 22 H 0.11 0.85 8.14 -51.92 -0.42 0.43 16 23 H 0.07 0.79 7.66 -51.93 -0.40 0.39 16 24 H 0.07 0.68 7.66 -51.93 -0.40 0.29 16 25 H 0.15 2.88 5.86 -52.49 -0.31 2.57 16 26 H 0.15 2.74 7.63 -52.49 -0.40 2.34 16 27 H 0.15 1.61 6.69 -52.49 -0.35 1.26 16 28 H 0.42 5.39 7.80 -40.82 -0.32 5.07 16 29 H 0.12 1.60 4.70 -51.93 -0.24 1.35 16 30 H 0.10 0.69 7.75 -51.93 -0.40 0.29 16 31 H 0.14 0.65 8.00 -52.49 -0.42 0.23 16 32 H 0.14 0.52 8.06 -52.49 -0.42 0.10 16 33 H 0.14 0.66 8.06 -52.49 -0.42 0.24 16 34 H 0.15 1.63 8.06 -52.49 -0.42 1.21 16 35 H 0.27 5.67 6.79 45.56 0.31 5.98 16 36 H 0.28 6.01 8.83 45.56 0.40 6.41 16 LS Contribution 319.21 15.07 4.81 4.81 Total: -1.00 -47.01 319.21 -6.38 -53.39 By element: Atomic # 1 Polarization: 32.37 SS G_CDS: -4.22 Total: 28.15 kcal Atomic # 6 Polarization: 11.38 SS G_CDS: -3.73 Total: 7.65 kcal Atomic # 7 Polarization: -7.39 SS G_CDS: -0.34 Total: -7.73 kcal Atomic # 8 Polarization: -83.37 SS G_CDS: -2.90 Total: -86.27 kcal Total LS contribution 4.81 Total: 4.81 kcal Total: -47.01 -6.38 -53.39 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. REAL300018290276.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 88.954 kcal (2) G-P(sol) polarization free energy of solvation -47.013 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 41.941 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.382 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.395 kcal (6) G-S(sol) free energy of system = (1) + (5) 35.559 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.64 seconds