Wall clock time and date at job start Tue Jan 14 2020 11:22:49 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 1.42896 * 1 3 3 C 1.42902 * 114.00089 * 2 1 4 4 C 1.53005 * 109.47486 * 179.97438 * 3 2 1 5 5 C 1.50700 * 109.49192 * 59.93423 * 4 3 2 6 6 O 1.21921 * 120.00542 * 0.02562 * 5 4 3 7 7 O 1.21928 * 119.99779 * 179.97438 * 5 4 3 8 8 C 1.53042 * 109.49911 * 180.02562 * 4 3 2 9 9 C 1.53036 * 109.53621 * 58.58605 * 8 4 3 10 10 C 1.53191 * 109.31379 * 61.36803 * 9 8 4 11 11 N 1.46925 * 108.77472 * 305.36211 * 10 9 8 12 12 C 1.34774 * 120.63088 * 233.58676 * 11 10 9 13 13 O 1.21588 * 119.99968 * 174.64789 * 12 11 10 14 14 N 1.34778 * 120.00283 * 354.64679 * 12 11 10 15 15 C 1.39183 * 120.00029 * 185.57047 * 14 12 11 16 16 C 1.35163 * 120.01290 * 34.39728 * 15 14 12 17 17 C 1.40121 * 122.28223 * 179.71061 * 16 15 14 18 18 C 1.34671 * 122.50442 * 0.57104 * 17 16 15 19 19 C 1.47653 * 120.35170 * 359.72303 * 18 17 16 20 20 C 1.48115 * 117.49980 * 0.02562 * 19 18 17 21 21 N 1.32247 * 116.67206 * 179.97438 * 20 19 18 22 Xx 1.67116 * 100.49926 * 359.97438 * 21 20 19 23 22 N 1.32726 * 125.96656 * 179.97438 * 19 18 17 24 23 C 1.46925 * 118.73936 * 53.60462 * 11 10 9 25 24 H 1.09002 * 109.47311 * 300.00407 * 1 2 3 26 25 H 1.08996 * 109.47208 * 179.97438 * 1 2 3 27 26 H 1.09008 * 109.46919 * 60.00398 * 1 2 3 28 27 H 1.08999 * 109.47303 * 300.00027 * 3 2 1 29 28 H 1.09005 * 109.47349 * 59.99911 * 3 2 1 30 29 H 1.08992 * 109.45673 * 178.61156 * 8 4 3 31 30 H 1.09002 * 109.45330 * 298.56677 * 8 4 3 32 31 H 1.09002 * 109.49433 * 181.31378 * 9 8 4 33 32 H 1.08999 * 109.50381 * 301.37797 * 9 8 4 34 33 H 1.09005 * 109.58958 * 65.14252 * 10 9 8 35 34 H 1.08999 * 109.58966 * 185.42945 * 10 9 8 36 35 H 0.97002 * 119.99495 * 5.57180 * 14 12 11 37 36 H 1.08001 * 118.85650 * 359.97438 * 16 15 14 38 37 H 1.07999 * 118.74676 * 180.29480 * 17 16 15 39 38 H 1.08001 * 119.82419 * 179.75400 * 18 17 16 40 39 H 1.09004 * 109.58828 * 186.60397 * 24 11 10 41 40 H 1.09007 * 109.58754 * 66.18482 * 24 11 10 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 2.0102 1.3055 0.0000 4 6 3.5355 1.1847 0.0006 5 6 3.9811 0.4353 -1.2285 6 8 3.1554 0.0351 -2.0314 7 8 5.1675 0.2301 -1.4206 8 6 4.1586 2.5826 0.0013 9 6 3.6798 3.3557 1.2321 10 6 4.1339 2.6234 2.4987 11 7 3.6603 1.2340 2.4371 12 6 2.9394 0.7087 3.4475 13 8 2.4708 -0.4084 3.3434 14 7 2.7380 1.4217 4.5734 15 6 2.0941 0.8383 5.6607 16 6 2.2729 -0.4746 5.9276 17 6 1.6532 -1.1089 7.0125 18 6 0.8292 -0.4590 7.8565 19 6 0.5490 0.9783 7.6667 20 6 1.2043 1.6579 6.5254 21 7 0.9415 2.9448 6.3705 22 7 -0.2415 1.7254 8.4272 23 6 3.9879 0.4278 1.2533 24 1 -0.3634 0.5139 0.8900 25 1 -0.3633 -1.0276 -0.0005 26 1 -0.3633 0.5138 -0.8901 27 1 1.6886 1.8464 -0.8900 28 1 1.6886 1.8465 0.8900 29 1 5.2448 2.4959 0.0267 30 1 3.8579 3.1145 -0.9014 31 1 4.1055 4.3591 1.2197 32 1 2.5919 3.4219 1.2198 33 1 5.2223 2.6361 2.5579 34 1 3.7145 3.1161 3.3759 35 1 3.0418 2.3415 4.6258 36 1 2.9192 -1.0538 5.2848 37 1 1.8400 -2.1600 7.1755 38 1 0.3714 -0.9917 8.6768 39 1 3.4701 -0.5298 1.3085 40 1 5.0643 0.2614 1.2108 RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300013458628.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:22:49 Heat of formation + Delta-G solvation = 26.267698 kcal Electronic energy + Delta-G solvation = -29719.500985 eV Core-core repulsion = 25461.140433 eV Total energy + Delta-G solvation = -4258.360553 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 317.143 amu Computer time = 5.86 seconds Orbital eigenvalues (eV) -41.06887 -39.38102 -38.25597 -36.38387 -36.24427 -35.30311 -34.38541 -32.91833 -32.11772 -31.79042 -30.91198 -28.80117 -26.66050 -25.95746 -25.07792 -24.58696 -22.94225 -22.06053 -21.31472 -20.37941 -19.29565 -18.20991 -17.55119 -16.87558 -16.22284 -15.93300 -15.69618 -15.40440 -15.14186 -14.88574 -14.64287 -14.19824 -14.14644 -13.93005 -13.74634 -13.50715 -13.23037 -12.94319 -12.83354 -12.75120 -12.47329 -12.22158 -12.13101 -12.01546 -11.64058 -11.56413 -11.14304 -10.96217 -10.72981 -10.66210 -10.20237 -10.13103 -9.98006 -9.84464 -8.74206 -8.46735 -8.26652 -8.06308 -7.50417 -7.38997 -6.91552 -1.94955 -0.51616 1.37216 1.65182 2.29974 2.91766 3.25990 3.44831 3.70518 4.11328 4.27531 4.61874 4.71786 4.77019 4.84384 5.05875 5.13324 5.25237 5.42832 5.55031 5.58304 5.59461 5.65881 5.78221 5.86991 5.87924 5.93739 5.97602 6.02960 6.06057 6.11048 6.15846 6.20494 6.24971 6.34957 6.37443 6.48540 6.58431 6.63286 6.72699 6.84398 7.02606 7.08158 7.73662 8.10052 8.40919 10.63475 11.04480 Molecular weight = 317.14amu Principal moments of inertia in cm(-1) A = 0.019589 B = 0.004169 C = 0.003990 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1428.997833 B = 6714.816601 C = 7016.028755 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.041 3.959 2 O -0.357 6.357 3 C 0.105 3.895 4 C -0.141 4.141 5 C 0.511 3.489 6 O -0.673 6.673 7 O -0.699 6.699 8 C -0.092 4.092 9 C -0.139 4.139 10 C 0.109 3.891 11 N -0.609 5.609 12 C 0.702 3.298 13 O -0.553 6.553 14 N -0.672 5.672 15 C 0.235 3.765 16 C -0.132 4.132 17 C -0.015 4.015 18 C -0.116 4.116 19 C 0.188 3.812 20 C 0.150 3.850 21 N -0.369 5.369 22 N -0.309 5.309 23 C 0.156 3.844 24 H 0.022 0.978 25 H 0.076 0.924 26 H 0.031 0.969 27 H 0.039 0.961 28 H 0.022 0.978 29 H 0.076 0.924 30 H 0.061 0.939 31 H 0.074 0.926 32 H 0.065 0.935 33 H 0.078 0.922 34 H 0.066 0.934 35 H 0.410 0.590 36 H 0.162 0.838 37 H 0.153 0.847 38 H 0.164 0.836 39 H 0.100 0.900 40 H 0.076 0.924 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.533 1.885 18.959 19.221 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 -0.057 4.057 2 O -0.275 6.275 3 C 0.028 3.972 4 C -0.145 4.145 5 C 0.344 3.656 6 O -0.587 6.587 7 O -0.615 6.615 8 C -0.130 4.130 9 C -0.177 4.177 10 C -0.015 4.015 11 N -0.345 5.345 12 C 0.404 3.596 13 O -0.427 6.427 14 N -0.321 5.321 15 C 0.129 3.871 16 C -0.159 4.159 17 C -0.039 4.039 18 C -0.142 4.142 19 C -0.042 4.042 20 C -0.084 4.084 21 N -0.126 5.126 22 N -0.065 5.065 23 C 0.035 3.965 24 H 0.041 0.959 25 H 0.095 0.905 26 H 0.050 0.950 27 H 0.057 0.943 28 H 0.040 0.960 29 H 0.094 0.906 30 H 0.080 0.920 31 H 0.092 0.908 32 H 0.084 0.916 33 H 0.096 0.904 34 H 0.085 0.915 35 H 0.249 0.751 36 H 0.179 0.821 37 H 0.171 0.829 38 H 0.181 0.819 39 H 0.119 0.881 40 H 0.094 0.906 Dipole moment (debyes) X Y Z Total from point charges -3.811 3.123 19.089 19.714 hybrid contribution -0.044 0.536 0.078 0.544 sum -3.855 3.659 19.166 19.890 Atomic orbital electron populations 1.22522 0.83293 1.01626 0.98219 1.88024 1.17387 1.27252 1.94793 1.22089 0.93401 0.84612 0.97094 1.22373 0.93518 0.97478 1.01087 1.17705 0.86148 0.78779 0.82953 1.90653 1.58911 1.59672 1.49433 1.90630 1.22445 1.67501 1.80970 1.21261 1.01178 0.94178 0.96355 1.22029 1.01627 0.98851 0.95198 1.21705 1.00049 0.81527 0.98173 1.47584 1.54433 1.13476 1.18983 1.15768 0.79823 0.84525 0.79439 1.90977 1.52957 1.18549 1.80239 1.42861 1.58744 1.17890 1.12631 1.17488 0.90124 0.91722 0.87716 1.20804 1.03131 0.93581 0.98409 1.20903 0.91461 1.00753 0.90735 1.21717 1.05486 0.82520 1.04452 1.26352 0.89950 0.93626 0.94235 1.25120 0.93912 0.93634 0.95753 1.87828 1.18339 1.06755 0.99641 1.87960 1.13830 1.11034 0.93726 1.21530 1.00542 0.94577 0.79891 0.95905 0.90499 0.94994 0.94278 0.95967 0.90583 0.91976 0.90763 0.91618 0.90408 0.91539 0.75078 0.82084 0.82927 0.81880 0.88131 0.90555 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 87. 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 0.04 0.79 11.01 101.05 1.11 1.90 16 2 O -0.36 -8.75 8.84 -53.48 -0.47 -9.23 16 3 C 0.10 2.38 3.86 37.16 0.14 2.53 16 4 C -0.14 -3.34 0.52 -155.54 -0.08 -3.42 16 5 C 0.51 16.11 6.58 36.01 0.24 16.34 16 6 O -0.67 -23.58 16.18 -26.21 -0.42 -24.00 16 7 O -0.70 -23.85 17.61 -20.23 -0.36 -24.21 16 8 C -0.09 -1.78 4.62 -26.69 -0.12 -1.90 16 9 C -0.14 -1.96 5.74 -26.61 -0.15 -2.11 16 10 C 0.11 1.38 6.38 -3.71 -0.02 1.36 16 11 N -0.61 -9.98 2.41 -178.50 -0.43 -10.41 16 12 C 0.70 11.18 7.98 -86.92 -0.69 10.48 16 13 O -0.55 -10.36 13.49 5.29 0.07 -10.29 16 14 N -0.67 -8.35 5.25 -12.63 -0.07 -8.41 16 15 C 0.24 2.71 6.47 -81.29 -0.53 2.18 16 16 C -0.13 -1.27 8.50 -39.97 -0.34 -1.61 16 17 C -0.01 -0.09 9.83 -40.14 -0.39 -0.49 16 18 C -0.12 -0.77 10.27 -37.00 -0.38 -1.15 16 19 C 0.19 2.05 7.36 -79.58 -0.59 1.46 16 20 C 0.15 1.86 7.34 -79.31 -0.58 1.28 16 21 N -0.37 -5.38 19.00 35.14 0.67 -4.71 16 22 N -0.31 -4.02 19.04 34.97 0.67 -3.35 16 23 C 0.16 3.31 5.00 -3.71 -0.02 3.30 16 24 H 0.02 0.40 8.14 -51.93 -0.42 -0.03 16 25 H 0.08 1.34 8.14 -51.93 -0.42 0.92 16 26 H 0.03 0.58 8.14 -51.92 -0.42 0.16 16 27 H 0.04 0.92 8.10 -51.93 -0.42 0.50 16 28 H 0.02 0.45 5.97 -51.93 -0.31 0.14 16 29 H 0.08 1.50 8.11 -51.93 -0.42 1.08 16 30 H 0.06 1.23 8.14 -51.93 -0.42 0.81 16 31 H 0.07 0.83 8.14 -51.93 -0.42 0.41 16 32 H 0.07 0.96 6.34 -51.93 -0.33 0.63 16 33 H 0.08 0.88 8.14 -51.93 -0.42 0.46 16 34 H 0.07 0.65 5.65 -51.93 -0.29 0.36 16 35 H 0.41 4.35 6.31 -40.82 -0.26 4.10 16 36 H 0.16 1.74 6.31 -52.49 -0.33 1.41 16 37 H 0.15 0.42 8.06 -52.49 -0.42 -0.01 16 38 H 0.16 0.59 8.06 -52.49 -0.42 0.17 16 39 H 0.10 2.41 6.39 -51.93 -0.33 2.08 16 40 H 0.08 1.65 7.98 -51.93 -0.41 1.24 16 LS Contribution 329.42 15.07 4.96 4.96 Total: -1.00 -40.78 329.42 -4.28 -45.06 By element: Atomic # 1 Polarization: 20.92 SS G_CDS: -6.49 Total: 14.43 kcal Atomic # 6 Polarization: 32.57 SS G_CDS: -2.41 Total: 30.17 kcal Atomic # 7 Polarization: -27.73 SS G_CDS: 0.84 Total: -26.89 kcal Atomic # 8 Polarization: -66.55 SS G_CDS: -1.18 Total: -67.73 kcal Total LS contribution 4.96 Total: 4.96 kcal Total: -40.78 -4.28 -45.06 kcal The number of atoms in the molecule is 40 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. REAL300013458628.mol2 41 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 71.333 kcal (2) G-P(sol) polarization free energy of solvation -40.783 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 30.549 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.282 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.065 kcal (6) G-S(sol) free energy of system = (1) + (5) 26.268 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.86 seconds