Wall clock time and date at job start Thu Jan 16 2020 23:49:03 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 1.36008 * 116.99838 * 2 1 4 4 C 1.38168 * 119.95366 * 359.97092 * 3 2 1 5 5 C 1.39887 * 119.96083 * 180.02562 * 4 3 2 6 6 C 1.47252 * 120.06391 * 179.97438 * 5 4 3 7 7 O 1.22342 * 119.99503 * 0.02562 * 6 5 4 8 8 O 1.22341 * 120.00399 * 180.02562 * 6 5 4 9 9 C 1.39841 * 119.87639 * 359.73229 * 5 4 3 10 10 C 1.38343 * 119.90697 * 0.54245 * 9 5 4 11 11 N 1.40006 * 119.98574 * 179.72585 * 10 9 5 12 12 C 1.46498 * 119.99633 * 0.02562 * 11 10 9 13 13 C 1.50700 * 109.46769 * 179.72279 * 12 11 10 14 14 C 1.37958 * 120.06044 * 259.72041 * 13 12 11 15 15 C 1.38394 * 120.12052 * 179.72468 * 14 13 12 16 16 C 1.38344 * 120.24493 * 0.55409 * 15 14 13 17 17 C 1.37992 * 120.11989 * 359.72935 * 16 15 14 18 18 C 1.39367 * 119.87916 * 359.97438 * 17 16 15 19 Xx 1.57003 * 120.12030 * 180.02562 * 18 17 16 20 19 O 1.42001 * 119.99852 * 179.97438 * 19 18 17 21 20 O 1.42001 * 120.00426 * 359.97438 * 19 18 17 22 21 C 1.39249 * 119.95138 * 179.97438 * 3 2 1 23 22 O 1.35862 * 119.93802 * 359.95538 * 22 3 2 24 23 C 1.42894 * 116.99958 * 270.02220 * 23 22 3 25 24 H 1.09000 * 109.46731 * 179.97438 * 1 2 3 26 25 H 1.08996 * 109.47335 * 300.00356 * 1 2 3 27 26 H 1.08995 * 109.46702 * 60.00372 * 1 2 3 28 27 H 1.07998 * 120.02421 * 0.02562 * 4 3 2 29 28 H 1.07997 * 120.05274 * 180.29400 * 9 5 4 30 29 H 0.97001 * 119.99921 * 179.72243 * 11 10 9 31 30 H 1.09004 * 109.46963 * 299.72073 * 12 11 10 32 31 H 1.08994 * 109.47567 * 59.72225 * 12 11 10 33 32 H 1.08005 * 119.93606 * 0.02562 * 14 13 12 34 33 H 1.08004 * 119.87054 * 180.27979 * 15 14 13 35 34 H 1.07995 * 119.93799 * 179.74636 * 16 15 14 36 35 H 1.08004 * 120.06268 * 179.97438 * 17 16 15 37 36 H 0.96700 * 114.00519 * 180.02562 * 20 19 18 38 37 H 0.96695 * 113.99934 * 180.02562 * 21 19 18 39 38 H 1.08995 * 109.47382 * 60.00322 * 24 23 22 40 39 H 1.09008 * 109.47263 * 180.02562 * 24 23 22 41 40 H 1.09002 * 109.47126 * 299.99429 * 24 23 22 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 1.2930 2.3700 -0.0006 5 6 1.9279 3.6165 -0.0011 6 6 1.1271 4.8522 -0.0024 7 8 -0.0947 4.7893 -0.0024 8 8 1.6834 5.9418 -0.0033 9 6 3.3245 3.6869 0.0046 10 6 4.0738 2.5240 -0.0006 11 7 5.4722 2.5926 -0.0006 12 6 6.1415 3.8957 0.0053 13 6 7.6349 3.6932 0.0108 14 6 8.3435 3.8085 1.1888 15 6 9.7142 3.6172 1.1963 16 6 10.3828 3.3208 0.0220 17 6 9.6847 3.2088 -1.1630 18 6 8.3035 3.3944 -1.1753 19 8 6.0962 3.4567 -2.5298 20 8 8.1872 2.9640 -3.7273 21 6 3.4371 1.2836 0.0005 22 8 4.1749 0.1428 0.0020 23 6 4.5262 -0.4010 1.2759 24 1 -0.3633 -1.0277 -0.0005 25 1 -0.3634 0.5139 0.8899 26 1 -0.3632 0.5138 -0.8900 27 1 0.2145 2.3130 -0.0007 28 1 3.8176 4.6477 0.0090 29 1 5.9977 1.7773 -0.0002 30 1 5.8541 4.4558 -0.8845 31 1 5.8470 4.4514 0.8954 32 1 7.8270 4.0438 2.1077 33 1 10.2644 3.7041 2.1217 34 1 11.4530 3.1766 0.0329 35 1 10.2077 2.9778 -2.0793 36 1 5.6920 3.3585 -3.4028 37 1 7.6113 2.9071 -4.5019 38 1 3.6195 -0.6380 1.8324 39 1 5.1136 -1.3083 1.1342 40 1 5.1142 0.3286 1.8327 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300018325224.mol2 41 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 23:49:03 Heat of formation + Delta-G solvation = -7.859683 kcal Electronic energy + Delta-G solvation = -29096.965494 eV Core-core repulsion = 24693.457915 eV Total energy + Delta-G solvation = -4403.507579 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 319.133 amu Computer time = 3.63 seconds Orbital eigenvalues (eV) -40.30099 -39.86724 -38.05032 -37.49972 -36.51090 -34.79501 -32.41643 -32.12028 -31.53689 -31.07692 -30.82347 -29.61903 -28.47362 -27.12964 -26.66744 -25.53155 -23.01156 -22.70758 -21.84164 -20.79613 -19.14589 -17.63818 -17.39566 -16.58275 -16.33031 -16.09535 -15.68352 -15.48906 -15.16595 -14.88950 -14.78072 -14.40579 -14.38919 -14.26111 -13.64556 -13.52960 -13.40581 -13.29393 -13.21112 -13.02583 -12.76129 -12.55034 -12.39967 -11.85661 -11.74270 -11.53827 -11.14456 -10.94665 -10.80537 -9.83470 -9.81987 -9.68271 -9.63056 -9.36556 -9.28856 -8.37066 -7.77498 -7.64828 -7.62943 -7.43545 -6.94514 -4.86834 -1.69455 0.37177 0.50789 1.64472 2.05081 2.80753 3.30240 3.79995 3.83096 3.93849 4.07236 4.28999 4.31830 4.46841 4.49873 4.77436 5.20063 5.26860 5.33169 5.34334 5.45117 5.48093 5.54163 5.55307 5.63134 5.64701 5.66962 5.68475 5.76791 5.80277 5.90980 5.91419 5.97818 5.99381 6.17098 6.64393 6.76695 6.90931 7.31147 7.34423 7.49371 7.68354 7.96632 8.04712 8.19737 10.33641 10.75771 Molecular weight = 319.13amu Principal moments of inertia in cm(-1) A = 0.012758 B = 0.004387 C = 0.003884 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2194.089275 B = 6380.960971 C = 7206.554675 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.026 3.974 2 O -0.312 6.312 3 C 0.128 3.872 4 C -0.187 4.187 5 C -0.060 4.060 6 C 0.521 3.479 7 O -0.682 6.682 8 O -0.679 6.679 9 C -0.158 4.158 10 C 0.216 3.784 11 N -0.656 5.656 12 C 0.163 3.837 13 C -0.101 4.101 14 C -0.073 4.073 15 C -0.121 4.121 16 C -0.078 4.078 17 C -0.118 4.118 18 C 0.298 3.702 19 O -0.636 6.636 20 O -0.745 6.745 21 C -0.005 4.005 22 O -0.316 6.316 23 C 0.029 3.971 24 H 0.095 0.905 25 H 0.056 0.944 26 H 0.058 0.942 27 H 0.140 0.860 28 H 0.137 0.863 29 H 0.403 0.597 30 H 0.122 0.878 31 H 0.092 0.908 32 H 0.160 0.840 33 H 0.150 0.850 34 H 0.156 0.844 35 H 0.165 0.835 36 H 0.326 0.674 37 H 0.317 0.683 38 H 0.045 0.955 39 H 0.086 0.914 40 H 0.037 0.963 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 17.646 -10.292 8.222 22.020 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 -0.069 4.069 2 O -0.226 6.226 3 C 0.082 3.918 4 C -0.207 4.207 5 C -0.063 4.063 6 C 0.356 3.644 7 O -0.598 6.598 8 O -0.595 6.595 9 C -0.179 4.179 10 C 0.111 3.889 11 N -0.297 5.297 12 C 0.040 3.960 13 C -0.102 4.102 14 C -0.091 4.091 15 C -0.139 4.139 16 C -0.096 4.096 17 C -0.136 4.136 18 C 0.282 3.718 19 O -0.459 6.459 20 O -0.564 6.564 21 C -0.053 4.053 22 O -0.232 6.232 23 C -0.066 4.066 24 H 0.113 0.887 25 H 0.075 0.925 26 H 0.076 0.924 27 H 0.158 0.842 28 H 0.155 0.845 29 H 0.239 0.761 30 H 0.139 0.861 31 H 0.110 0.890 32 H 0.178 0.822 33 H 0.167 0.833 34 H 0.173 0.827 35 H 0.183 0.817 36 H 0.163 0.837 37 H 0.150 0.850 38 H 0.064 0.936 39 H 0.105 0.895 40 H 0.056 0.944 Dipole moment (debyes) X Y Z Total from point charges 18.405 -9.908 9.140 22.813 hybrid contribution -0.884 -0.593 -1.693 1.999 sum 17.521 -10.500 7.448 21.742 Atomic orbital electron populations 1.23052 0.78639 1.03158 1.02082 1.86051 1.21089 1.26521 1.88898 1.18992 0.90710 0.84728 0.97336 1.21473 1.00871 0.90711 1.07660 1.22609 0.94114 0.98563 0.91063 1.16595 0.85850 0.84720 0.77282 1.90738 1.17111 1.90243 1.61714 1.90743 1.76941 1.30338 1.61500 1.20941 0.93689 0.96281 1.07022 1.17729 0.83012 0.92541 0.95647 1.44555 1.02919 1.07451 1.74747 1.20601 0.84714 0.87098 1.03588 1.20467 0.98754 1.02798 0.88201 1.21375 0.94047 0.98465 0.95207 1.21567 0.94265 0.98713 0.99361 1.21280 1.00527 0.98746 0.89017 1.21633 0.90580 1.00777 1.00580 1.29016 0.81786 0.99318 0.61682 1.93438 1.35130 1.90284 1.27066 1.93475 1.36743 1.97313 1.28866 1.17234 0.86504 0.84497 1.17074 1.86121 1.70658 1.38523 1.27936 1.22995 0.99618 0.98056 0.85898 0.88671 0.92498 0.92364 0.84225 0.84503 0.76124 0.86127 0.89041 0.82248 0.83272 0.82652 0.81723 0.83740 0.84983 0.93629 0.89542 0.94437 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 54. 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 0.03 0.37 9.81 101.05 0.99 1.36 16 2 O -0.31 -5.66 10.27 -34.53 -0.35 -6.01 16 3 C 0.13 2.63 6.69 -39.23 -0.26 2.37 16 4 C -0.19 -4.34 8.58 -38.99 -0.33 -4.68 16 5 C -0.06 -1.59 5.87 -105.02 -0.62 -2.20 16 6 C 0.52 17.06 8.00 34.39 0.28 17.33 16 7 O -0.68 -23.90 17.23 -20.58 -0.35 -24.25 16 8 O -0.68 -23.82 17.23 -20.58 -0.35 -24.17 16 9 C -0.16 -3.62 8.85 -38.94 -0.34 -3.96 16 10 C 0.22 4.20 6.66 -83.64 -0.56 3.64 16 11 N -0.66 -10.34 4.95 -59.73 -0.30 -10.63 16 12 C 0.16 2.31 4.08 -5.19 -0.02 2.28 16 13 C -0.10 -1.12 5.28 -104.29 -0.55 -1.67 16 14 C -0.07 -0.49 9.66 -39.63 -0.38 -0.88 16 15 C -0.12 -0.58 10.04 -39.48 -0.40 -0.98 16 16 C -0.08 -0.43 10.03 -39.63 -0.40 -0.83 16 17 C -0.12 -1.16 9.75 -39.25 -0.38 -1.54 16 18 C 0.30 4.03 9.76 -38.73 -0.38 3.66 16 19 O -0.64 -13.33 13.35 -57.73 -0.77 -14.10 16 20 O -0.75 -16.21 17.25 -57.73 -1.00 -17.20 16 21 C -0.01 -0.11 5.76 -38.76 -0.22 -0.33 16 22 O -0.32 -5.54 9.41 -34.08 -0.32 -5.86 16 23 C 0.03 0.38 11.13 101.05 1.12 1.50 16 24 H 0.09 1.03 8.14 -51.93 -0.42 0.60 16 25 H 0.06 0.79 7.66 -51.93 -0.40 0.40 16 26 H 0.06 0.85 7.65 -51.93 -0.40 0.45 16 27 H 0.14 3.21 5.85 -52.49 -0.31 2.91 16 28 H 0.14 3.16 6.29 -52.49 -0.33 2.83 16 29 H 0.40 5.92 7.81 -40.82 -0.32 5.60 16 30 H 0.12 2.17 5.60 -51.93 -0.29 1.88 16 31 H 0.09 1.11 7.79 -51.93 -0.40 0.71 16 32 H 0.16 0.72 8.03 -52.48 -0.42 0.30 16 33 H 0.15 0.25 8.06 -52.48 -0.42 -0.17 16 34 H 0.16 0.36 8.06 -52.49 -0.42 -0.07 16 35 H 0.17 1.70 7.77 -52.48 -0.41 1.29 16 36 H 0.33 6.62 8.90 45.56 0.41 7.03 16 37 H 0.32 6.36 8.90 45.56 0.41 6.77 16 38 H 0.04 0.59 8.14 -51.93 -0.42 0.17 16 39 H 0.09 0.89 8.14 -51.92 -0.42 0.46 16 40 H 0.04 0.43 8.14 -51.93 -0.42 0.01 16 LS Contribution 350.58 15.07 5.28 5.28 Total: -1.00 -45.06 350.58 -5.62 -50.68 By element: Atomic # 1 Polarization: 36.18 SS G_CDS: -5.00 Total: 31.17 kcal Atomic # 6 Polarization: 17.54 SS G_CDS: -2.46 Total: 15.09 kcal Atomic # 7 Polarization: -10.34 SS G_CDS: -0.30 Total: -10.63 kcal Atomic # 8 Polarization: -88.45 SS G_CDS: -3.15 Total: -91.60 kcal Total LS contribution 5.28 Total: 5.28 kcal Total: -45.06 -5.62 -50.68 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. REAL300018325224.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 42.824 kcal (2) G-P(sol) polarization free energy of solvation -45.062 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -2.238 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.621 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.684 kcal (6) G-S(sol) free energy of system = (1) + (5) -7.860 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.63 seconds