Wall clock time and date at job start Mon Jan 13 2020 22:00:03 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 O 2 2 C 1.21923 * 1 3 3 O 1.21926 * 119.99681 * 2 1 4 4 C 1.50700 * 120.00235 * 179.72689 * 2 1 3 5 5 H 1.09002 * 109.46714 * 19.99587 * 4 2 1 6 6 C 1.52999 * 109.47128 * 259.99716 * 4 2 1 7 7 C 1.52995 * 109.47236 * 179.97438 * 6 4 2 8 8 C 1.52995 * 109.47190 * 59.99824 * 7 6 4 9 9 C 1.52999 * 109.47467 * 300.00459 * 8 7 6 10 10 H 1.09002 * 109.46870 * 300.00041 * 9 8 7 11 11 C 1.50701 * 109.47438 * 179.97438 * 9 8 7 12 12 O 1.21286 * 119.99636 * 240.00211 * 11 9 8 13 13 N 1.34769 * 120.00003 * 59.99675 * 11 9 8 14 14 C 1.39678 * 119.99793 * 174.73123 * 13 11 9 15 15 C 1.37845 * 119.64902 * 146.38601 * 14 13 11 16 16 C 1.40284 * 119.56827 * 179.97438 * 15 14 13 17 17 C 1.40769 * 120.97393 * 180.02562 * 16 15 14 18 18 C 1.35725 * 119.99303 * 179.97438 * 17 16 15 19 19 C 1.40474 * 120.84735 * 0.02562 * 18 17 16 20 Xx 1.56999 * 119.72129 * 179.97438 * 19 18 17 21 20 O 1.42007 * 119.99891 * 359.97438 * 20 19 18 22 21 O 1.41996 * 120.00242 * 179.97438 * 20 19 18 23 22 C 1.38436 * 120.55685 * 359.97438 * 19 18 17 24 23 C 1.40172 * 119.50438 * 359.95881 * 23 19 18 25 24 C 1.40761 * 120.98825 * 180.02562 * 24 23 19 26 25 C 1.35861 * 119.90189 * 179.76441 * 25 24 23 27 26 C 1.52999 * 109.46906 * 139.99664 * 4 2 1 28 27 H 1.08995 * 109.47063 * 300.00226 * 6 4 2 29 28 H 1.09008 * 109.46817 * 59.99988 * 6 4 2 30 29 H 1.09002 * 109.46806 * 299.99993 * 7 6 4 31 30 H 1.09001 * 109.47292 * 180.02562 * 7 6 4 32 31 H 1.09000 * 109.47423 * 179.97438 * 8 7 6 33 32 H 1.09004 * 109.46872 * 59.99868 * 8 7 6 34 33 H 0.96995 * 120.00178 * 354.72357 * 13 11 9 35 34 H 1.08006 * 120.21369 * 359.97438 * 15 14 13 36 35 H 1.08000 * 120.00484 * 359.97438 * 17 16 15 37 36 H 1.08004 * 119.57624 * 179.97438 * 18 17 16 38 37 H 0.96694 * 113.99717 * 180.02562 * 21 20 19 39 38 H 0.96696 * 114.00089 * 179.97438 * 22 20 19 40 39 H 1.08000 * 120.24249 * 180.02562 * 23 19 18 41 40 H 1.07998 * 120.04718 * 0.04972 * 25 24 23 42 41 H 1.08004 * 119.55614 * 180.27861 * 26 25 24 43 42 H 1.08996 * 109.47617 * 299.99670 * 27 4 2 44 43 H 1.08993 * 109.47268 * 60.00414 * 27 4 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 0.0062 5 1 1.3181 -2.1042 -0.3414 6 6 2.4448 -1.6147 1.4283 7 6 3.2093 -2.9399 1.4347 8 6 4.4211 -2.8341 0.5068 9 6 3.9492 -2.5245 -0.9152 10 1 3.2941 -3.3234 -1.2627 11 6 5.1429 -2.4197 -1.8291 12 8 5.3603 -1.3868 -2.4265 13 7 5.9688 -3.4736 -1.9824 14 6 7.0105 -3.4152 -2.9111 15 6 8.1972 -4.0646 -2.6463 16 6 9.2421 -4.0053 -3.5805 17 6 10.4662 -4.6577 -3.3407 18 6 11.4636 -4.5877 -4.2585 19 6 11.2938 -3.8687 -5.4533 20 8 13.6906 -4.4713 -6.2298 21 8 12.3001 -3.0800 -7.7063 22 6 10.1021 -3.2162 -5.7187 23 6 9.0587 -3.2772 -4.7847 24 6 7.8338 -2.6259 -5.0229 25 6 6.8356 -2.7035 -4.1044 26 6 3.1847 -1.1986 -0.9216 27 1 3.0993 -0.8155 1.7759 28 1 1.5813 -1.6905 2.0893 29 1 2.5542 -3.7389 1.0873 30 1 3.5451 -3.1607 2.4479 31 1 4.9660 -3.7781 0.5118 32 1 5.0761 -2.0351 0.8543 33 1 5.8399 -4.2725 -1.4477 34 1 8.3218 -4.6154 -1.7257 35 1 10.6117 -5.2140 -2.4264 36 1 12.4002 -5.0905 -4.0674 37 1 14.3512 -4.3746 -6.9292 38 1 13.0750 -3.0977 -8.2844 39 1 9.9769 -2.6653 -6.6392 40 1 7.6860 -2.0692 -5.9364 41 1 5.8964 -2.2054 -4.2950 42 1 2.8485 -0.9781 -1.9347 43 1 3.8393 -0.3995 -0.5740 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300009850719.mol2 44 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 22:00:03 Heat of formation + Delta-G solvation = -26.597059 kcal Electronic energy + Delta-G solvation = -28844.062664 eV Core-core repulsion = 24474.661004 eV Total energy + Delta-G solvation = -4369.401660 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 329.149 amu Computer time = 3.30 seconds Orbital eigenvalues (eV) -41.54490 -40.41374 -38.33135 -37.15853 -36.04138 -34.88003 -33.34490 -32.16371 -32.15054 -31.60068 -31.18787 -30.52327 -30.19966 -28.94199 -24.38546 -24.29138 -23.03494 -22.89802 -22.33755 -20.82948 -19.61797 -18.49732 -18.23359 -17.53788 -17.12452 -16.42535 -16.01379 -15.46494 -15.35388 -14.91426 -14.70269 -14.51295 -14.36688 -14.26691 -14.11106 -14.04335 -13.93501 -13.58179 -13.26722 -13.16740 -12.95863 -12.86816 -12.50952 -12.41180 -12.01337 -11.77018 -11.43169 -11.07650 -11.01915 -10.70721 -10.57636 -10.44154 -10.29109 -10.23163 -10.16599 -9.76849 -9.58193 -9.14490 -9.10329 -8.48511 -7.58360 -7.46771 -6.93283 -5.46381 -2.19212 -0.47879 -0.02604 1.10089 1.88686 2.43407 2.60050 3.22728 3.58804 3.71201 3.89359 3.97516 4.23728 4.27298 4.52060 4.59852 4.78995 4.84015 4.85967 4.90971 4.94766 5.10880 5.26638 5.30470 5.32000 5.40358 5.48304 5.52815 5.66786 5.69006 5.73065 5.73848 5.83317 5.87264 5.95947 6.09538 6.26839 6.30217 6.36614 6.49131 6.69157 6.73994 6.92942 7.02373 7.11808 7.21227 7.32206 7.50195 7.83654 10.61584 11.00254 Molecular weight = 329.15amu Principal moments of inertia in cm(-1) A = 0.027776 B = 0.002241 C = 0.002118 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1007.830584 B =12488.991921 C =13218.161640 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.704 6.704 2 C 0.497 3.503 3 O -0.695 6.695 4 C -0.153 4.153 5 H 0.060 0.940 6 C -0.100 4.100 7 C -0.114 4.114 8 C -0.106 4.106 9 C -0.105 4.105 10 H 0.100 0.900 11 C 0.520 3.480 12 O -0.501 6.501 13 N -0.681 5.681 14 C 0.194 3.806 15 C -0.150 4.150 16 C -0.028 4.028 17 C -0.058 4.058 18 C -0.111 4.111 19 C 0.316 3.684 20 O -0.681 6.681 21 O -0.680 6.680 22 C -0.078 4.078 23 C -0.040 4.040 24 C -0.072 4.072 25 C -0.099 4.099 26 C -0.073 4.073 27 H 0.062 0.938 28 H 0.059 0.941 29 H 0.061 0.939 30 H 0.061 0.939 31 H 0.058 0.942 32 H 0.069 0.931 33 H 0.415 0.585 34 H 0.144 0.856 35 H 0.170 0.830 36 H 0.171 0.829 37 H 0.331 0.669 38 H 0.332 0.668 39 H 0.177 0.823 40 H 0.147 0.853 41 H 0.151 0.849 42 H 0.060 0.940 43 H 0.076 0.924 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 18.207 -18.302 -3.889 26.107 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 -0.620 6.620 2 C 0.332 3.668 3 O -0.611 6.611 4 C -0.174 4.174 5 H 0.078 0.922 6 C -0.138 4.138 7 C -0.152 4.152 8 C -0.144 4.144 9 C -0.126 4.126 10 H 0.118 0.882 11 C 0.309 3.691 12 O -0.373 6.373 13 N -0.326 5.326 14 C 0.098 3.902 15 C -0.171 4.171 16 C -0.029 4.029 17 C -0.076 4.076 18 C -0.129 4.129 19 C 0.306 3.694 20 O -0.511 6.511 21 O -0.509 6.509 22 C -0.095 4.095 23 C -0.041 4.041 24 C -0.091 4.091 25 C -0.118 4.118 26 C -0.111 4.111 27 H 0.081 0.919 28 H 0.077 0.923 29 H 0.080 0.920 30 H 0.080 0.920 31 H 0.077 0.923 32 H 0.088 0.912 33 H 0.252 0.748 34 H 0.162 0.838 35 H 0.187 0.813 36 H 0.189 0.811 37 H 0.166 0.834 38 H 0.166 0.834 39 H 0.194 0.806 40 H 0.164 0.836 41 H 0.169 0.831 42 H 0.079 0.921 43 H 0.095 0.905 Dipole moment (debyes) X Y Z Total from point charges 16.919 -17.208 -3.280 24.354 hybrid contribution 1.931 -0.675 -1.372 2.464 sum 18.851 -17.882 -4.652 26.396 Atomic orbital electron populations 1.90620 1.18232 1.90543 1.62640 1.18127 0.86066 0.86289 0.76324 1.90619 1.73980 1.34456 1.62002 1.22353 0.96907 1.03829 0.94318 0.92159 1.21312 0.99344 0.95816 0.97345 1.21547 0.96264 0.98939 0.98445 1.21522 0.98677 1.00952 0.93257 1.21578 0.93520 1.03139 0.94414 0.88223 1.21402 0.83468 0.82101 0.82153 1.90752 1.71945 1.28366 1.46257 1.43902 1.29511 1.19466 1.39752 1.17937 0.87782 0.95573 0.88914 1.20831 0.90550 1.05572 1.00168 1.18035 0.94584 0.96615 0.93666 1.20968 0.89440 0.99173 0.98023 1.21063 1.02779 1.00343 0.88716 1.28276 0.65392 1.03230 0.72460 1.93497 1.37571 1.78912 1.41079 1.93493 1.34670 1.79037 1.43730 1.21741 0.86945 0.98813 1.02013 1.17618 0.92810 1.01128 0.92532 1.20931 0.90320 0.97593 1.00230 1.21138 1.01150 0.98337 0.91189 1.21149 0.96466 0.93145 1.00357 0.91930 0.92265 0.92005 0.92017 0.92334 0.91218 0.74754 0.83793 0.81322 0.81144 0.83449 0.83352 0.80613 0.83555 0.83128 0.92084 0.90525 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 42. 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 -0.70 -25.40 18.00 -20.23 -0.36 -25.77 16 2 C 0.50 16.14 6.99 36.01 0.25 16.39 16 3 O -0.69 -24.67 17.29 -20.23 -0.35 -25.02 16 4 C -0.15 -3.61 2.58 -91.77 -0.24 -3.85 16 5 H 0.06 1.36 8.14 -51.93 -0.42 0.94 16 6 C -0.10 -1.96 5.18 -26.73 -0.14 -2.10 16 7 C -0.11 -1.52 5.92 -26.74 -0.16 -1.68 16 8 C -0.11 -1.22 5.10 -26.73 -0.14 -1.36 16 9 C -0.11 -1.43 2.54 -91.74 -0.23 -1.66 16 10 H 0.10 1.16 8.14 -51.93 -0.42 0.74 16 11 C 0.52 6.59 6.87 -10.99 -0.08 6.51 16 12 O -0.50 -8.36 13.66 5.55 0.08 -8.29 16 13 N -0.68 -5.54 5.24 -9.88 -0.05 -5.59 16 14 C 0.19 1.57 6.25 -83.75 -0.52 1.05 16 15 C -0.15 -0.84 9.69 -38.96 -0.38 -1.22 16 16 C -0.03 -0.17 5.74 -106.77 -0.61 -0.78 16 17 C -0.06 -0.24 9.73 -39.53 -0.38 -0.62 16 18 C -0.11 -0.71 9.65 -39.64 -0.38 -1.10 16 19 C 0.32 3.03 9.78 -38.67 -0.38 2.65 16 20 O -0.68 -10.72 17.20 -57.73 -0.99 -11.71 16 21 O -0.68 -10.92 17.19 -57.73 -0.99 -11.91 16 22 C -0.08 -0.61 9.49 -38.78 -0.37 -0.98 16 23 C -0.04 -0.28 5.74 -106.81 -0.61 -0.90 16 24 C -0.07 -0.53 9.74 -39.48 -0.38 -0.92 16 25 C -0.10 -0.90 8.55 -39.76 -0.34 -1.24 16 26 C -0.07 -1.50 3.50 -26.70 -0.09 -1.59 16 27 H 0.06 1.29 8.14 -51.93 -0.42 0.87 16 28 H 0.06 1.19 8.14 -51.92 -0.42 0.77 16 29 H 0.06 0.76 8.14 -51.93 -0.42 0.33 16 30 H 0.06 0.70 8.14 -51.93 -0.42 0.27 16 31 H 0.06 0.43 7.46 -51.93 -0.39 0.04 16 32 H 0.07 0.88 8.14 -51.93 -0.42 0.46 16 33 H 0.42 1.95 8.09 -40.82 -0.33 1.62 16 34 H 0.14 0.39 8.06 -52.48 -0.42 -0.03 16 35 H 0.17 0.11 8.06 -52.49 -0.42 -0.31 16 36 H 0.17 1.02 7.73 -52.48 -0.41 0.62 16 37 H 0.33 4.31 8.90 45.56 0.41 4.72 16 38 H 0.33 4.40 8.90 45.56 0.41 4.81 16 39 H 0.18 1.35 7.73 -52.49 -0.41 0.94 16 40 H 0.15 0.80 8.06 -52.49 -0.42 0.37 16 41 H 0.15 1.63 6.41 -52.48 -0.34 1.29 16 42 H 0.06 1.33 8.10 -51.93 -0.42 0.91 16 43 H 0.08 1.76 7.83 -51.93 -0.41 1.35 16 LS Contribution 363.95 15.07 5.48 5.48 Total: -1.00 -46.99 363.95 -8.49 -55.47 By element: Atomic # 1 Polarization: 26.82 SS G_CDS: -6.11 Total: 20.71 kcal Atomic # 6 Polarization: 11.80 SS G_CDS: -5.19 Total: 6.61 kcal Atomic # 7 Polarization: -5.54 SS G_CDS: -0.05 Total: -5.59 kcal Atomic # 8 Polarization: -80.07 SS G_CDS: -2.62 Total: -82.69 kcal Total LS contribution 5.48 Total: 5.48 kcal Total: -46.99 -8.49 -55.47 kcal The number of atoms in the molecule is 43 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. REAL300009850719.mol2 44 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 28.876 kcal (2) G-P(sol) polarization free energy of solvation -46.988 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -18.112 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.485 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.473 kcal (6) G-S(sol) free energy of system = (1) + (5) -26.597 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.31 seconds