Wall clock time and date at job start Mon Jan 13 2020 22:01:56 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 1.21927 * 1 3 3 O 1.21918 * 120.00321 * 2 1 4 4 C 1.50700 * 119.99900 * 180.02562 * 2 1 3 5 5 O 1.42901 * 109.47418 * 0.02562 * 4 2 1 6 6 C 1.35906 * 117.00297 * 180.02562 * 5 4 2 7 7 C 1.38808 * 119.98526 * 359.97438 * 6 5 4 8 8 C 1.38285 * 120.24025 * 179.97438 * 7 6 5 9 9 C 1.37966 * 120.20469 * 0.02562 * 8 7 6 10 10 C 1.39603 * 119.97025 * 359.97438 * 9 8 7 11 11 C 1.47851 * 120.12174 * 180.02562 * 10 9 8 12 12 O 1.21559 * 120.00387 * 130.82921 * 11 10 9 13 13 N 1.34776 * 120.00039 * 310.83036 * 11 10 9 14 14 C 1.47603 * 118.64159 * 3.73820 * 13 11 10 15 15 C 1.53956 * 112.14183 * 222.13054 * 14 13 11 16 16 C 1.50878 * 110.09122 * 40.55816 * 15 14 13 17 17 C 1.52561 * 109.35935 * 268.11437 * 16 15 14 18 Xx 1.57001 * 108.51488 * 206.27703 * 17 16 15 19 18 O 1.42006 * 119.99873 * 149.99870 * 18 17 16 20 19 O 1.41996 * 120.00032 * 329.99813 * 18 17 16 21 20 C 1.47093 * 114.32913 * 85.01894 * 17 16 15 22 21 C 1.44583 * 118.64244 * 183.46469 * 13 11 10 23 22 C 1.38499 * 119.98340 * 179.72237 * 6 5 4 24 23 H 1.09003 * 109.47157 * 239.99807 * 4 2 1 25 24 H 1.09003 * 109.47245 * 119.99625 * 4 2 1 26 25 H 1.08003 * 119.87985 * 0.03055 * 7 6 5 27 26 H 1.07996 * 119.89803 * 179.97438 * 8 7 6 28 27 H 1.08001 * 120.01447 * 180.02562 * 9 8 7 29 28 H 1.08995 * 108.94543 * 342.81214 * 14 13 11 30 29 H 1.09000 * 108.95058 * 101.53148 * 14 13 11 31 30 H 1.09000 * 109.36829 * 160.75269 * 15 14 13 32 31 H 1.08995 * 109.36563 * 280.37112 * 15 14 13 33 32 H 1.08999 * 109.49371 * 28.08139 * 16 15 14 34 33 H 1.09007 * 109.48748 * 148.14912 * 16 15 14 35 34 H 1.09001 * 108.51290 * 323.92321 * 17 16 15 36 35 H 0.96704 * 113.99590 * 179.97438 * 19 18 17 37 36 H 0.96702 * 113.99819 * 180.02562 * 20 18 17 38 37 H 1.09003 * 109.32565 * 57.45706 * 21 17 16 39 38 H 1.09000 * 109.33195 * 177.11105 * 21 17 16 40 39 H 1.09006 * 109.44853 * 209.31675 * 22 13 11 41 40 H 1.08998 * 109.44946 * 329.23833 * 22 13 11 42 41 H 1.08004 * 120.10287 * 359.97438 * 23 6 5 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9727 -1.3051 -0.0006 5 8 1.0442 -2.3913 -0.0017 6 6 1.5636 -3.6472 -0.0018 7 6 2.9398 -3.8287 -0.0014 8 6 3.4740 -5.1042 -0.0009 9 6 2.6423 -6.2051 -0.0014 10 6 1.2570 -6.0325 -0.0018 11 6 0.3627 -7.2098 -0.0018 12 8 -0.5533 -7.2774 0.7945 13 7 0.5629 -8.2083 -0.8846 14 6 1.7327 -8.1354 -1.7818 15 6 1.3878 -8.5605 -3.2207 16 6 0.0396 -8.0098 -3.6148 17 6 -1.0412 -9.0351 -3.2863 18 8 -3.0818 -9.8949 -4.6308 19 8 -2.5371 -7.4989 -4.7399 20 6 -1.5265 -8.9807 -1.8988 21 6 -0.3736 -9.3095 -0.9097 22 6 0.7196 -4.7453 0.0030 23 1 2.5994 -1.3633 0.8894 24 1 2.5994 -1.3625 -0.8906 25 1 3.5957 -2.9707 -0.0005 26 1 4.5455 -5.2391 -0.0011 27 1 3.0629 -7.1998 -0.0007 28 1 2.1052 -7.1111 -1.7951 29 1 2.5145 -8.7910 -1.3982 30 1 2.1477 -8.1785 -3.9025 31 1 1.3653 -9.6486 -3.2806 32 1 -0.1527 -7.0894 -3.0634 33 1 0.0304 -7.8017 -4.6848 34 1 -0.6406 -10.0317 -3.4716 35 1 -3.8055 -9.6536 -5.2252 36 1 -3.3055 -7.4547 -5.3253 37 1 -1.9087 -7.9816 -1.6892 38 1 -2.3275 -9.7082 -1.7678 39 1 0.1388 -10.2144 -1.2364 40 1 -0.7796 -9.4635 0.0901 41 1 -0.3513 -4.6054 0.0072 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300009850725.mol2 42 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 22:01:56 Heat of formation + Delta-G solvation = -90.619618 kcal Electronic energy + Delta-G solvation = -27930.221722 eV Core-core repulsion = 23624.040065 eV Total energy + Delta-G solvation = -4306.181657 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.149 amu Computer time = 1.15 seconds Orbital eigenvalues (eV) -41.38640 -39.72127 -38.33339 -37.44707 -36.39585 -34.63435 -33.73304 -32.39415 -31.58188 -31.32684 -30.99963 -30.21857 -27.78054 -27.08257 -26.24392 -24.00037 -22.56508 -22.03337 -21.31744 -19.85988 -18.28362 -18.19528 -17.34463 -16.75344 -16.43855 -15.98625 -15.62362 -15.43862 -15.40565 -15.05026 -14.86881 -14.29533 -14.20836 -13.95680 -13.76248 -13.58044 -13.51141 -13.45930 -13.20992 -13.09328 -12.88962 -12.50343 -12.34117 -12.17122 -12.05748 -11.89910 -11.79608 -11.65570 -10.97640 -10.44129 -10.27893 -9.75235 -9.63922 -9.54883 -9.09691 -8.61323 -8.03558 -7.85213 -7.71383 -7.34162 -5.03491 -1.45818 0.83008 1.38855 2.08899 2.35801 3.19879 3.44704 3.59622 3.64502 3.66576 3.77804 3.88504 4.05478 4.10475 4.26797 4.37461 4.61923 4.72468 4.76766 4.87310 4.91485 4.97527 5.06895 5.09852 5.13136 5.17706 5.28906 5.35846 5.38192 5.43726 5.77579 5.84175 5.87079 6.10273 6.24870 6.31595 6.39917 6.47632 6.51480 6.67607 7.57835 7.80149 7.86956 7.97905 10.28941 10.70741 Molecular weight = 309.15amu Principal moments of inertia in cm(-1) A = 0.015037 B = 0.003731 C = 0.003350 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1861.617083 B = 7502.746682 C = 8356.821614 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.668 6.668 2 C 0.501 3.499 3 O -0.686 6.686 4 C -0.009 4.009 5 O -0.276 6.276 6 C 0.143 3.857 7 C -0.194 4.194 8 C -0.081 4.081 9 C -0.150 4.150 10 C -0.101 4.101 11 C 0.569 3.431 12 O -0.512 6.512 13 N -0.619 5.619 14 C 0.086 3.914 15 C -0.123 4.123 16 C -0.170 4.170 17 C 0.402 3.598 18 O -0.755 6.755 19 O -0.720 6.720 20 C -0.215 4.215 21 C 0.151 3.849 22 C -0.107 4.107 23 H 0.062 0.938 24 H 0.062 0.938 25 H 0.135 0.865 26 H 0.129 0.871 27 H 0.127 0.873 28 H 0.113 0.887 29 H 0.084 0.916 30 H 0.116 0.884 31 H 0.081 0.919 32 H 0.108 0.892 33 H 0.130 0.870 34 H 0.134 0.866 35 H 0.321 0.679 36 H 0.324 0.676 37 H 0.116 0.884 38 H 0.127 0.873 39 H 0.097 0.903 40 H 0.129 0.871 41 H 0.138 0.862 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.657 -28.500 -3.357 30.278 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 -0.582 6.582 2 C 0.334 3.666 3 O -0.603 6.603 4 C -0.086 4.086 5 O -0.187 6.187 6 C 0.095 3.905 7 C -0.213 4.213 8 C -0.099 4.099 9 C -0.169 4.169 10 C -0.104 4.104 11 C 0.358 3.642 12 O -0.386 6.386 13 N -0.353 5.353 14 C -0.036 4.036 15 C -0.161 4.161 16 C -0.206 4.206 17 C 0.378 3.622 18 O -0.586 6.586 19 O -0.550 6.550 20 C -0.253 4.253 21 C 0.027 3.973 22 C -0.126 4.126 23 H 0.080 0.920 24 H 0.080 0.920 25 H 0.152 0.848 26 H 0.147 0.853 27 H 0.144 0.856 28 H 0.131 0.869 29 H 0.102 0.898 30 H 0.134 0.866 31 H 0.099 0.901 32 H 0.126 0.874 33 H 0.148 0.852 34 H 0.152 0.848 35 H 0.155 0.845 36 H 0.158 0.842 37 H 0.135 0.865 38 H 0.145 0.855 39 H 0.115 0.885 40 H 0.147 0.853 41 H 0.156 0.844 Dipole moment (debyes) X Y Z Total from point charges 9.947 -28.328 -1.954 30.087 hybrid contribution -0.995 0.011 -1.276 1.618 sum 8.952 -28.317 -3.230 29.873 Atomic orbital electron populations 1.90689 1.17383 1.89815 1.60265 1.17892 0.86716 0.84789 0.77245 1.90719 1.74150 1.31742 1.63657 1.24623 0.94458 0.89326 1.00207 1.86426 1.35903 1.10606 1.85784 1.19309 0.91610 0.86940 0.92673 1.21616 0.94456 0.98949 1.06293 1.20820 0.99671 0.91459 0.97929 1.20989 0.91496 0.99111 1.05283 1.19318 0.93514 0.92143 1.05427 1.18598 0.83778 0.82043 0.79788 1.90847 1.31533 1.78330 1.37882 1.47863 1.27696 1.22209 1.37528 1.22657 0.87076 1.05821 0.88029 1.21770 0.94479 1.02276 0.97543 1.22230 0.90198 1.00486 1.07713 1.30424 0.57995 0.99511 0.74257 1.93446 1.51504 1.43220 1.70404 1.93471 1.48889 1.42009 1.70665 1.22802 1.02840 1.09426 0.90182 1.21438 0.87451 0.89253 0.99197 1.20379 1.00606 0.88713 1.02937 0.91985 0.91996 0.84756 0.85302 0.85559 0.86899 0.89791 0.86562 0.90087 0.87373 0.85198 0.84811 0.84536 0.84181 0.86540 0.85474 0.88498 0.85279 0.84381 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -24.31 17.40 -26.63 -0.46 -24.77 16 2 C 0.50 16.46 8.13 36.01 0.29 16.75 16 3 O -0.69 -24.21 18.00 -20.22 -0.36 -24.58 16 4 C -0.01 -0.22 5.30 36.01 0.19 -0.03 16 5 O -0.28 -6.61 9.67 -39.29 -0.38 -6.99 16 6 C 0.14 2.59 6.68 -39.27 -0.26 2.33 16 7 C -0.19 -2.81 9.03 -39.35 -0.36 -3.16 16 8 C -0.08 -0.84 10.03 -39.66 -0.40 -1.23 16 9 C -0.15 -1.38 7.38 -39.17 -0.29 -1.67 16 10 C -0.10 -1.21 4.88 -104.99 -0.51 -1.72 16 11 C 0.57 6.12 7.18 -12.33 -0.09 6.03 16 12 O -0.51 -7.38 16.44 5.31 0.09 -7.30 16 13 N -0.62 -3.60 2.23 -173.28 -0.39 -3.99 16 14 C 0.09 0.25 4.73 -2.94 -0.01 0.24 16 15 C -0.12 -0.18 5.71 -27.30 -0.16 -0.34 16 16 C -0.17 -0.98 4.61 -28.02 -0.13 -1.11 16 17 C 0.40 2.82 4.83 -29.79 -0.14 2.68 16 18 O -0.76 -13.41 17.78 -57.73 -1.03 -14.44 16 19 O -0.72 -13.10 16.84 -57.73 -0.97 -14.07 16 20 C -0.21 -1.37 5.75 -28.28 -0.16 -1.53 16 21 C 0.15 0.58 5.46 -3.78 -0.02 0.56 16 22 C -0.11 -1.72 9.66 -39.02 -0.38 -2.10 16 23 H 0.06 1.37 7.66 -51.93 -0.40 0.98 16 24 H 0.06 1.36 7.66 -51.93 -0.40 0.96 16 25 H 0.13 1.90 6.28 -52.48 -0.33 1.57 16 26 H 0.13 0.93 8.06 -52.49 -0.42 0.51 16 27 H 0.13 0.71 6.75 -52.49 -0.35 0.35 16 28 H 0.11 0.51 4.84 -51.93 -0.25 0.26 16 29 H 0.08 0.05 7.90 -51.93 -0.41 -0.36 16 30 H 0.12 0.03 8.14 -51.93 -0.42 -0.39 16 31 H 0.08 -0.08 7.31 -51.93 -0.38 -0.46 16 32 H 0.11 0.89 7.48 -51.93 -0.39 0.50 16 33 H 0.13 0.92 7.91 -51.93 -0.41 0.51 16 34 H 0.13 0.41 7.36 -51.93 -0.38 0.03 16 35 H 0.32 5.24 8.90 45.56 0.41 5.65 16 36 H 0.32 5.42 8.90 45.56 0.41 5.82 16 37 H 0.12 1.12 8.14 -51.93 -0.42 0.70 16 38 H 0.13 0.78 8.14 -51.93 -0.42 0.35 16 39 H 0.10 -0.01 8.07 -51.93 -0.42 -0.43 16 40 H 0.13 0.61 7.25 -51.93 -0.38 0.23 16 41 H 0.14 2.38 8.06 -52.48 -0.42 1.96 16 LS Contribution 342.51 15.07 5.16 5.16 Total: -1.00 -49.97 342.51 -6.57 -56.54 By element: Atomic # 1 Polarization: 24.53 SS G_CDS: -5.80 Total: 18.73 kcal Atomic # 6 Polarization: 18.12 SS G_CDS: -2.42 Total: 15.70 kcal Atomic # 7 Polarization: -3.60 SS G_CDS: -0.39 Total: -3.99 kcal Atomic # 8 Polarization: -89.02 SS G_CDS: -3.12 Total: -92.14 kcal Total LS contribution 5.16 Total: 5.16 kcal Total: -49.97 -6.57 -56.54 kcal The number of atoms in the molecule is 41 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. REAL300009850725.mol2 42 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 -34.079 kcal (2) G-P(sol) polarization free energy of solvation -49.973 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -84.052 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.567 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -56.541 kcal (6) G-S(sol) free energy of system = (1) + (5) -90.620 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.15 seconds