Wall clock time and date at job start Mon Jan 13 2020 14:43:57 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21285 * 1 3 3 C 1.50696 * 119.99652 * 2 1 4 4 C 1.53000 * 109.47349 * 0.02562 * 3 2 1 5 5 O 1.42660 * 109.46519 * 294.87120 * 4 3 2 6 Xx 1.42105 * 108.79277 * 239.78670 * 5 4 3 7 6 O 1.42004 * 126.47874 * 180.26042 * 6 5 4 8 7 C 1.57024 * 107.04627 * 0.37888 * 6 5 4 9 8 C 1.39053 * 132.98154 * 179.91183 * 8 6 5 10 9 C 1.38102 * 119.70996 * 179.67915 * 9 8 6 11 10 C 1.38356 * 120.06183 * 0.02562 * 10 9 8 12 11 C 1.38413 * 120.37760 * 359.95568 * 11 10 9 13 12 C 1.37933 * 120.07221 * 0.04526 * 12 11 10 14 13 N 1.34777 * 119.99970 * 180.02562 * 2 1 3 15 14 C 1.47155 * 120.98118 * 175.25873 * 14 2 1 16 15 C 1.53289 * 108.38559 * 230.51323 * 15 14 2 17 16 O 1.42969 * 109.22161 * 307.69757 * 16 15 14 18 17 C 1.42958 * 114.16660 * 62.58051 * 17 16 15 19 18 C 1.47149 * 120.98289 * 354.97676 * 14 2 1 20 19 C 1.50704 * 109.68201 * 9.76534 * 19 14 2 21 20 N 1.32106 * 126.53512 * 248.22259 * 20 19 14 22 21 N 1.28935 * 107.64460 * 179.87054 * 21 20 19 23 22 N 1.28790 * 108.89071 * 0.40067 * 22 21 20 24 23 N 1.28943 * 108.89302 * 359.74502 * 23 22 21 25 24 H 1.09004 * 109.47040 * 239.99924 * 3 2 1 26 25 H 1.09006 * 109.47189 * 120.00343 * 3 2 1 27 26 H 1.08993 * 109.50004 * 54.92588 * 4 3 2 28 27 H 0.96701 * 114.00007 * 0.13679 * 7 6 5 29 28 H 1.08000 * 120.14338 * 359.70190 * 9 8 6 30 29 H 1.08004 * 119.97164 * 179.97438 * 10 9 8 31 30 H 1.07997 * 119.81454 * 179.97438 * 11 10 9 32 31 H 1.07994 * 119.96191 * 179.97438 * 12 11 10 33 32 H 1.09000 * 109.67669 * 350.23668 * 15 14 2 34 33 H 1.08995 * 109.68160 * 110.78646 * 15 14 2 35 34 H 1.08999 * 109.51278 * 67.61907 * 16 15 14 36 35 H 1.08997 * 109.51429 * 187.77806 * 16 15 14 37 36 H 1.09000 * 109.51380 * 57.34589 * 18 17 16 38 37 H 1.09001 * 109.51488 * 177.44468 * 18 17 16 39 38 H 1.08998 * 109.68061 * 249.21233 * 19 14 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 1.2129 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 6 0.9720 2.4680 0.0006 5 8 0.2326 2.4620 -1.2194 6 8 -0.1039 4.0839 -3.1407 7 6 1.4353 4.5359 -1.0054 8 6 1.9999 5.7982 -1.1516 9 6 2.8432 6.2883 -0.1739 10 6 3.1242 5.5249 0.9453 11 6 2.5636 4.2682 1.0942 12 6 1.7200 3.7683 0.1242 13 7 1.8867 -1.1672 -0.0005 14 6 3.3543 -1.1945 -0.1048 15 6 3.7417 -2.1735 -1.2190 16 8 3.0982 -3.4289 -0.9872 17 6 1.6702 -3.3696 -1.0206 18 6 1.1771 -2.4516 0.1094 19 6 -0.3064 -2.2254 -0.0292 20 7 -1.2158 -2.3702 0.9180 21 7 -2.3631 -2.0810 0.4057 22 7 -2.1999 -1.7686 -0.8330 23 7 -0.9460 -1.8500 -1.1224 24 1 2.5929 1.3629 -0.8900 25 1 2.5930 1.3629 0.8900 26 1 0.2872 2.3607 0.8417 27 1 -0.6882 3.4220 -3.5354 28 1 1.7797 6.3928 -2.0258 29 1 3.2844 7.2680 -0.2833 30 1 3.7845 5.9120 1.7073 31 1 2.7878 3.6780 1.9704 32 1 3.7237 -0.1980 -0.3469 33 1 3.7834 -1.5260 0.8407 34 1 3.4237 -1.7736 -2.1818 35 1 4.8227 -2.3134 -1.2211 36 1 1.3447 -2.9742 -1.9827 37 1 1.2609 -4.3702 -0.8810 38 1 1.3908 -2.9075 1.0761 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=WATER REAL300019849706.mol2 39 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 14:43:57 Heat of formation + Delta-G solvation = 113.864298 kcal Electronic energy + Delta-G solvation = -29236.830382 eV Core-core repulsion = 24930.498131 eV Total energy + Delta-G solvation = -4306.332251 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 317.131 amu Computer time = 9.44 seconds Orbital eigenvalues (eV) -43.19466 -41.44031 -40.87714 -39.34378 -36.86950 -35.82853 -33.90863 -32.80827 -32.65301 -32.62613 -31.82757 -31.00859 -30.50771 -28.55466 -25.93734 -25.20052 -23.71855 -23.29958 -22.62709 -22.33593 -21.56812 -19.93154 -18.55526 -17.66565 -17.50512 -17.23237 -16.86920 -16.57176 -16.38626 -16.20744 -16.06296 -15.78936 -15.52307 -15.36094 -15.12634 -15.03803 -14.51909 -14.29660 -14.21672 -13.98387 -13.70487 -13.55815 -13.08430 -12.86520 -12.56047 -12.45872 -12.20876 -11.87249 -11.28420 -11.24704 -11.18552 -11.05690 -10.95335 -10.69410 -10.49293 -10.36901 -10.35230 -9.88522 -9.56045 -9.21833 -6.88698 -2.83682 -0.60311 -0.32977 1.70436 1.76854 2.08161 2.39245 2.59508 2.69918 2.75957 2.83390 3.35863 3.41848 3.64980 3.71455 3.73130 3.80542 3.88050 3.90650 3.99502 4.07197 4.18612 4.20587 4.25649 4.33920 4.46910 4.53291 4.62281 4.64237 4.72248 4.82344 4.90650 4.91171 4.98881 5.30142 5.34717 5.40454 5.55867 5.90071 5.96449 6.15619 6.35343 6.46520 6.56228 7.38488 9.25069 Molecular weight = 317.13amu Principal moments of inertia in cm(-1) A = 0.014492 B = 0.004695 C = 0.004064 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1931.664202 B = 5962.325795 C = 6888.429103 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.545 6.545 2 C 0.487 3.513 3 C -0.133 4.133 4 C 0.111 3.889 5 O -0.458 6.458 6 O -0.784 6.784 7 C 0.256 3.744 8 C -0.116 4.116 9 C -0.042 4.042 10 C -0.062 4.062 11 C -0.061 4.061 12 C -0.076 4.076 13 N -0.619 5.619 14 C 0.072 3.928 15 C 0.037 3.963 16 O -0.379 6.379 17 C 0.080 3.920 18 C 0.227 3.773 19 C 0.099 3.901 20 N -0.413 5.413 21 N -0.230 5.230 22 N -0.227 5.227 23 N -0.382 5.382 24 H 0.110 0.890 25 H 0.154 0.846 26 H 0.075 0.925 27 H 0.322 0.678 28 H 0.180 0.820 29 H 0.223 0.777 30 H 0.220 0.780 31 H 0.206 0.794 32 H 0.127 0.873 33 H 0.106 0.894 34 H 0.042 0.958 35 H 0.155 0.845 36 H 0.039 0.961 37 H 0.104 0.896 38 H 0.094 0.906 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 30.685 19.892 8.577 37.562 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 -0.418 6.418 2 C 0.275 3.725 3 C -0.173 4.173 4 C 0.047 3.953 5 O -0.405 6.405 6 O -0.613 6.613 7 C 0.248 3.752 8 C -0.133 4.133 9 C -0.058 4.058 10 C -0.079 4.079 11 C -0.078 4.078 12 C -0.077 4.077 13 N -0.356 5.356 14 C -0.048 4.048 15 C -0.040 4.040 16 O -0.297 6.297 17 C 0.001 3.999 18 C 0.120 3.880 19 C -0.184 4.184 20 N -0.278 5.278 21 N -0.222 5.222 22 N -0.219 5.219 23 N -0.247 5.247 24 H 0.128 0.872 25 H 0.172 0.828 26 H 0.092 0.908 27 H 0.154 0.846 28 H 0.197 0.803 29 H 0.240 0.760 30 H 0.236 0.764 31 H 0.223 0.777 32 H 0.145 0.855 33 H 0.124 0.876 34 H 0.060 0.940 35 H 0.172 0.828 36 H 0.057 0.943 37 H 0.122 0.878 38 H 0.112 0.888 Dipole moment (debyes) X Y Z Total from point charges 29.377 20.417 8.611 36.797 hybrid contribution -1.898 -1.247 -1.490 2.716 sum 27.479 19.169 7.121 34.253 Atomic orbital electron populations 1.90954 1.16719 1.86409 1.47732 1.21478 0.88194 0.86679 0.76104 1.22291 0.98584 0.89319 1.07093 1.20375 0.92750 0.90103 0.92035 1.95194 1.60464 1.54528 1.30335 1.93316 1.69722 1.43299 1.54933 1.30113 0.82486 0.92148 0.70404 1.22357 0.96291 0.90391 1.04257 1.22134 0.92591 1.02507 0.88591 1.22381 0.96520 0.90752 0.98227 1.21746 0.91932 0.97699 0.96386 1.22252 0.99628 0.94585 0.91250 1.48351 1.08556 1.04127 1.74602 1.22850 0.77010 1.03401 1.01579 1.23354 1.00256 0.83675 0.96725 1.87917 1.17010 1.32014 1.92711 1.22663 0.81541 0.99690 0.96013 1.19630 0.82916 0.85379 1.00103 1.25042 0.97823 1.06337 0.89183 1.74350 0.97098 1.25473 1.30928 1.77699 1.19360 1.20574 1.04539 1.77742 1.11635 1.22216 1.10326 1.74372 1.00123 1.20750 1.29489 0.87189 0.82809 0.90827 0.84606 0.80318 0.76015 0.76374 0.77710 0.85525 0.87620 0.93990 0.82797 0.94280 0.87763 0.88803 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 139. 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 -0.54 -33.61 11.21 10.67 0.12 -33.49 16 2 C 0.49 21.73 7.51 87.66 0.66 22.39 16 3 C -0.13 -3.85 3.84 29.85 0.11 -3.73 16 4 C 0.11 3.94 3.12 29.79 0.09 4.03 16 5 O -0.46 -24.44 13.93 -121.95 -1.70 -26.14 16 6 O -0.78 -42.91 18.54 -128.58 -2.38 -45.30 16 7 C 0.26 6.28 10.28 22.77 0.23 6.51 16 8 C -0.12 -1.20 10.09 22.43 0.23 -0.97 16 9 C -0.04 0.11 10.04 22.27 0.22 0.34 16 10 C -0.06 0.31 10.04 22.34 0.22 0.54 16 11 C -0.06 -0.19 10.04 22.24 0.22 0.04 16 12 C -0.08 -1.45 5.56 -19.69 -0.11 -1.56 16 13 N -0.62 -23.58 3.01 -796.90 -2.40 -25.98 16 14 C 0.07 1.56 6.52 86.35 0.56 2.12 16 15 C 0.04 0.82 6.98 72.08 0.50 1.32 16 16 O -0.38 -11.73 10.74 -148.98 -1.60 -13.33 16 17 C 0.08 3.21 6.28 72.22 0.45 3.66 16 18 C 0.23 10.43 3.64 44.36 0.16 10.59 16 19 C 0.10 6.15 4.44 138.59 0.62 6.76 16 20 N -0.41 -28.32 12.40 -51.29 -0.64 -28.95 16 21 N -0.23 -17.01 13.47 37.02 0.50 -16.51 16 22 N -0.23 -17.09 13.45 37.02 0.50 -16.59 16 23 N -0.38 -26.76 10.67 -51.29 -0.55 -27.31 16 24 H 0.11 2.81 7.46 -2.38 -0.02 2.79 16 25 H 0.15 2.34 8.14 -2.38 -0.02 2.32 16 26 H 0.08 3.01 7.95 -2.39 -0.02 2.99 16 27 H 0.32 17.96 9.30 -74.06 -0.69 17.27 16 28 H 0.18 1.73 8.06 -2.91 -0.02 1.70 16 29 H 0.22 -2.72 8.06 -2.91 -0.02 -2.74 16 30 H 0.22 -3.26 8.06 -2.91 -0.02 -3.28 16 31 H 0.21 -0.76 8.06 -2.91 -0.02 -0.78 16 32 H 0.13 1.74 6.07 -2.39 -0.01 1.72 16 33 H 0.11 1.70 8.14 -2.39 -0.02 1.68 16 34 H 0.04 1.08 8.14 -2.39 -0.02 1.06 16 35 H 0.15 1.89 8.14 -2.39 -0.02 1.87 16 36 H 0.04 1.79 8.00 -2.39 -0.02 1.77 16 37 H 0.10 4.07 8.14 -2.39 -0.02 4.05 16 38 H 0.09 4.06 8.14 -2.39 -0.02 4.04 16 Total: -1.00 -140.18 325.67 -4.94 -145.11 By element: Atomic # 1 Polarization: 37.43 SS G_CDS: -0.97 Total: 36.46 kcal Atomic # 6 Polarization: 47.85 SS G_CDS: 4.18 Total: 52.04 kcal Atomic # 7 Polarization: -112.76 SS G_CDS: -2.59 Total: -115.35 kcal Atomic # 8 Polarization: -112.70 SS G_CDS: -5.56 Total: -118.26 kcal Total: -140.18 -4.94 -145.11 kcal The number of atoms in the molecule is 38 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. REAL300019849706.mol2 39 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 258.979 kcal (2) G-P(sol) polarization free energy of solvation -140.177 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 118.802 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.937 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -145.114 kcal (6) G-S(sol) free energy of system = (1) + (5) 113.864 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.44 seconds