Wall clock time and date at job start Mon Jan 13 2020 21:57:56 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 * 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 1.21922 * 1 3 3 O 1.21928 * 120.00055 * 2 1 4 4 C 1.50697 * 119.99896 * 179.97438 * 2 1 3 5 5 H 1.09003 * 112.90919 * 111.74908 * 4 2 1 6 6 C 1.53777 * 113.61556 * 340.49861 * 4 2 1 7 7 C 1.53789 * 87.08253 * 220.01770 * 6 4 2 8 8 C 1.53785 * 87.07964 * 25.43128 * 7 6 4 9 9 H 1.08995 * 113.61439 * 220.01890 * 8 7 6 10 10 C 1.50696 * 113.61425 * 89.11646 * 8 7 6 11 11 O 1.21291 * 120.00111 * 262.50496 * 10 8 7 12 12 N 1.34770 * 120.00354 * 82.50306 * 10 8 7 13 13 C 1.39672 * 120.00348 * 175.47955 * 12 10 8 14 14 C 1.37851 * 119.64915 * 215.23903 * 13 12 10 15 15 C 1.40278 * 119.56770 * 179.97438 * 14 13 12 16 16 C 1.40773 * 120.97549 * 180.02562 * 15 14 13 17 17 C 1.35728 * 119.99535 * 179.97438 * 16 15 14 18 18 C 1.40472 * 120.84543 * 0.02562 * 17 16 15 19 Xx 1.56997 * 119.71712 * 179.97438 * 18 17 16 20 19 O 1.42001 * 119.99988 * 359.97438 * 19 18 17 21 20 O 1.42005 * 119.99861 * 180.02562 * 19 18 17 22 21 C 1.38433 * 120.55953 * 359.95483 * 18 17 16 23 22 C 1.40181 * 119.50400 * 0.04300 * 22 18 17 24 23 C 1.40756 * 120.98570 * 180.02562 * 23 22 18 25 24 C 1.35866 * 119.90226 * 179.74907 * 24 23 22 26 25 H 1.08999 * 113.61349 * 334.56347 * 6 4 2 27 26 H 1.08999 * 113.61438 * 105.38862 * 6 4 2 28 27 H 1.08999 * 113.61525 * 139.97851 * 7 6 4 29 28 H 1.09002 * 113.61676 * 270.88377 * 7 6 4 30 29 H 0.97011 * 120.00000 * 355.47953 * 12 10 8 31 30 H 1.08002 * 120.21645 * 359.95072 * 14 13 12 32 31 H 1.07997 * 120.00147 * 359.95386 * 16 15 14 33 32 H 1.07993 * 119.57261 * 179.97438 * 17 16 15 34 33 H 0.96703 * 113.99227 * 180.02562 * 20 19 18 35 34 H 0.96696 * 113.99732 * 179.97438 * 21 19 18 36 35 H 1.08001 * 120.24758 * 180.02562 * 22 18 17 37 36 H 1.07995 * 120.05028 * 359.95556 * 24 23 22 38 37 H 1.07993 * 119.55918 * 180.22264 * 25 24 23 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 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 1 2.5070 -1.4870 -0.9319 6 6 1.1305 -2.5024 0.4715 7 6 2.3824 -2.9876 1.2214 8 6 2.8348 -1.5182 1.2561 9 1 3.9023 -1.3857 1.0805 10 6 2.3407 -0.7628 2.4629 11 8 1.3487 -0.0698 2.3803 12 7 3.0010 -0.8573 3.6339 13 6 2.5997 -0.0850 4.7263 14 6 3.5470 0.4057 5.5994 15 6 3.1421 1.1816 6.6956 16 6 4.0843 1.6979 7.6053 17 6 3.6705 2.4468 8.6589 18 6 2.3066 2.7171 8.8589 19 8 2.8280 4.0943 10.9901 20 8 0.4801 3.8624 10.2952 21 6 1.3554 2.2242 7.9822 22 6 1.7617 1.4486 6.8874 23 6 0.8212 0.9322 5.9764 24 6 1.2397 0.1873 4.9200 25 1 0.3072 -2.2252 1.1299 26 1 0.8210 -3.1638 -0.3378 27 1 2.1681 -3.4019 2.2066 28 1 3.0287 -3.6294 0.6227 29 1 3.7551 -1.4617 3.7182 30 1 4.5941 0.1937 5.4406 31 1 5.1363 1.4979 7.4649 32 1 4.3991 2.8391 9.3528 33 1 2.4562 4.6167 11.7140 34 1 0.3014 4.4038 11.0762 35 1 0.3082 2.4355 8.1405 36 1 -0.2313 1.1307 6.1149 37 1 0.5137 -0.2031 4.2224 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300009850713.mol2 38 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 21:57:56 Heat of formation + Delta-G solvation = -19.100690 kcal Electronic energy + Delta-G solvation = -25564.311521 eV Core-core repulsion = 21506.310166 eV Total energy + Delta-G solvation = -4058.001355 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 301.118 amu Computer time = 0.92 seconds Orbital eigenvalues (eV) -42.34269 -41.54069 -39.65443 -38.03086 -37.39692 -35.57369 -34.58177 -33.98131 -33.16245 -32.59316 -31.37133 -30.12395 -27.45537 -27.26954 -24.89854 -24.18050 -23.45132 -22.49084 -21.00593 -20.11285 -19.20164 -18.21365 -17.78397 -17.57890 -16.71489 -16.56850 -16.34471 -15.87774 -15.84761 -15.73873 -15.44390 -15.19763 -15.15908 -14.80043 -14.74132 -14.47770 -14.35148 -13.93477 -13.74825 -13.45224 -13.11470 -12.75473 -12.37725 -12.31687 -11.74255 -11.59714 -11.34874 -11.23998 -11.22323 -11.16376 -10.72944 -10.21230 -10.07552 -9.96760 -9.80976 -9.21319 -9.08436 -6.59764 -2.89465 -1.12211 -0.66441 0.50157 1.23279 1.62561 1.92828 2.62244 2.85822 3.08369 3.18394 3.26190 3.40242 3.56923 3.62159 3.66663 3.79389 3.97727 4.00761 4.02104 4.19772 4.30166 4.40189 4.44584 4.58854 4.67195 4.72071 4.77075 4.81070 4.84962 4.92976 4.97584 5.07168 5.09675 5.13658 5.23289 5.27073 5.54187 5.66652 6.39720 6.40709 6.59426 7.18963 8.41991 8.67926 Molecular weight = 301.12amu Principal moments of inertia in cm(-1) A = 0.027436 B = 0.003335 C = 0.003178 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1020.307218 B = 8393.297748 C = 8808.831051 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.746 6.746 2 C 0.499 3.501 3 O -0.756 6.756 4 C -0.179 4.179 5 H 0.109 0.891 6 C -0.126 4.126 7 C -0.084 4.084 8 C -0.113 4.113 9 H 0.135 0.865 10 C 0.513 3.487 11 O -0.524 6.524 12 N -0.656 5.656 13 C 0.170 3.830 14 C -0.114 4.114 15 C -0.033 4.033 16 C -0.007 4.007 17 C -0.116 4.116 18 C 0.322 3.678 19 O -0.728 6.728 20 O -0.758 6.758 21 C -0.079 4.079 22 C -0.037 4.037 23 C -0.080 4.080 24 C -0.119 4.119 25 H 0.043 0.957 26 H 0.076 0.924 27 H 0.092 0.908 28 H 0.135 0.865 29 H 0.437 0.563 30 H 0.196 0.804 31 H 0.232 0.768 32 H 0.188 0.812 33 H 0.334 0.666 34 H 0.331 0.669 35 H 0.173 0.827 36 H 0.151 0.849 37 H 0.117 0.883 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.592 -11.584 13.672 23.754 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 -0.664 6.664 2 C 0.340 3.660 3 O -0.676 6.676 4 C -0.199 4.199 5 H 0.127 0.873 6 C -0.163 4.163 7 C -0.121 4.121 8 C -0.134 4.134 9 H 0.153 0.847 10 C 0.302 3.698 11 O -0.398 6.398 12 N -0.304 5.304 13 C 0.074 3.926 14 C -0.134 4.134 15 C -0.034 4.034 16 C -0.024 4.024 17 C -0.133 4.133 18 C 0.316 3.684 19 O -0.560 6.560 20 O -0.589 6.589 21 C -0.097 4.097 22 C -0.037 4.037 23 C -0.098 4.098 24 C -0.139 4.139 25 H 0.062 0.938 26 H 0.095 0.905 27 H 0.110 0.890 28 H 0.153 0.847 29 H 0.278 0.722 30 H 0.213 0.787 31 H 0.249 0.751 32 H 0.205 0.795 33 H 0.169 0.831 34 H 0.165 0.835 35 H 0.190 0.810 36 H 0.168 0.832 37 H 0.135 0.865 Dipole moment (debyes) X Y Z Total from point charges 15.115 -11.650 12.288 22.698 hybrid contribution -1.543 1.711 1.536 2.769 sum 13.572 -9.939 13.825 21.774 Atomic orbital electron populations 1.90498 1.20768 1.91450 1.63702 1.18635 0.85813 0.87969 0.73550 1.90502 1.74530 1.37831 1.64700 1.23444 0.99370 0.98399 0.98714 0.87312 1.22692 0.97374 0.95870 1.00386 1.22836 0.95650 0.91487 1.02169 1.22293 1.01875 0.98383 0.90870 0.84716 1.20976 0.83021 0.81020 0.84824 1.90883 1.26462 1.39011 1.83404 1.43287 1.35564 1.43345 1.08183 1.18133 0.92753 0.93417 0.88328 1.21235 1.00930 0.97628 0.93640 1.18349 0.91426 0.97386 0.96249 1.21577 1.02338 0.91561 0.86875 1.21430 0.90693 1.00591 1.00583 1.28636 0.90220 0.87408 0.62136 1.93450 1.36636 1.76329 1.49545 1.93473 1.43034 1.75570 1.46852 1.21750 1.03292 0.95066 0.89558 1.17591 0.94422 0.99046 0.92674 1.20973 1.00485 0.95941 0.92396 1.21189 0.96246 0.99444 0.96990 0.93803 0.90509 0.88992 0.84735 0.72231 0.78667 0.75135 0.79470 0.83076 0.83485 0.81010 0.83169 0.86479 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 -0.75 -56.69 16.89 24.10 0.41 -56.28 16 2 C 0.50 33.69 4.68 71.23 0.33 34.02 16 3 O -0.76 -56.54 17.55 24.67 0.43 -56.11 16 4 C -0.18 -8.30 4.17 -11.01 -0.05 -8.34 16 5 H 0.11 4.51 8.14 -2.39 -0.02 4.49 16 6 C -0.13 -4.83 6.95 31.12 0.22 -4.61 16 7 C -0.08 -1.98 7.66 31.12 0.24 -1.74 16 8 C -0.11 -3.69 4.26 -11.01 -0.05 -3.73 16 9 H 0.14 3.31 8.14 -2.39 -0.02 3.29 16 10 C 0.51 18.99 6.75 87.66 0.59 19.59 16 11 O -0.52 -27.50 10.54 22.79 0.24 -27.26 16 12 N -0.66 -14.77 5.31 -303.57 -1.61 -16.39 16 13 C 0.17 3.82 6.28 38.24 0.24 4.06 16 14 C -0.11 -1.42 9.69 22.67 0.22 -1.20 16 15 C -0.03 -0.43 5.74 -21.26 -0.12 -0.56 16 16 C -0.01 -0.04 9.73 22.31 0.22 0.17 16 17 C -0.12 -1.51 9.65 22.23 0.21 -1.29 16 18 C 0.32 7.35 9.78 22.86 0.22 7.57 16 19 O -0.73 -26.54 17.20 -127.47 -2.19 -28.73 16 20 O -0.76 -30.27 17.19 -127.47 -2.19 -32.46 16 21 C -0.08 -1.66 9.49 22.79 0.22 -1.45 16 22 C -0.04 -0.70 5.74 -21.28 -0.12 -0.82 16 23 C -0.08 -1.86 9.74 22.33 0.22 -1.64 16 24 C -0.12 -3.41 8.59 22.16 0.19 -3.22 16 25 H 0.04 2.05 7.69 -2.39 -0.02 2.03 16 26 H 0.08 2.61 8.14 -2.39 -0.02 2.59 16 27 H 0.09 1.71 8.09 -2.39 -0.02 1.69 16 28 H 0.13 2.04 8.14 -2.39 -0.02 2.02 16 29 H 0.44 4.87 8.82 -92.70 -0.82 4.06 16 30 H 0.20 0.49 8.06 -2.91 -0.02 0.47 16 31 H 0.23 -1.07 8.06 -2.91 -0.02 -1.10 16 32 H 0.19 2.14 7.73 -2.91 -0.02 2.12 16 33 H 0.33 10.74 8.90 -74.06 -0.66 10.08 16 34 H 0.33 11.56 8.90 -74.06 -0.66 10.90 16 35 H 0.17 3.87 7.73 -2.91 -0.02 3.85 16 36 H 0.15 3.16 8.06 -2.91 -0.02 3.14 16 37 H 0.12 4.37 6.17 -2.91 -0.02 4.35 16 Total: -1.00 -121.95 324.39 -4.52 -126.46 By element: Atomic # 1 Polarization: 56.36 SS G_CDS: -2.38 Total: 53.97 kcal Atomic # 6 Polarization: 34.02 SS G_CDS: 2.78 Total: 36.80 kcal Atomic # 7 Polarization: -14.77 SS G_CDS: -1.61 Total: -16.39 kcal Atomic # 8 Polarization: -197.54 SS G_CDS: -3.30 Total: -200.85 kcal Total: -121.95 -4.52 -126.46 kcal The number of atoms in the molecule is 37 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. REAL300009850713.mol2 38 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 107.363 kcal (2) G-P(sol) polarization free energy of solvation -121.945 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -14.582 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.519 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -126.464 kcal (6) G-S(sol) free energy of system = (1) + (5) -19.101 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.92 seconds