Wall clock time and date at job start Mon Jan 13 2020 21:48:46 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 1.21918 * 1 3 3 O 1.21925 * 119.99709 * 2 1 4 4 C 1.50698 * 120.00141 * 180.02562 * 2 1 3 5 5 C 1.50703 * 110.27514 * 119.29304 * 4 2 1 6 6 O 1.21288 * 119.99796 * 95.70134 * 5 4 2 7 7 N 1.34771 * 120.00317 * 275.70022 * 5 4 2 8 8 C 1.39674 * 120.00251 * 184.55435 * 7 5 4 9 9 C 1.37837 * 119.65237 * 145.03209 * 8 7 5 10 10 C 1.40285 * 119.56536 * 180.18626 * 9 8 7 11 11 C 1.40770 * 120.96408 * 179.83567 * 10 9 8 12 12 C 1.35727 * 119.99668 * 179.74403 * 11 10 9 13 13 C 1.40464 * 120.83983 * 359.97438 * 12 11 10 14 Xx 1.57000 * 119.71973 * 180.02562 * 13 12 11 15 14 O 1.41999 * 120.00283 * 179.97438 * 14 13 12 16 15 O 1.42002 * 119.99413 * 359.97438 * 14 13 12 17 16 C 1.38433 * 120.56553 * 359.97438 * 13 12 11 18 17 C 1.40175 * 119.50412 * 0.02562 * 17 13 12 19 18 C 1.40761 * 121.00259 * 180.02562 * 18 17 13 20 19 C 1.35865 * 119.90760 * 179.97438 * 19 18 17 21 20 C 1.54943 * 110.30683 * 241.38638 * 4 2 1 22 21 C 1.55569 * 100.82526 * 155.40696 * 21 4 2 23 22 C 1.54385 * 102.27408 * 325.88238 * 22 21 4 24 23 O 1.43239 * 107.58934 * 21.35782 * 23 22 21 25 24 H 0.97003 * 119.99944 * 4.55091 * 7 5 4 26 25 H 1.08003 * 120.21848 * 359.74295 * 9 8 7 27 26 H 1.08002 * 119.99867 * 359.71170 * 11 10 9 28 27 H 1.07997 * 119.57685 * 179.97438 * 12 11 10 29 28 H 0.96699 * 113.99760 * 180.02562 * 15 14 13 30 29 H 0.96711 * 113.99555 * 180.02562 * 16 14 13 31 30 H 1.08001 * 120.24910 * 179.97438 * 17 13 12 32 31 H 1.08001 * 120.04523 * 359.95673 * 19 18 17 33 32 H 1.07998 * 119.55786 * 179.97438 * 20 19 18 34 33 H 1.09003 * 111.12424 * 273.37376 * 21 4 2 35 34 H 1.08999 * 111.12958 * 37.54313 * 21 4 2 36 35 H 1.08999 * 110.84092 * 207.68588 * 22 21 4 37 36 H 1.08998 * 111.01348 * 84.15304 * 22 21 4 38 37 H 1.09001 * 109.83149 * 261.84239 * 23 22 21 39 38 H 1.08998 * 109.90812 * 140.91173 * 23 22 21 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 1.9727 -1.3051 -0.0006 5 6 2.8328 -1.4109 -1.2335 6 8 4.0020 -1.0916 -1.1865 7 7 2.3030 -1.8604 -2.3883 8 6 3.1204 -2.0489 -3.5051 9 6 2.8619 -3.0892 -4.3716 10 6 3.6864 -3.2791 -5.4906 11 6 3.4514 -4.3340 -6.3927 12 6 4.2584 -4.4964 -7.4718 13 6 5.3326 -3.6221 -7.7058 14 8 7.3364 -2.9536 -9.2054 15 8 5.9907 -4.9065 -9.8570 16 6 5.5895 -2.5745 -6.8381 17 6 4.7681 -2.3890 -5.7175 18 6 5.0002 -1.3340 -4.8150 19 6 4.1897 -1.1746 -3.7363 20 6 2.8442 -1.4233 1.2750 21 6 2.9767 -2.9686 1.3961 22 6 1.6104 -3.4575 0.8692 23 8 1.0567 -2.4097 0.0646 24 1 1.3539 -2.0532 -2.4439 25 1 2.0344 -3.7580 -4.1864 26 1 2.6293 -5.0142 -6.2257 27 1 4.0722 -5.3082 -8.1593 28 1 7.8422 -3.1635 -10.0024 29 1 6.6077 -4.9563 -10.6001 30 1 6.4171 -1.9056 -7.0227 31 1 5.8216 -0.6524 -4.9798 32 1 4.3732 -0.3635 -3.0473 33 1 3.8174 -0.9540 1.1308 34 1 2.3322 -1.0038 2.1410 35 1 3.1204 -3.2653 2.4351 36 1 3.7889 -3.3414 0.7721 37 1 0.9460 -3.6711 1.7065 38 1 1.7449 -4.3552 0.2658 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 REAL300009850689.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 21:48:46 Heat of formation + Delta-G solvation = -83.713736 kcal Electronic energy + Delta-G solvation = -28028.315304 eV Core-core repulsion = 23648.829925 eV Total energy + Delta-G solvation = -4379.485379 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 317.117 amu Computer time = 1.02 seconds Orbital eigenvalues (eV) -42.43979 -41.63178 -39.97648 -38.94434 -37.93285 -35.67358 -35.10458 -34.01835 -33.14635 -33.02232 -32.57607 -31.54299 -30.97245 -29.64201 -25.61972 -24.90464 -23.97320 -23.45773 -22.67274 -22.38328 -20.53217 -19.27928 -19.07850 -18.11258 -17.67362 -17.49943 -16.90873 -16.47852 -16.35236 -15.90562 -15.88269 -15.73885 -15.58339 -15.50276 -15.15881 -15.08759 -14.96092 -14.75715 -14.47496 -14.22591 -13.98402 -13.49850 -13.16459 -13.05184 -12.80192 -12.63582 -12.35433 -12.14681 -11.73978 -11.42626 -11.34863 -11.22455 -11.18582 -10.70022 -10.53201 -10.43065 -10.19629 -9.84947 -9.62319 -9.13152 -6.57907 -2.88936 -1.13588 -0.68372 0.46076 1.07949 1.50648 1.75208 2.51258 2.58702 2.86373 2.90135 3.08320 3.24953 3.38968 3.43250 3.47726 3.62122 3.81996 3.86632 3.99632 4.00941 4.18740 4.24089 4.30389 4.31749 4.44494 4.55308 4.63990 4.71742 4.73790 4.80370 4.82329 4.90051 4.93832 5.06763 5.10101 5.11644 5.18242 5.57943 5.79375 6.14565 6.42119 6.60501 6.81934 7.73187 8.11327 Molecular weight = 317.12amu Principal moments of inertia in cm(-1) A = 0.024250 B = 0.003109 C = 0.003006 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1154.380280 B = 9002.792502 C = 9313.639107 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.699 6.699 2 C 0.494 3.506 3 O -0.713 6.713 4 C 0.033 3.967 5 C 0.533 3.467 6 O -0.532 6.532 7 N -0.659 5.659 8 C 0.162 3.838 9 C -0.114 4.114 10 C -0.030 4.030 11 C -0.010 4.010 12 C -0.114 4.114 13 C 0.322 3.678 14 O -0.753 6.753 15 O -0.731 6.731 16 C -0.073 4.073 17 C -0.034 4.034 18 C -0.066 4.066 19 C -0.119 4.119 20 C -0.122 4.122 21 C -0.140 4.140 22 C 0.032 3.968 23 O -0.364 6.364 24 H 0.427 0.573 25 H 0.185 0.815 26 H 0.227 0.773 27 H 0.187 0.813 28 H 0.332 0.668 29 H 0.334 0.666 30 H 0.179 0.821 31 H 0.163 0.837 32 H 0.124 0.876 33 H 0.086 0.914 34 H 0.071 0.929 35 H 0.116 0.884 36 H 0.083 0.917 37 H 0.084 0.916 38 H 0.098 0.902 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.321 -15.537 -6.166 17.043 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 -0.615 6.615 2 C 0.330 3.670 3 O -0.631 6.631 4 C -0.013 4.013 5 C 0.321 3.679 6 O -0.408 6.408 7 N -0.304 5.304 8 C 0.067 3.933 9 C -0.135 4.135 10 C -0.031 4.031 11 C -0.027 4.027 12 C -0.131 4.131 13 C 0.316 3.684 14 O -0.584 6.584 15 O -0.562 6.562 16 C -0.090 4.090 17 C -0.035 4.035 18 C -0.085 4.085 19 C -0.139 4.139 20 C -0.161 4.161 21 C -0.177 4.177 22 C -0.044 4.044 23 O -0.283 6.283 24 H 0.266 0.734 25 H 0.202 0.798 26 H 0.243 0.757 27 H 0.204 0.796 28 H 0.166 0.834 29 H 0.169 0.831 30 H 0.196 0.804 31 H 0.181 0.819 32 H 0.141 0.859 33 H 0.105 0.895 34 H 0.090 0.910 35 H 0.134 0.866 36 H 0.102 0.898 37 H 0.103 0.897 38 H 0.116 0.884 Dipole moment (debyes) X Y Z Total from point charges 2.789 -14.744 -4.889 15.782 hybrid contribution 1.486 0.329 -1.721 2.297 sum 4.274 -14.415 -6.610 16.424 Atomic orbital electron populations 1.90641 1.18781 1.90410 1.61636 1.18369 0.86123 0.86313 0.76245 1.90699 1.74383 1.34815 1.63199 1.23614 0.91165 0.91902 0.94597 1.20824 0.87358 0.74681 0.85055 1.90589 1.17500 1.47333 1.85391 1.43471 1.13114 1.64860 1.08915 1.18272 0.92587 0.94753 0.87693 1.21160 1.02272 0.96485 0.93540 1.18275 0.93952 0.95142 0.95732 1.21513 0.97549 0.96588 0.87024 1.21384 0.90294 1.01550 0.99882 1.28605 0.79795 1.00193 0.59775 1.93460 1.58464 1.61256 1.45251 1.93452 1.53868 1.60995 1.47903 1.21751 1.01494 0.96557 0.89242 1.17589 0.95064 0.98422 0.92392 1.21014 0.99550 0.96396 0.91497 1.21179 0.95579 0.99301 0.97822 1.22974 0.99778 0.98970 0.94332 1.23193 0.97809 0.91968 1.04716 1.23581 0.94465 0.90586 0.95740 1.88503 1.42110 1.26011 1.71717 0.73387 0.79751 0.75702 0.79617 0.83386 0.83111 0.80378 0.81902 0.85855 0.89494 0.91008 0.86552 0.89811 0.89732 0.88366 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 -0.70 -47.51 17.45 25.03 0.44 -47.08 16 2 C 0.49 30.66 6.80 71.24 0.48 31.14 16 3 O -0.71 -49.19 17.83 19.04 0.34 -48.85 16 4 C 0.03 1.50 1.00 -11.62 -0.01 1.49 16 5 C 0.53 21.87 6.27 87.66 0.55 22.42 16 6 O -0.53 -23.05 13.20 -3.05 -0.04 -23.09 16 7 N -0.66 -20.90 5.21 -303.57 -1.58 -22.48 16 8 C 0.16 4.02 6.28 38.24 0.24 4.26 16 9 C -0.11 -1.64 9.69 22.67 0.22 -1.42 16 10 C -0.03 -0.38 5.74 -21.25 -0.12 -0.50 16 11 C -0.01 -0.06 9.73 22.31 0.22 0.16 16 12 C -0.11 -1.37 9.65 22.23 0.21 -1.15 16 13 C 0.32 6.66 9.78 22.86 0.22 6.89 16 14 O -0.75 -28.11 17.19 -127.47 -2.19 -30.30 16 15 O -0.73 -25.64 17.20 -127.47 -2.19 -27.83 16 16 C -0.07 -1.30 9.49 22.79 0.22 -1.08 16 17 C -0.03 -0.56 5.74 -21.28 -0.12 -0.68 16 18 C -0.07 -1.29 9.74 22.34 0.22 -1.07 16 19 C -0.12 -3.18 8.59 22.16 0.19 -2.99 16 20 C -0.12 -4.83 5.89 32.14 0.19 -4.64 16 21 C -0.14 -3.73 6.80 31.95 0.22 -3.51 16 22 C 0.03 0.88 7.79 72.45 0.56 1.44 16 23 O -0.36 -14.60 9.80 -130.56 -1.28 -15.88 16 24 H 0.43 12.56 8.45 -92.71 -0.78 11.78 16 25 H 0.19 1.28 8.06 -2.91 -0.02 1.25 16 26 H 0.23 -0.80 8.06 -2.91 -0.02 -0.82 16 27 H 0.19 2.01 7.73 -2.91 -0.02 1.98 16 28 H 0.33 10.82 8.90 -74.06 -0.66 10.16 16 29 H 0.33 10.28 8.90 -74.05 -0.66 9.62 16 30 H 0.18 3.26 7.73 -2.91 -0.02 3.24 16 31 H 0.16 2.47 8.06 -2.91 -0.02 2.45 16 32 H 0.12 4.20 6.18 -2.91 -0.02 4.19 16 33 H 0.09 3.57 7.18 -2.39 -0.02 3.55 16 34 H 0.07 2.93 8.05 -2.39 -0.02 2.92 16 35 H 0.12 2.33 8.14 -2.39 -0.02 2.31 16 36 H 0.08 2.08 8.14 -2.39 -0.02 2.06 16 37 H 0.08 2.08 8.14 -2.39 -0.02 2.06 16 38 H 0.10 2.01 8.14 -2.39 -0.02 1.99 16 Total: -1.00 -100.66 336.73 -5.37 -106.03 By element: Atomic # 1 Polarization: 61.09 SS G_CDS: -2.35 Total: 58.74 kcal Atomic # 6 Polarization: 47.26 SS G_CDS: 3.49 Total: 50.74 kcal Atomic # 7 Polarization: -20.90 SS G_CDS: -1.58 Total: -22.48 kcal Atomic # 8 Polarization: -188.11 SS G_CDS: -4.93 Total: -193.03 kcal Total: -100.66 -5.37 -106.03 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. REAL300009850689.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 22.315 kcal (2) G-P(sol) polarization free energy of solvation -100.659 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -78.344 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.370 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -106.029 kcal (6) G-S(sol) free energy of system = (1) + (5) -83.714 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.02 seconds