Wall clock time and date at job start Mon Jan 13 2020 21:05:52 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 1.21540 * 1 3 3 N 1.34765 * 120.00267 * 2 1 4 4 C 1.39744 * 120.00060 * 5.28522 * 3 2 1 5 5 C 1.38984 * 119.95849 * 33.45351 * 4 3 2 6 6 C 1.37878 * 120.04629 * 180.02562 * 5 4 3 7 7 C 1.39354 * 119.95402 * 0.02562 * 6 5 4 8 8 C 1.48436 * 120.04158 * 179.97438 * 7 6 5 9 9 N 1.32869 * 126.66554 * 359.96669 * 8 7 6 10 10 N 1.28927 * 107.55513 * 180.02562 * 9 8 7 11 11 N 1.28735 * 109.10724 * 359.97438 * 10 9 8 12 12 N 1.28929 * 109.11777 * 359.97438 * 11 10 9 13 13 C 1.39355 * 119.91373 * 0.27891 * 7 6 5 14 14 C 1.37870 * 119.95453 * 359.44166 * 13 7 6 15 15 C 1.48054 * 119.99666 * 179.97438 * 2 1 3 16 16 C 1.39525 * 119.96516 * 179.72563 * 15 2 1 17 17 C 1.37976 * 119.90665 * 179.74212 * 16 15 2 18 18 C 1.39060 * 119.90983 * 0.51855 * 17 16 15 19 Xx 1.57076 * 132.77305 * 179.73632 * 18 17 16 20 19 O 1.41999 * 126.47680 * 0.05158 * 19 18 17 21 20 O 1.42086 * 107.05234 * 180.02562 * 19 18 17 22 21 C 1.42652 * 108.79856 * 359.97438 * 21 19 18 23 22 C 1.39484 * 120.34724 * 359.75211 * 18 17 16 24 23 C 1.37850 * 119.80185 * 359.97438 * 23 18 17 25 24 H 0.97001 * 120.00045 * 185.29026 * 3 2 1 26 25 H 1.08000 * 119.97788 * 0.02562 * 5 4 3 27 26 H 1.07995 * 120.02021 * 180.02562 * 6 5 4 28 27 H 1.07998 * 120.02244 * 179.69850 * 13 7 6 29 28 H 1.08004 * 119.98102 * 180.27579 * 14 13 7 30 29 H 1.07998 * 120.05110 * 0.02562 * 16 15 2 31 30 H 1.08008 * 120.04488 * 180.24699 * 17 16 15 32 31 H 0.96696 * 114.00336 * 179.97438 * 20 19 18 33 32 H 1.08994 * 109.50408 * 240.01626 * 22 21 19 34 33 H 1.09002 * 109.49809 * 119.98573 * 22 21 19 35 34 H 1.08000 * 120.01270 * 179.97438 * 24 23 18 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 1.2154 0.0000 0.0000 3 7 1.8893 1.1671 0.0000 4 6 1.1951 2.3748 0.1115 5 6 0.0350 2.4406 0.8741 6 6 -0.6516 3.6311 0.9849 7 6 -0.1820 4.7687 0.3311 8 6 -0.9200 6.0512 0.4486 9 7 -2.0362 6.2641 1.1373 10 7 -2.3563 7.5037 0.9854 11 7 -1.4845 8.0746 0.2296 12 7 -0.5923 7.2095 -0.1138 13 6 0.9778 4.6991 -0.4382 14 6 1.6648 3.5082 -0.5418 15 6 1.9556 -1.2822 0.0006 16 6 3.3508 -1.2815 -0.0052 17 6 4.0394 -2.4771 0.0007 18 6 3.3410 -3.6796 0.0015 19 8 5.1416 -5.6527 0.0031 20 8 2.6261 -5.9782 0.0023 21 6 1.4879 -5.1183 0.0024 22 6 1.9462 -3.6843 0.0016 23 6 1.2569 -2.4905 0.0014 24 1 2.8562 1.1688 -0.0775 25 1 -0.3288 1.5587 1.3803 26 1 -1.5528 3.6820 1.5779 27 1 1.3407 5.5784 -0.9495 28 1 2.5662 3.4548 -1.1343 29 1 3.8911 -0.3464 -0.0097 30 1 5.1195 -2.4791 0.0003 31 1 5.2192 -6.6166 0.0037 32 1 0.8881 -5.3086 0.8924 33 1 0.8880 -5.3087 -0.8875 34 1 0.1769 -2.4902 0.0010 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 REAL300020005013.mol2 35 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 21:05:52 Heat of formation + Delta-G solvation = 162.570966 kcal Electronic energy + Delta-G solvation = -24638.161839 eV Core-core repulsion = 20579.020677 eV Total energy + Delta-G solvation = -4059.141162 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.100 amu Computer time = 3.55 seconds Orbital eigenvalues (eV) -43.37704 -42.12856 -40.69988 -39.32041 -36.41468 -36.06213 -33.21565 -33.08460 -33.06553 -32.76245 -32.01821 -31.87015 -29.53651 -26.84650 -25.67269 -24.21241 -23.85419 -23.35526 -22.54547 -21.79452 -21.10906 -19.46711 -18.46899 -17.62033 -16.83825 -16.69406 -16.55348 -16.45616 -16.20826 -16.00425 -15.75631 -15.49051 -15.27913 -15.13354 -14.96056 -14.51870 -14.37484 -14.29348 -14.07312 -13.78850 -13.25454 -12.74842 -12.70165 -12.20903 -11.74582 -11.65311 -11.41142 -11.26108 -11.09006 -10.90987 -10.81173 -10.80398 -10.35742 -10.21931 -10.07125 -9.89478 -8.79880 -6.96944 -3.07480 -1.11945 -0.46860 0.05929 0.47892 1.22478 1.63067 2.04419 2.04656 2.26327 2.75254 2.83051 3.04875 3.10953 3.22204 3.44529 3.50100 3.86550 3.96756 4.06524 4.24303 4.33547 4.39493 4.43508 4.44118 4.47411 4.53322 4.57992 4.69385 4.86091 4.94744 5.07150 5.18508 5.26112 5.34017 5.34968 5.51576 5.82649 5.85200 6.00424 6.16820 6.25978 6.26207 6.90903 8.89821 Molecular weight = 309.10amu Principal moments of inertia in cm(-1) A = 0.043772 B = 0.002382 C = 0.002281 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 639.518113 B =11752.731118 C =12270.300439 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.537 6.537 2 C 0.562 3.438 3 N -0.639 5.639 4 C 0.144 3.856 5 C -0.117 4.117 6 C -0.092 4.092 7 C -0.014 4.014 8 C 0.091 3.909 9 N -0.396 5.396 10 N -0.215 5.215 11 N -0.213 5.213 12 N -0.389 5.389 13 C -0.086 4.086 14 C -0.115 4.115 15 C -0.103 4.103 16 C -0.012 4.012 17 C -0.101 4.101 18 C 0.289 3.711 19 O -0.660 6.660 20 O -0.514 6.514 21 C 0.075 3.925 22 C -0.076 4.076 23 C -0.022 4.022 24 H 0.434 0.566 25 H 0.140 0.860 26 H 0.113 0.887 27 H 0.128 0.872 28 H 0.179 0.821 29 H 0.222 0.778 30 H 0.208 0.792 31 H 0.351 0.649 32 H 0.086 0.914 33 H 0.089 0.911 34 H 0.186 0.814 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 16.268 -22.453 -2.525 27.842 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 -0.414 6.414 2 C 0.350 3.650 3 N -0.287 5.287 4 C 0.049 3.951 5 C -0.137 4.137 6 C -0.113 4.113 7 C -0.018 4.018 8 C -0.189 4.189 9 N -0.260 5.260 10 N -0.206 5.206 11 N -0.204 5.204 12 N -0.253 5.253 13 C -0.107 4.107 14 C -0.134 4.134 15 C -0.106 4.106 16 C -0.029 4.029 17 C -0.118 4.118 18 C 0.278 3.722 19 O -0.492 6.492 20 O -0.460 6.460 21 C -0.006 4.006 22 C -0.077 4.077 23 C -0.040 4.040 24 H 0.277 0.723 25 H 0.158 0.842 26 H 0.131 0.869 27 H 0.146 0.854 28 H 0.196 0.804 29 H 0.239 0.761 30 H 0.225 0.775 31 H 0.187 0.813 32 H 0.103 0.897 33 H 0.107 0.893 34 H 0.203 0.797 Dipole moment (debyes) X Y Z Total from point charges 14.944 -20.907 -2.418 25.812 hybrid contribution 0.469 -1.707 0.081 1.772 sum 15.413 -22.614 -2.337 27.466 Atomic orbital electron populations 1.90911 1.14833 1.87243 1.48373 1.18228 0.86895 0.83649 0.76198 1.43002 1.11742 1.02456 1.71452 1.17521 0.94261 0.86062 0.97212 1.20969 0.96124 0.97002 0.99564 1.20966 0.99834 0.91581 0.98920 1.17808 0.95490 0.88122 1.00360 1.24662 0.96282 0.96004 1.01919 1.74796 1.15265 1.11090 1.24839 1.77866 1.24063 1.00854 1.17815 1.77849 1.01613 1.26340 1.14644 1.74768 1.24865 0.99719 1.25982 1.21065 0.93190 0.99193 0.97273 1.21023 1.02364 0.89951 1.00103 1.20009 0.94534 0.92449 1.03626 1.21840 0.90944 0.96141 0.93998 1.22020 1.06477 0.83795 0.99514 1.30521 0.80486 0.53317 1.07827 1.93399 1.30812 1.25021 1.99989 1.95003 1.21896 1.31703 1.97349 1.20927 0.92203 0.84625 1.02827 1.22591 0.86461 0.97558 1.01067 1.21118 1.02748 0.86249 0.93913 0.72340 0.84186 0.86926 0.85429 0.80375 0.76134 0.77502 0.81283 0.89691 0.89349 0.79653 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 49. 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 -11.47 14.02 -3.84 -0.05 -11.52 16 2 C 0.56 6.43 7.51 86.85 0.65 7.09 16 3 N -0.64 -5.63 5.28 -305.85 -1.61 -7.25 16 4 C 0.14 2.87 6.28 38.24 0.24 3.11 16 5 C -0.12 -3.24 8.64 22.36 0.19 -3.04 16 6 C -0.09 -3.43 9.69 22.45 0.22 -3.21 16 7 C -0.01 -0.59 5.88 -20.02 -0.12 -0.71 16 8 C 0.09 5.07 7.93 137.41 1.09 6.16 16 9 N -0.40 -24.09 12.15 -52.24 -0.63 -24.73 16 10 N -0.21 -13.74 13.45 37.02 0.50 -13.24 16 11 N -0.21 -13.53 13.45 37.02 0.50 -13.03 16 12 N -0.39 -23.18 12.15 -52.24 -0.63 -23.82 16 13 C -0.09 -2.83 9.69 22.45 0.22 -2.61 16 14 C -0.11 -2.35 9.95 22.36 0.22 -2.13 16 15 C -0.10 -0.45 5.88 -20.04 -0.12 -0.57 16 16 C -0.01 0.03 9.53 22.52 0.21 0.25 16 17 C -0.10 -0.14 10.08 22.40 0.23 0.08 16 18 C 0.29 3.43 10.27 22.77 0.23 3.66 16 19 O -0.66 -19.43 18.54 -128.57 -2.38 -21.81 16 20 O -0.51 -14.68 15.05 -128.57 -1.94 -16.62 16 21 C 0.08 1.25 7.74 71.19 0.55 1.80 16 22 C -0.08 -0.79 6.30 -19.71 -0.12 -0.92 16 23 C -0.02 -0.15 9.58 22.50 0.22 0.07 16 24 H 0.43 -0.84 6.85 -92.71 -0.64 -1.47 16 25 H 0.14 3.66 6.41 -2.91 -0.02 3.64 16 26 H 0.11 4.56 7.88 -2.91 -0.02 4.54 16 27 H 0.13 4.34 7.88 -2.91 -0.02 4.32 16 28 H 0.18 1.79 8.06 -2.91 -0.02 1.77 16 29 H 0.22 -2.75 6.40 -2.91 -0.02 -2.77 16 30 H 0.21 -0.63 8.06 -2.91 -0.02 -0.66 16 31 H 0.35 9.00 9.30 -74.06 -0.69 8.31 16 32 H 0.09 1.17 8.14 -2.39 -0.02 1.16 16 33 H 0.09 1.21 8.14 -2.39 -0.02 1.19 16 34 H 0.19 1.16 7.64 -2.91 -0.02 1.14 16 Total: -1.00 -97.98 313.77 -3.86 -101.84 By element: Atomic # 1 Polarization: 22.67 SS G_CDS: -1.52 Total: 21.15 kcal Atomic # 6 Polarization: 5.11 SS G_CDS: 3.91 Total: 9.03 kcal Atomic # 7 Polarization: -80.18 SS G_CDS: -1.89 Total: -82.06 kcal Atomic # 8 Polarization: -45.58 SS G_CDS: -4.37 Total: -49.95 kcal Total: -97.98 -3.86 -101.84 kcal The number of atoms in the molecule is 34 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. REAL300020005013.mol2 35 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 264.411 kcal (2) G-P(sol) polarization free energy of solvation -97.979 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 166.432 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.861 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -101.840 kcal (6) G-S(sol) free energy of system = (1) + (5) 162.571 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.55 seconds