Wall clock time and date at job start Mon Jan 13 2020 21:59:02 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 1.22310 * 1 3 3 O 1.22302 * 119.99697 * 2 1 4 4 C 1.47419 * 119.99875 * 180.02562 * 2 1 3 5 5 N 1.32084 * 126.28888 * 179.97438 * 4 2 1 6 6 N 1.28453 * 110.47779 * 179.74683 * 5 4 2 7 7 C 1.36800 * 109.89831 * 0.46284 * 6 5 4 8 8 C 1.47173 * 126.63294 * 179.80861 * 7 6 5 9 9 O 1.21634 * 119.99896 * 179.68342 * 8 7 6 10 10 N 1.34778 * 119.99941 * 359.68727 * 8 7 6 11 11 C 1.39563 * 120.00043 * 185.27636 * 10 8 7 12 12 C 1.37875 * 119.65544 * 213.73480 * 11 10 8 13 13 C 1.40277 * 119.56738 * 180.02562 * 12 11 10 14 14 C 1.40763 * 120.97141 * 180.02562 * 13 12 11 15 15 C 1.35726 * 119.99582 * 179.97438 * 14 13 12 16 16 C 1.40466 * 120.84369 * 0.27018 * 15 14 13 17 Xx 1.56997 * 119.72140 * 179.70436 * 16 15 14 18 17 O 1.42001 * 119.99894 * 0.02562 * 17 16 15 19 18 O 1.42007 * 120.00423 * 180.02562 * 17 16 15 20 19 C 1.38441 * 120.56133 * 359.46527 * 16 15 14 21 20 C 1.40173 * 119.49819 * 0.50990 * 20 16 15 22 21 C 1.40770 * 120.98157 * 179.78914 * 21 20 16 23 22 C 1.35858 * 119.90526 * 179.97438 * 22 21 20 24 23 C 1.37003 * 106.73584 * 359.54839 * 7 6 5 25 24 H 0.96993 * 125.05234 * 180.26946 * 6 5 4 26 25 H 0.97003 * 119.99511 * 5.28193 * 10 8 7 27 26 H 1.07997 * 120.21329 * 0.05492 * 12 11 10 28 27 H 1.08005 * 120.00584 * 359.97438 * 14 13 12 29 28 H 1.08005 * 119.57786 * 180.02562 * 15 14 13 30 29 H 0.96708 * 113.99938 * 180.02562 * 18 17 16 31 30 H 0.96695 * 113.99762 * 179.97438 * 19 17 16 32 31 H 1.08004 * 120.25183 * 180.27318 * 20 16 15 33 32 H 1.07996 * 120.04452 * 359.95738 * 22 21 20 34 33 H 1.07996 * 119.55516 * 180.02562 * 23 22 21 35 34 H 1.07993 * 127.26730 * 180.22797 * 24 7 6 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 1.2231 0.0000 0.0000 3 8 1.8346 1.0592 0.0000 4 6 1.9602 -1.2767 -0.0006 5 7 3.2731 -1.4214 -0.0011 6 7 3.5879 -2.6668 0.0038 7 6 2.4550 -3.4335 -0.0024 8 6 2.3896 -4.9037 -0.0036 9 8 1.3102 -5.4645 -0.0036 10 7 3.5257 -5.6288 -0.0046 11 6 3.4665 -7.0186 -0.1169 12 6 4.3992 -7.7962 0.5362 13 6 4.3382 -9.1929 0.4217 14 6 5.2749 -10.0150 1.0762 15 6 5.1970 -11.3643 0.9521 16 6 4.1927 -11.9589 0.1706 17 8 5.0886 -14.3289 0.7103 18 8 3.1189 -14.1297 -0.7492 19 6 3.2533 -11.1784 -0.4812 20 6 3.3157 -9.7828 -0.3659 21 6 2.3793 -8.9591 -1.0189 22 6 2.4599 -7.6089 -0.8916 23 6 1.3929 -2.5680 -0.0013 24 1 4.4942 -3.0122 0.0082 25 1 4.3846 -5.1845 0.0728 26 1 5.1713 -7.3328 1.1325 27 1 6.0554 -9.5721 1.6770 28 1 5.9190 -11.9887 1.4576 29 1 4.9703 -15.2783 0.5699 30 1 3.1627 -15.0954 -0.7696 31 1 2.4805 -11.6411 -1.0772 32 1 1.5981 -9.3999 -1.6204 33 1 1.7383 -6.9824 -1.3947 34 1 0.3431 -2.8211 -0.0017 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300009850716.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 21:59:02 Heat of formation + Delta-G solvation = 77.969902 kcal Electronic energy + Delta-G solvation = -25348.902002 eV Core-core repulsion = 21063.343459 eV Total energy + Delta-G solvation = -4285.558543 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 313.093 amu Computer time = 4.01 seconds Orbital eigenvalues (eV) -42.15709 -41.47389 -40.00933 -37.30353 -36.82596 -35.06023 -33.45687 -32.39450 -32.21774 -31.65529 -31.21834 -31.01246 -30.50595 -29.02732 -24.51403 -24.38547 -23.08516 -22.98120 -22.26657 -20.62736 -19.48817 -18.66390 -17.70319 -17.54871 -17.05361 -16.14325 -15.84467 -15.65998 -15.44667 -14.89050 -14.81228 -14.71079 -14.49468 -14.38556 -14.10099 -13.89026 -13.75836 -13.36242 -13.17281 -12.99305 -12.80223 -12.78437 -12.54361 -11.86654 -11.21019 -10.78768 -10.66855 -10.35280 -10.28747 -10.11200 -9.26508 -9.16031 -8.91524 -8.67961 -8.57341 -7.81381 -7.66648 -7.61205 -5.51439 -2.25206 -0.56313 -0.11113 0.96956 1.31014 1.92014 2.33147 2.79165 3.00408 3.07005 3.24387 3.52633 3.63949 3.81816 3.89874 4.14559 4.18509 4.44337 4.52383 4.73560 4.81293 4.87404 5.00129 5.21483 5.24081 5.31494 5.41969 5.47661 5.60047 5.65197 5.71729 5.92743 6.08101 6.14600 6.40534 6.68694 7.01866 7.26695 7.26949 7.44988 7.56186 8.39975 10.27596 10.76174 Molecular weight = 313.09amu Principal moments of inertia in cm(-1) A = 0.042544 B = 0.002327 C = 0.002230 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 657.981800 B =12031.376159 C =12550.793231 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.674 6.674 2 C 0.559 3.441 3 O -0.669 6.669 4 C -0.013 4.013 5 N -0.220 5.220 6 N -0.396 5.396 7 C -0.089 4.089 8 C 0.605 3.395 9 O -0.498 6.498 10 N -0.679 5.679 11 C 0.193 3.807 12 C -0.144 4.144 13 C -0.029 4.029 14 C -0.057 4.057 15 C -0.111 4.111 16 C 0.317 3.683 17 O -0.679 6.679 18 O -0.679 6.679 19 C -0.079 4.079 20 C -0.038 4.038 21 C -0.071 4.071 22 C -0.098 4.098 23 C -0.093 4.093 24 H 0.433 0.567 25 H 0.412 0.588 26 H 0.145 0.855 27 H 0.170 0.830 28 H 0.172 0.828 29 H 0.332 0.668 30 H 0.332 0.668 31 H 0.177 0.823 32 H 0.148 0.852 33 H 0.153 0.847 34 H 0.167 0.833 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.433 -23.893 0.219 26.935 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 -0.587 6.587 2 C 0.390 3.610 3 O -0.581 6.581 4 C -0.174 4.174 5 N -0.058 5.058 6 N -0.115 5.115 7 C -0.213 4.213 8 C 0.394 3.606 9 O -0.369 6.369 10 N -0.324 5.324 11 C 0.097 3.903 12 C -0.166 4.166 13 C -0.030 4.030 14 C -0.075 4.075 15 C -0.129 4.129 16 C 0.307 3.693 17 O -0.508 6.508 18 O -0.508 6.508 19 C -0.096 4.096 20 C -0.039 4.039 21 C -0.089 4.089 22 C -0.117 4.117 23 C -0.122 4.122 24 H 0.276 0.724 25 H 0.248 0.752 26 H 0.163 0.837 27 H 0.187 0.813 28 H 0.189 0.811 29 H 0.166 0.834 30 H 0.167 0.833 31 H 0.194 0.806 32 H 0.166 0.834 33 H 0.170 0.830 34 H 0.185 0.815 Dipole moment (debyes) X Y Z Total from point charges 12.337 -21.700 0.326 24.964 hybrid contribution 0.385 -3.212 -0.114 3.237 sum 12.722 -24.912 0.212 27.973 Atomic orbital electron populations 1.90788 1.16176 1.89266 1.62478 1.15760 0.85292 0.82715 0.77193 1.90771 1.73910 1.32392 1.61052 1.25876 0.88525 1.00344 1.02608 1.73873 1.18737 0.97183 1.15996 1.43931 1.07709 1.03981 1.55866 1.20820 0.89600 0.90653 1.20275 1.17182 0.83430 0.84886 0.75103 1.90859 1.27833 1.70972 1.47269 1.43495 1.10312 1.04796 1.73752 1.17804 0.95722 0.82856 0.93921 1.20842 1.02530 0.91240 1.01958 1.18017 0.94550 0.93864 0.96564 1.20977 0.99129 0.88031 0.99363 1.21073 0.99115 0.93090 0.99582 1.28301 0.98197 0.40576 1.02190 1.93497 1.57793 1.23301 1.76226 1.93489 1.57968 1.22850 1.76528 1.21739 0.99339 0.89040 0.99498 1.17632 0.97717 0.87777 1.00744 1.20934 0.97380 0.92524 0.98108 1.21133 0.98286 0.95177 0.97148 1.22257 0.99410 0.90927 0.99645 0.72413 0.75206 0.83679 0.81268 0.81087 0.83366 0.83295 0.80554 0.83415 0.82964 0.81535 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 57. 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 -23.33 17.81 -20.55 -0.37 -23.70 16 2 C 0.56 18.19 8.06 34.47 0.28 18.46 16 3 O -0.67 -23.65 17.99 -20.54 -0.37 -24.02 16 4 C -0.01 -0.34 7.10 -82.96 -0.59 -0.93 16 5 N -0.22 -4.79 12.20 33.30 0.41 -4.38 16 6 N -0.40 -5.91 6.84 33.26 0.23 -5.68 16 7 C -0.09 -1.41 7.10 -82.47 -0.59 -1.99 16 8 C 0.61 7.64 7.52 -12.63 -0.10 7.55 16 9 O -0.50 -7.59 14.56 5.25 0.08 -7.52 16 10 N -0.68 -5.25 5.31 -10.93 -0.06 -5.31 16 11 C 0.19 1.39 6.25 -83.79 -0.52 0.87 16 12 C -0.14 -0.69 9.69 -38.95 -0.38 -1.07 16 13 C -0.03 -0.15 5.74 -106.77 -0.61 -0.76 16 14 C -0.06 -0.20 9.73 -39.53 -0.38 -0.58 16 15 C -0.11 -0.64 9.65 -39.64 -0.38 -1.02 16 16 C 0.32 2.81 9.78 -38.67 -0.38 2.44 16 17 O -0.68 -10.29 17.20 -57.73 -0.99 -11.28 16 18 O -0.68 -10.45 17.19 -57.73 -0.99 -11.44 16 19 C -0.08 -0.55 9.49 -38.78 -0.37 -0.92 16 20 C -0.04 -0.23 5.74 -106.81 -0.61 -0.85 16 21 C -0.07 -0.44 9.74 -39.48 -0.38 -0.82 16 22 C -0.10 -0.78 8.54 -39.75 -0.34 -1.12 16 23 C -0.09 -1.95 10.55 -38.97 -0.41 -2.36 16 24 H 0.43 3.90 8.20 -190.46 -1.56 2.34 16 25 H 0.41 1.79 7.97 -40.82 -0.33 1.46 16 26 H 0.15 0.29 8.06 -52.49 -0.42 -0.13 16 27 H 0.17 0.01 8.06 -52.48 -0.42 -0.41 16 28 H 0.17 0.93 7.73 -52.48 -0.41 0.52 16 29 H 0.33 4.14 8.90 45.56 0.41 4.54 16 30 H 0.33 4.20 8.90 45.56 0.41 4.61 16 31 H 0.18 1.19 7.73 -52.48 -0.41 0.78 16 32 H 0.15 0.61 8.06 -52.49 -0.42 0.19 16 33 H 0.15 1.43 6.39 -52.49 -0.34 1.09 16 34 H 0.17 3.46 8.06 -52.49 -0.42 3.04 16 LS Contribution 321.86 15.07 4.85 4.85 Total: -1.00 -46.66 321.86 -6.90 -53.57 By element: Atomic # 1 Polarization: 21.95 SS G_CDS: -3.91 Total: 18.03 kcal Atomic # 6 Polarization: 22.65 SS G_CDS: -5.77 Total: 16.88 kcal Atomic # 7 Polarization: -15.94 SS G_CDS: 0.58 Total: -15.37 kcal Atomic # 8 Polarization: -75.32 SS G_CDS: -2.64 Total: -77.96 kcal Total LS contribution 4.85 Total: 4.85 kcal Total: -46.66 -6.90 -53.57 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. REAL300009850716.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 131.535 kcal (2) G-P(sol) polarization free energy of solvation -46.664 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 84.871 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.901 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.565 kcal (6) G-S(sol) free energy of system = (1) + (5) 77.970 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.01 seconds