Wall clock time and date at job start Mon Jan 13 2020 21:49:55 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 1.21919 * 1 3 3 O 1.21922 * 120.00067 * 2 1 4 4 C 1.50701 * 119.99716 * 179.97438 * 2 1 3 5 5 C 1.50699 * 109.47089 * 0.02562 * 4 2 1 6 6 O 1.21286 * 120.00094 * 120.00202 * 5 4 2 7 7 N 1.34770 * 119.99856 * 299.99407 * 5 4 2 8 8 C 1.39672 * 119.99770 * 185.26946 * 7 5 4 9 9 C 1.37850 * 119.65040 * 213.74329 * 8 7 5 10 10 C 1.40284 * 119.56993 * 179.97438 * 9 8 7 11 11 C 1.40761 * 120.96996 * 180.02562 * 10 9 8 12 12 C 1.35723 * 119.99893 * 179.97438 * 11 10 9 13 13 C 1.40473 * 120.83807 * 359.97438 * 12 11 10 14 Xx 1.57003 * 119.71596 * 179.97438 * 13 12 11 15 14 O 1.42004 * 119.99708 * 359.97438 * 14 13 12 16 15 O 1.42000 * 119.99911 * 180.02562 * 14 13 12 17 16 C 1.38433 * 120.56434 * 359.74433 * 13 12 11 18 17 C 1.40173 * 119.50228 * 0.50995 * 17 13 12 19 18 C 1.40754 * 120.99565 * 179.76583 * 18 17 13 20 19 C 1.35871 * 119.90655 * 179.71896 * 19 18 17 21 20 C 1.53005 * 109.46839 * 120.00513 * 4 2 1 22 21 C 1.53008 * 117.49714 * 128.74941 * 21 4 2 23 22 C 1.52996 * 117.49912 * 60.08800 * 21 4 2 24 23 H 1.09000 * 109.47211 * 239.99869 * 4 2 1 25 24 H 0.96999 * 120.00186 * 5.27651 * 7 5 4 26 25 H 1.08003 * 120.21488 * 359.95223 * 9 8 7 27 26 H 1.08007 * 120.00181 * 359.94900 * 11 10 9 28 27 H 1.07992 * 119.58157 * 180.02562 * 12 11 10 29 28 H 0.96700 * 113.99407 * 180.02562 * 15 14 13 30 29 H 0.96702 * 113.99884 * 179.97438 * 16 14 13 31 30 H 1.08006 * 120.24440 * 180.02562 * 17 13 12 32 31 H 1.07999 * 120.04811 * 359.70158 * 19 18 17 33 32 H 1.07989 * 119.55942 * 180.02562 * 20 19 18 34 33 H 1.08992 * 115.54988 * 274.41593 * 21 4 2 35 34 H 1.08994 * 117.49500 * 359.97438 * 22 21 4 36 35 H 1.08997 * 117.49601 * 145.02402 * 22 21 4 37 36 H 1.09001 * 117.50261 * 214.97784 * 23 21 4 38 37 H 1.08997 * 117.50057 * 0.02562 * 23 21 4 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 1.9726 -1.3051 0.0006 5 6 0.9933 -2.4505 0.0005 6 8 0.9987 -3.2530 -0.9090 7 7 0.1115 -2.5832 1.0110 8 6 -0.7212 -3.7031 1.0687 9 6 -1.9963 -3.5794 1.5776 10 6 -2.8313 -4.7052 1.6342 11 6 -4.1387 -4.6122 2.1476 12 6 -4.9300 -5.7140 2.1927 13 6 -4.4625 -6.9556 1.7312 14 8 -6.7143 -8.0927 2.3205 15 8 -4.9335 -9.4715 1.3320 16 6 -3.1838 -7.0789 1.2153 17 6 -2.3485 -5.9543 1.1648 18 6 -1.0412 -6.0450 0.6511 19 6 -0.2524 -4.9395 0.6073 20 6 2.8523 -1.3867 -1.2486 21 6 4.3302 -1.7301 -1.0507 22 6 3.9194 -0.3059 -1.4330 23 1 2.5993 -1.3625 0.8906 24 1 0.0551 -1.9010 1.6982 25 1 -2.3500 -2.6220 1.9308 26 1 -4.5120 -3.6642 2.5061 27 1 -5.9320 -5.6349 2.5875 28 1 -7.2153 -8.9198 2.3200 29 1 -5.5809 -10.1853 1.4128 30 1 -2.8298 -8.0360 0.8616 31 1 -0.6655 -6.9919 0.2925 32 1 0.7496 -5.0154 0.2117 33 1 2.3626 -1.7683 -2.1444 34 1 4.6757 -1.8976 -0.0307 35 1 4.8126 -2.3373 -1.8167 36 1 4.1320 0.0233 -2.4501 37 1 3.9951 0.4630 -0.6641 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300009850692.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 21:49:55 Heat of formation + Delta-G solvation = 17.585536 kcal Electronic energy + Delta-G solvation = -25216.435097 eV Core-core repulsion = 21160.024576 eV Total energy + Delta-G solvation = -4056.410521 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 = 2.41 seconds Orbital eigenvalues (eV) -41.12799 -39.86588 -37.81222 -36.65784 -35.94103 -34.33090 -32.97893 -32.52115 -31.94311 -31.38269 -30.48575 -29.64195 -28.10804 -23.95386 -23.26111 -22.53933 -21.82529 -20.98802 -20.37503 -18.32629 -18.00076 -17.41644 -16.93758 -16.16868 -15.70451 -15.23834 -15.03095 -14.79571 -14.52220 -14.29054 -14.10370 -13.93436 -13.80568 -13.68669 -13.54142 -13.08383 -12.90433 -12.63939 -12.56723 -12.30343 -12.00039 -11.43066 -10.98927 -10.74765 -10.66973 -10.17238 -10.02938 -10.00960 -9.90956 -9.70743 -9.44553 -8.90603 -8.79716 -8.03607 -7.93547 -7.84430 -7.36493 -5.26628 -1.95394 -0.16768 0.28513 1.45189 2.23504 2.99689 3.25861 3.64703 3.84864 4.00356 4.19933 4.28409 4.37929 4.55968 4.70189 4.90834 4.98945 5.08133 5.19198 5.24482 5.34890 5.46457 5.47655 5.56474 5.63437 5.71767 5.77762 5.86971 5.92982 6.01583 6.08318 6.10954 6.24107 6.25378 6.45126 6.48879 6.68886 6.82552 6.96770 7.52409 7.61448 7.70237 8.45829 10.16845 10.53326 Molecular weight = 301.12amu Principal moments of inertia in cm(-1) A = 0.030850 B = 0.003168 C = 0.002920 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 907.385624 B = 8836.287097 C = 9585.744627 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.686 6.686 2 C 0.509 3.491 3 O -0.671 6.671 4 C -0.154 4.154 5 C 0.557 3.443 6 O -0.535 6.535 7 N -0.661 5.661 8 C 0.206 3.794 9 C -0.151 4.151 10 C -0.025 4.025 11 C -0.055 4.055 12 C -0.115 4.115 13 C 0.316 3.684 14 O -0.686 6.686 15 O -0.690 6.690 16 C -0.076 4.076 17 C -0.045 4.045 18 C -0.078 4.078 19 C -0.097 4.097 20 C -0.114 4.114 21 C -0.192 4.192 22 C -0.159 4.159 23 H 0.096 0.904 24 H 0.421 0.579 25 H 0.147 0.853 26 H 0.171 0.829 27 H 0.170 0.830 28 H 0.328 0.672 29 H 0.329 0.671 30 H 0.175 0.825 31 H 0.144 0.856 32 H 0.150 0.850 33 H 0.106 0.894 34 H 0.086 0.914 35 H 0.086 0.914 36 H 0.085 0.915 37 H 0.111 0.889 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.238 -9.849 5.311 11.257 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 -0.602 6.602 2 C 0.342 3.658 3 O -0.585 6.585 4 C -0.178 4.178 5 C 0.348 3.652 6 O -0.411 6.411 7 N -0.304 5.304 8 C 0.108 3.892 9 C -0.173 4.173 10 C -0.026 4.026 11 C -0.073 4.073 12 C -0.133 4.133 13 C 0.307 3.693 14 O -0.515 6.515 15 O -0.519 6.519 16 C -0.094 4.094 17 C -0.046 4.046 18 C -0.097 4.097 19 C -0.117 4.117 20 C -0.133 4.133 21 C -0.229 4.229 22 C -0.196 4.196 23 H 0.114 0.886 24 H 0.259 0.741 25 H 0.165 0.835 26 H 0.188 0.812 27 H 0.188 0.812 28 H 0.163 0.837 29 H 0.163 0.837 30 H 0.192 0.808 31 H 0.161 0.839 32 H 0.167 0.833 33 H 0.124 0.876 34 H 0.105 0.895 35 H 0.105 0.895 36 H 0.103 0.897 37 H 0.129 0.871 Dipole moment (debyes) X Y Z Total from point charges -0.413 -8.746 4.573 9.877 hybrid contribution -1.331 -1.904 0.350 2.349 sum -1.744 -10.649 4.923 11.861 Atomic orbital electron populations 1.90696 1.17164 1.89880 1.62492 1.17737 0.86103 0.85039 0.76971 1.90662 1.73659 1.32672 1.61541 1.22424 0.97519 0.98958 0.98866 1.20732 0.79745 0.85079 0.79614 1.90590 1.71299 1.44434 1.34796 1.43724 1.36483 1.21645 1.28548 1.18042 0.89697 0.87367 0.94120 1.20947 0.91400 0.98419 1.06501 1.18067 0.94202 0.92890 0.97438 1.21013 0.91424 0.96276 0.98568 1.21035 1.04325 0.85719 1.02182 1.28234 0.75678 0.58773 1.06601 1.93516 1.40278 1.28264 1.89455 1.93508 1.37033 1.31912 1.89462 1.21714 0.88489 1.01126 0.98069 1.17578 0.94219 0.89315 1.03495 1.20843 0.91006 0.99630 0.98187 1.21133 1.01900 0.90174 0.98475 1.21602 0.89193 1.04184 0.98307 1.23035 0.98232 0.99923 1.01726 1.22944 1.01988 0.91993 1.02693 0.88572 0.74132 0.83493 0.81195 0.81244 0.83724 0.83701 0.80789 0.83858 0.83258 0.87597 0.89542 0.89545 0.89666 0.87090 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 42. 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 -0.69 -20.78 16.18 -20.22 -0.33 -21.10 16 2 C 0.51 14.28 7.22 36.01 0.26 14.54 16 3 O -0.67 -20.80 16.03 -20.23 -0.32 -21.13 16 4 C -0.15 -3.38 2.79 -92.92 -0.26 -3.64 16 5 C 0.56 11.30 6.37 -10.99 -0.07 11.23 16 6 O -0.53 -11.33 13.31 5.55 0.07 -11.26 16 7 N -0.66 -11.22 4.79 -9.88 -0.05 -11.27 16 8 C 0.21 2.93 6.26 -83.75 -0.52 2.40 16 9 C -0.15 -1.77 9.69 -38.95 -0.38 -2.14 16 10 C -0.03 -0.26 5.74 -106.77 -0.61 -0.87 16 11 C -0.06 -0.44 9.73 -39.53 -0.38 -0.82 16 12 C -0.12 -1.09 9.65 -39.64 -0.38 -1.47 16 13 C 0.32 3.88 9.78 -38.67 -0.38 3.50 16 14 O -0.69 -12.29 17.20 -57.73 -0.99 -13.29 16 15 O -0.69 -12.47 17.19 -57.73 -0.99 -13.47 16 16 C -0.08 -0.81 9.49 -38.78 -0.37 -1.17 16 17 C -0.05 -0.47 5.74 -106.81 -0.61 -1.08 16 18 C -0.08 -0.81 9.74 -39.48 -0.38 -1.20 16 19 C -0.10 -1.27 8.54 -39.75 -0.34 -1.61 16 20 C -0.11 -2.34 4.74 -90.62 -0.43 -2.77 16 21 C -0.19 -3.17 10.18 -26.69 -0.27 -3.44 16 22 C -0.16 -3.04 9.46 -26.69 -0.25 -3.30 16 23 H 0.10 1.89 7.90 -51.93 -0.41 1.48 16 24 H 0.42 6.81 8.29 -40.82 -0.34 6.47 16 25 H 0.15 1.52 8.06 -52.48 -0.42 1.10 16 26 H 0.17 0.84 8.06 -52.48 -0.42 0.41 16 27 H 0.17 1.51 7.73 -52.49 -0.41 1.10 16 28 H 0.33 4.95 8.90 45.56 0.41 5.35 16 29 H 0.33 4.99 8.90 45.56 0.41 5.40 16 30 H 0.17 1.73 7.73 -52.48 -0.41 1.32 16 31 H 0.14 1.10 8.06 -52.49 -0.42 0.68 16 32 H 0.15 2.08 6.39 -52.49 -0.34 1.74 16 33 H 0.11 2.27 7.47 -51.93 -0.39 1.88 16 34 H 0.09 1.31 8.05 -51.93 -0.42 0.90 16 35 H 0.09 1.25 8.14 -51.93 -0.42 0.83 16 36 H 0.08 1.48 8.14 -51.93 -0.42 1.05 16 37 H 0.11 2.34 6.99 -51.93 -0.36 1.98 16 LS Contribution 328.64 15.07 4.95 4.95 Total: -1.00 -39.29 328.64 -7.41 -46.70 By element: Atomic # 1 Polarization: 36.06 SS G_CDS: -4.37 Total: 31.70 kcal Atomic # 6 Polarization: 13.55 SS G_CDS: -5.39 Total: 8.16 kcal Atomic # 7 Polarization: -11.22 SS G_CDS: -0.05 Total: -11.27 kcal Atomic # 8 Polarization: -77.68 SS G_CDS: -2.56 Total: -80.24 kcal Total LS contribution 4.95 Total: 4.95 kcal Total: -39.29 -7.41 -46.70 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. REAL300009850692.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 64.290 kcal (2) G-P(sol) polarization free energy of solvation -39.290 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 25.000 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.414 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.704 kcal (6) G-S(sol) free energy of system = (1) + (5) 17.586 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.41 seconds