Wall clock time and date at job start Mon Jan 13 2020 19:30:53 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 1.21278 * 1 3 3 C 1.50703 * 119.99985 * 2 1 4 4 C 1.53002 * 109.46830 * 359.97438 * 3 2 1 5 5 O 1.42664 * 109.50632 * 294.22873 * 4 3 2 6 Xx 1.42018 * 108.83925 * 240.00153 * 5 4 3 7 6 O 1.41996 * 126.48820 * 179.97438 * 6 5 4 8 7 C 1.57025 * 107.03368 * 0.03389 * 6 5 4 9 8 C 1.39052 * 132.97838 * 179.97438 * 8 6 5 10 9 C 1.38107 * 119.70998 * 180.02562 * 9 8 6 11 10 C 1.38344 * 120.06072 * 359.97438 * 10 9 8 12 11 C 1.38414 * 120.38092 * 0.02607 * 11 10 9 13 12 C 1.37932 * 120.07348 * 359.97438 * 12 11 10 14 13 N 1.34774 * 120.00327 * 179.97438 * 2 1 3 15 14 C 1.46499 * 120.00037 * 359.97438 * 14 2 1 16 15 C 1.50706 * 109.46676 * 84.99856 * 15 14 2 17 16 N 1.32509 * 126.60445 * 224.99851 * 16 15 14 18 17 N 1.28934 * 107.59386 * 179.97438 * 17 16 15 19 18 N 1.28757 * 109.00652 * 0.02562 * 18 17 16 20 19 N 1.28927 * 109.01282 * 359.97438 * 19 18 17 21 20 C 1.50696 * 109.47553 * 205.00052 * 15 14 2 22 21 C 1.38234 * 119.99962 * 319.72878 * 21 15 14 23 22 C 1.38237 * 120.00004 * 179.76500 * 22 21 15 24 23 C 1.38231 * 119.99846 * 0.50754 * 23 22 21 25 24 C 1.38238 * 119.99864 * 359.74916 * 24 23 22 26 25 C 1.38231 * 120.00027 * 140.00133 * 21 15 14 27 26 H 1.08998 * 109.47396 * 120.00085 * 3 2 1 28 27 H 1.08999 * 109.47216 * 240.00378 * 3 2 1 29 28 H 1.09000 * 109.49735 * 54.30422 * 4 3 2 30 29 H 0.96699 * 114.00297 * 0.05789 * 7 6 5 31 30 H 1.07999 * 120.14152 * 0.04891 * 9 8 6 32 31 H 1.08006 * 119.96711 * 180.02562 * 10 9 8 33 32 H 1.07995 * 119.81200 * 180.02562 * 11 10 9 34 33 H 1.07992 * 119.96470 * 180.02562 * 12 11 10 35 34 H 0.96995 * 120.00200 * 179.97438 * 14 2 1 36 35 H 1.08996 * 109.47220 * 325.00702 * 15 14 2 37 36 H 1.08005 * 119.99950 * 359.97438 * 22 21 15 38 37 H 1.08003 * 119.99918 * 180.22939 * 23 22 21 39 38 H 1.08003 * 119.99817 * 179.72453 * 24 23 22 40 39 H 1.08006 * 119.99325 * 179.97438 * 25 24 23 41 40 H 1.08003 * 120.00203 * 0.02562 * 26 21 15 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 6 0.9720 2.4680 -0.0006 5 8 0.2434 2.4712 -1.2272 6 8 -0.0671 4.1003 -3.1458 7 6 1.4434 4.5429 -0.9881 8 6 2.0095 5.8060 -1.1211 9 6 2.8453 6.2889 -0.1333 10 6 3.1165 5.5180 0.9830 11 6 2.5547 4.2603 1.1185 12 6 1.7185 3.7675 0.1385 13 7 1.8867 -1.1671 0.0005 14 6 1.1543 -2.4359 0.0017 15 6 0.7954 -2.8099 -1.4135 16 7 -0.3772 -3.2563 -1.8395 17 7 -0.2791 -3.4595 -3.1090 18 7 0.9126 -3.1566 -3.4912 19 7 1.5916 -2.7555 -2.4712 20 6 2.0185 -3.5144 0.6025 21 6 3.3675 -3.5651 0.3048 22 6 4.1612 -4.5515 0.8597 23 6 3.6039 -5.4934 1.7041 24 6 2.2539 -5.4458 1.9976 25 6 1.4612 -4.4563 1.4469 26 1 2.5930 1.3629 0.8899 27 1 2.5929 1.3629 -0.8900 28 1 0.2796 2.3551 0.8336 29 1 -0.6458 3.4402 -3.5513 30 1 1.7962 6.4068 -1.9927 31 1 3.2869 7.2696 -0.2321 32 1 3.7703 5.8998 1.7531 33 1 2.7707 3.6645 1.9929 34 1 2.8567 -1.1671 0.0001 35 1 0.2438 -2.3293 0.5913 36 1 3.8019 -2.8320 -0.3588 37 1 5.2158 -4.5888 0.6300 38 1 4.2232 -6.2667 2.1342 39 1 1.8184 -6.1821 2.6571 40 1 0.4063 -4.4196 1.6757 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300019838209.mol2 41 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 19:30:53 Heat of formation + Delta-G solvation = 196.909663 kcal Electronic energy + Delta-G solvation = -29887.670609 eV Core-core repulsion = 25518.943246 eV Total energy + Delta-G solvation = -4368.727363 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 337.131 amu Computer time = 4.71 seconds Orbital eigenvalues (eV) -40.89875 -40.21946 -39.41761 -38.58452 -35.84737 -34.65676 -31.98108 -31.82109 -31.48547 -30.90376 -30.61563 -30.34596 -29.69188 -29.10942 -25.74905 -24.32820 -22.81662 -22.42748 -21.44535 -21.20262 -20.38466 -19.87182 -19.15750 -17.54140 -17.05488 -16.22974 -16.16614 -15.64335 -15.31302 -15.23114 -14.88002 -14.68551 -14.43964 -14.28386 -14.03272 -13.78072 -13.66435 -13.36229 -13.13600 -13.08922 -12.99935 -12.75182 -12.44249 -12.12845 -11.88399 -11.72035 -11.42424 -10.88007 -10.73837 -10.39469 -10.07638 -9.95530 -9.86911 -9.51084 -9.27148 -9.02194 -8.71940 -8.65045 -8.61726 -8.28981 -8.19429 -8.14303 -7.47652 -5.50716 -1.94710 0.32587 0.37984 1.61597 1.69744 2.77146 3.13752 3.50901 3.80880 3.93312 4.09784 4.16925 4.35413 4.38155 4.47471 4.73688 4.78119 4.87402 5.05257 5.13231 5.16869 5.17834 5.20739 5.28666 5.37330 5.39415 5.45982 5.52839 5.66960 5.76829 5.78889 5.80700 5.86963 5.90303 6.03148 6.23952 6.34593 6.42279 6.72063 6.75163 6.81082 7.00424 7.26742 7.46835 7.60893 8.01253 8.17678 8.20452 8.75156 8.77673 11.52874 Molecular weight = 337.13amu Principal moments of inertia in cm(-1) A = 0.012908 B = 0.003298 C = 0.002818 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2168.746313 B = 8487.478678 C = 9931.985700 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.522 6.522 2 C 0.517 3.483 3 C -0.156 4.156 4 C 0.127 3.873 5 O -0.354 6.354 6 O -0.584 6.584 7 C 0.231 3.769 8 C -0.123 4.123 9 C -0.085 4.085 10 C -0.108 4.108 11 C -0.095 4.095 12 C -0.074 4.074 13 N -0.712 5.712 14 C 0.301 3.699 15 C 0.048 3.952 16 N -0.374 5.374 17 N -0.197 5.197 18 N -0.199 5.199 19 N -0.375 5.375 20 C -0.069 4.069 21 C -0.099 4.099 22 C -0.123 4.123 23 C -0.127 4.127 24 C -0.123 4.123 25 C -0.103 4.103 26 H 0.097 0.903 27 H 0.100 0.900 28 H 0.103 0.897 29 H 0.354 0.646 30 H 0.162 0.838 31 H 0.157 0.843 32 H 0.149 0.851 33 H 0.159 0.841 34 H 0.396 0.604 35 H 0.101 0.899 36 H 0.123 0.877 37 H 0.119 0.881 38 H 0.117 0.883 39 H 0.120 0.880 40 H 0.124 0.876 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.575 16.489 16.832 27.194 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 -0.397 6.397 2 C 0.302 3.698 3 C -0.197 4.197 4 C 0.063 3.937 5 O -0.292 6.292 6 O -0.416 6.416 7 C 0.214 3.786 8 C -0.141 4.141 9 C -0.103 4.103 10 C -0.126 4.126 11 C -0.113 4.113 12 C -0.075 4.075 13 N -0.364 5.364 14 C 0.193 3.807 15 C -0.235 4.235 16 N -0.239 5.239 17 N -0.189 5.189 18 N -0.191 5.191 19 N -0.241 5.241 20 C -0.071 4.071 21 C -0.117 4.117 22 C -0.141 4.141 23 C -0.146 4.146 24 C -0.141 4.141 25 C -0.122 4.122 26 H 0.115 0.885 27 H 0.119 0.881 28 H 0.119 0.881 29 H 0.190 0.810 30 H 0.179 0.821 31 H 0.175 0.825 32 H 0.167 0.833 33 H 0.176 0.824 34 H 0.230 0.770 35 H 0.119 0.881 36 H 0.141 0.859 37 H 0.137 0.863 38 H 0.135 0.865 39 H 0.138 0.862 40 H 0.142 0.858 Dipole moment (debyes) X Y Z Total from point charges 12.659 16.621 15.859 26.231 hybrid contribution 0.046 -0.498 -0.095 0.509 sum 12.705 16.123 15.764 25.882 Atomic orbital electron populations 1.90756 1.13719 1.87260 1.47990 1.20243 0.88323 0.84961 0.76251 1.22266 0.99485 0.93221 1.04721 1.20129 0.92548 0.87093 0.93899 1.95053 1.61886 1.42887 1.29417 1.93440 1.71042 1.36798 1.40334 1.31204 0.83258 0.90427 0.73753 1.21637 0.96814 0.93633 1.02016 1.21194 0.96750 1.00809 0.91534 1.21443 0.99313 0.93488 0.98324 1.21124 0.95335 0.96476 0.98325 1.23016 0.98061 0.95476 0.90908 1.45893 1.09806 1.05145 1.75545 1.17292 0.93288 0.80078 0.90005 1.25331 0.91104 1.10758 0.96296 1.74749 1.23238 1.20137 1.05809 1.77907 1.14934 1.21864 1.04186 1.77875 1.00458 1.17880 1.22866 1.74639 1.30702 1.22000 0.96714 1.19893 0.94102 0.97003 0.96095 1.20961 0.93364 0.98964 0.98410 1.21063 0.99631 0.95457 0.97933 1.21072 0.95275 0.98997 0.99209 1.21046 0.93999 0.98464 1.00574 1.21018 0.99989 0.94583 0.96596 0.88499 0.88145 0.88055 0.80992 0.82067 0.82517 0.83350 0.82380 0.76952 0.88147 0.85862 0.86276 0.86500 0.86226 0.85792 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 60. 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 -0.52 -13.06 15.10 -8.06 -0.12 -13.19 16 2 C 0.52 10.33 7.67 -10.99 -0.08 10.25 16 3 C -0.16 -2.23 5.39 -27.88 -0.15 -2.38 16 4 C 0.13 1.92 3.12 -27.97 -0.09 1.84 16 5 O -0.35 -7.52 13.97 -63.28 -0.88 -8.41 16 6 O -0.58 -11.67 18.54 -56.58 -1.05 -12.72 16 7 C 0.23 2.77 10.27 -38.81 -0.40 2.37 16 8 C -0.12 -0.93 10.09 -39.33 -0.40 -1.33 16 9 C -0.09 -0.35 10.04 -39.59 -0.40 -0.75 16 10 C -0.11 -0.39 10.04 -39.48 -0.40 -0.79 16 11 C -0.09 -0.54 10.04 -39.63 -0.40 -0.94 16 12 C -0.07 -0.76 5.56 -104.35 -0.58 -1.34 16 13 N -0.71 -13.72 5.01 -56.07 -0.28 -14.00 16 14 C 0.30 6.83 2.71 -70.23 -0.19 6.64 16 15 C 0.05 1.39 7.16 -155.99 -1.12 0.28 16 16 N -0.37 -12.21 12.45 32.58 0.41 -11.80 16 17 N -0.20 -6.73 13.46 60.35 0.81 -5.91 16 18 N -0.20 -6.69 13.46 60.35 0.81 -5.87 16 19 N -0.38 -11.61 12.45 32.58 0.41 -11.20 16 20 C -0.07 -1.33 4.94 -104.63 -0.52 -1.85 16 21 C -0.10 -1.70 9.05 -39.58 -0.36 -2.05 16 22 C -0.12 -1.79 10.05 -39.58 -0.40 -2.19 16 23 C -0.13 -1.75 10.05 -39.58 -0.40 -2.15 16 24 C -0.12 -1.80 10.05 -39.58 -0.40 -2.19 16 25 C -0.10 -1.80 9.67 -39.59 -0.38 -2.18 16 26 H 0.10 0.89 8.14 -51.93 -0.42 0.46 16 27 H 0.10 1.45 8.14 -51.93 -0.42 1.03 16 28 H 0.10 1.52 7.93 -51.93 -0.41 1.11 16 29 H 0.35 6.56 9.30 45.56 0.42 6.98 16 30 H 0.16 1.04 8.06 -52.49 -0.42 0.62 16 31 H 0.16 0.13 8.06 -52.48 -0.42 -0.29 16 32 H 0.15 0.09 8.06 -52.49 -0.42 -0.34 16 33 H 0.16 0.49 8.06 -52.49 -0.42 0.07 16 34 H 0.40 6.28 6.89 -40.82 -0.28 6.00 16 35 H 0.10 2.37 7.44 -51.93 -0.39 1.99 16 36 H 0.12 2.07 6.94 -52.48 -0.36 1.71 16 37 H 0.12 1.41 8.06 -52.48 -0.42 0.98 16 38 H 0.12 1.25 8.06 -52.48 -0.42 0.83 16 39 H 0.12 1.41 8.06 -52.48 -0.42 0.99 16 40 H 0.12 2.07 8.04 -52.48 -0.42 1.64 16 LS Contribution 359.55 15.07 5.42 5.42 Total: -1.00 -46.29 359.55 -6.38 -52.67 By element: Atomic # 1 Polarization: 29.04 SS G_CDS: -5.25 Total: 23.79 kcal Atomic # 6 Polarization: 7.87 SS G_CDS: -6.65 Total: 1.23 kcal Atomic # 7 Polarization: -50.94 SS G_CDS: 2.15 Total: -48.79 kcal Atomic # 8 Polarization: -32.26 SS G_CDS: -2.05 Total: -34.32 kcal Total LS contribution 5.42 Total: 5.42 kcal Total: -46.29 -6.38 -52.67 kcal The number of atoms in the molecule is 40 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. REAL300019838209.mol2 41 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 249.580 kcal (2) G-P(sol) polarization free energy of solvation -46.293 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 203.286 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.377 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.670 kcal (6) G-S(sol) free energy of system = (1) + (5) 196.910 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.71 seconds