Wall clock time and date at job start Tue Jan 14 2020 11:16:49 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 1.22290 * 1 3 3 O 1.22296 * 119.99882 * 2 1 4 4 C 1.47536 * 119.99655 * 180.02562 * 2 1 3 5 5 C 1.39696 * 120.16591 * 0.29158 * 4 2 1 6 6 C 1.37933 * 119.84256 * 180.28175 * 5 4 2 7 7 C 1.38359 * 120.15898 * 359.71468 * 6 5 4 8 8 C 1.38413 * 120.31916 * 359.97438 * 7 6 5 9 9 C 1.37893 * 120.15964 * 0.02562 * 8 7 6 10 10 C 1.50698 * 120.08104 * 180.02562 * 9 8 7 11 11 N 1.46499 * 109.47106 * 259.99986 * 10 9 8 12 12 C 1.34775 * 120.00004 * 180.02562 * 11 10 9 13 13 O 1.21588 * 120.00021 * 359.97438 * 12 11 10 14 14 N 1.34776 * 119.99874 * 180.02562 * 12 11 10 15 15 C 1.39190 * 119.99578 * 185.67377 * 14 12 11 16 16 C 1.35159 * 120.01351 * 25.08834 * 15 14 12 17 17 C 1.40121 * 122.28558 * 179.97438 * 16 15 14 18 18 C 1.34676 * 122.50273 * 0.03983 * 17 16 15 19 19 C 1.47641 * 120.34772 * 359.95810 * 18 17 16 20 20 C 1.48106 * 117.50832 * 0.02562 * 19 18 17 21 21 N 1.32252 * 116.67686 * 179.97438 * 20 19 18 22 Xx 1.67114 * 100.50001 * 359.97438 * 21 20 19 23 22 N 1.32736 * 125.96175 * 179.97438 * 19 18 17 24 23 H 1.08007 * 120.07469 * 359.97438 * 5 4 2 25 24 H 1.07997 * 119.92459 * 179.74438 * 6 5 4 26 25 H 1.08004 * 119.84398 * 179.97438 * 7 6 5 27 26 H 1.07999 * 119.91646 * 179.97438 * 8 7 6 28 27 H 1.09001 * 109.47027 * 139.99843 * 10 9 8 29 28 H 1.09004 * 109.47130 * 19.99950 * 10 9 8 30 29 H 0.96996 * 120.00055 * 0.02562 * 11 10 9 31 30 H 0.96996 * 120.00138 * 5.67533 * 14 12 11 32 31 H 1.08008 * 118.85454 * 0.02562 * 16 15 14 33 32 H 1.07998 * 118.75274 * 180.02562 * 17 16 15 34 33 H 1.07998 * 119.82444 * 179.97438 * 18 17 16 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 1.2229 0.0000 0.0000 3 8 1.8344 1.0591 0.0000 4 6 1.9605 -1.2777 -0.0006 5 6 1.2655 -2.4895 -0.0073 6 6 1.9618 -3.6802 -0.0019 7 6 3.3453 -3.6763 0.0042 8 6 4.0407 -2.4796 0.0043 9 6 3.3579 -1.2816 -0.0010 10 6 4.1169 0.0204 -0.0014 11 7 4.1507 0.5663 1.3576 12 6 4.7797 1.7335 1.5995 13 8 5.3195 2.3331 0.6899 14 7 4.8112 2.2355 2.8499 15 6 5.3564 3.4952 3.0805 16 6 5.3865 4.4110 2.0869 17 6 5.9233 5.6928 2.2665 18 6 6.4462 6.1007 3.4386 19 6 6.4716 5.1907 4.6010 20 6 5.9059 3.8340 4.4201 21 7 5.9375 3.0324 5.4716 22 7 6.9580 5.4749 5.8029 23 1 0.1854 -2.4940 -0.0116 24 1 1.4258 -4.6178 -0.0029 25 1 3.8854 -4.6116 0.0088 26 1 5.1207 -2.4841 0.0095 27 1 3.6221 0.7291 -0.6655 28 1 5.1354 -0.1529 -0.3488 29 1 3.7204 0.0878 2.0833 30 1 4.4540 1.7189 3.5891 31 1 4.9819 4.1459 1.1212 32 1 5.9176 6.3798 1.4332 33 1 6.8490 7.0987 3.5288 RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300013458614.mol2 34 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:16:49 Heat of formation + Delta-G solvation = 90.149875 kcal Electronic energy + Delta-G solvation = -24152.620670 eV Core-core repulsion = 20297.646884 eV Total energy + Delta-G solvation = -3854.973786 eV No. of doubly occupied orbitals = 55 Molecular weight (most abundant/longest-lived isotopes) = 295.097 amu Computer time = 4.68 seconds Orbital eigenvalues (eV) -40.61832 -39.09635 -38.36742 -36.49899 -35.30419 -34.53670 -34.11000 -32.46546 -31.84991 -30.66407 -30.13433 -28.52352 -25.95085 -25.20029 -22.74584 -22.10994 -21.13274 -20.79809 -20.05054 -18.59229 -18.28732 -17.21557 -16.00118 -15.77225 -15.67524 -15.19843 -14.82366 -14.73789 -14.54492 -14.02926 -13.77594 -13.76082 -13.36493 -13.17086 -13.06572 -12.74849 -12.39236 -12.32157 -12.16616 -11.88623 -11.72589 -11.38588 -11.02739 -10.92423 -10.41768 -10.07399 -9.80850 -8.66150 -8.36924 -8.13240 -8.10647 -7.82789 -7.68750 -7.59295 -7.25885 -1.80654 -0.33995 1.54263 1.69214 1.85056 1.87007 2.62203 3.15004 3.53241 3.70795 4.11339 4.28807 4.42719 4.51612 4.95451 5.07644 5.24477 5.34315 5.42421 5.49925 5.69109 5.80052 5.83015 5.91881 5.93056 6.03452 6.08427 6.21732 6.29155 6.41026 6.51466 6.64157 6.76058 6.80928 6.87472 6.92452 6.99605 7.10291 7.34386 7.57621 8.09385 8.68633 10.33981 10.73804 Molecular weight = 295.10amu Principal moments of inertia in cm(-1) A = 0.025190 B = 0.003789 C = 0.003626 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1111.301101 B = 7387.755821 C = 7720.429213 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.685 6.685 2 C 0.516 3.484 3 O -0.666 6.666 4 C -0.119 4.119 5 C -0.090 4.090 6 C -0.131 4.131 7 C -0.133 4.133 8 C -0.120 4.120 9 C -0.086 4.086 10 C 0.183 3.817 11 N -0.695 5.695 12 C 0.710 3.290 13 O -0.567 6.567 14 N -0.666 5.666 15 C 0.248 3.752 16 C -0.164 4.164 17 C 0.003 3.997 18 C -0.137 4.137 19 C 0.197 3.803 20 C 0.148 3.852 21 N -0.382 5.382 22 N -0.303 5.303 23 H 0.127 0.873 24 H 0.115 0.885 25 H 0.114 0.886 26 H 0.116 0.884 27 H 0.117 0.883 28 H 0.054 0.946 29 H 0.395 0.605 30 H 0.412 0.588 31 H 0.177 0.823 32 H 0.152 0.848 33 H 0.162 0.838 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.453 2.677 2.122 10.997 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 0.351 3.649 3 O -0.582 6.582 4 C -0.122 4.122 5 C -0.108 4.108 6 C -0.149 4.149 7 C -0.151 4.151 8 C -0.139 4.139 9 C -0.087 4.087 10 C 0.061 3.939 11 N -0.345 5.345 12 C 0.411 3.589 13 O -0.444 6.444 14 N -0.310 5.310 15 C 0.141 3.859 16 C -0.191 4.191 17 C -0.021 4.021 18 C -0.163 4.163 19 C -0.032 4.032 20 C -0.086 4.086 21 N -0.140 5.140 22 N -0.061 5.061 23 H 0.145 0.855 24 H 0.133 0.867 25 H 0.132 0.868 26 H 0.134 0.866 27 H 0.135 0.865 28 H 0.072 0.928 29 H 0.228 0.772 30 H 0.248 0.752 31 H 0.194 0.806 32 H 0.170 0.830 33 H 0.179 0.821 Dipole moment (debyes) X Y Z Total from point charges 11.273 2.809 3.860 12.242 hybrid contribution -0.479 -0.905 0.078 1.027 sum 10.794 1.904 3.938 11.647 Atomic orbital electron populations 1.90742 1.17429 1.90194 1.61791 1.16715 0.86008 0.84767 0.77385 1.90699 1.72947 1.33246 1.61322 1.22879 0.93829 1.00109 0.95379 1.21501 1.00678 0.91477 0.97184 1.21122 0.94308 0.97841 1.01623 1.21047 0.94349 0.97363 1.02340 1.20984 0.99178 0.92173 1.01568 1.20104 0.93672 0.94045 1.00833 1.20284 0.97457 0.92831 0.83333 1.44808 1.56260 1.21654 1.11812 1.15649 0.80142 0.81597 0.81501 1.90840 1.50674 1.60193 1.42682 1.42576 1.60733 1.17159 1.10518 1.17579 0.93993 0.85558 0.88809 1.21163 1.04376 0.91773 1.01835 1.20945 0.89570 0.95092 0.96468 1.21600 1.10091 0.97823 0.86830 1.26502 0.88212 0.93448 0.94994 1.24833 0.97113 0.91939 0.94753 1.87817 1.09766 1.04211 1.12162 1.87941 1.18881 0.86414 1.12853 0.85492 0.86717 0.86796 0.86598 0.86499 0.92793 0.77211 0.75245 0.80649 0.83049 0.82075 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 97. 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 -23.01 17.24 -20.53 -0.35 -23.36 16 2 C 0.52 15.49 7.98 34.52 0.28 15.77 16 3 O -0.67 -20.57 13.63 -20.54 -0.28 -20.85 16 4 C -0.12 -2.85 5.87 -105.00 -0.62 -3.47 16 5 C -0.09 -1.91 9.60 -39.15 -0.38 -2.28 16 6 C -0.13 -2.20 10.03 -39.65 -0.40 -2.60 16 7 C -0.13 -2.06 10.04 -39.47 -0.40 -2.45 16 8 C -0.12 -1.99 9.66 -39.64 -0.38 -2.38 16 9 C -0.09 -1.72 5.29 -104.19 -0.55 -2.27 16 10 C 0.18 3.65 4.82 -5.19 -0.03 3.62 16 11 N -0.70 -12.78 4.82 -66.41 -0.32 -13.10 16 12 C 0.71 12.68 8.33 -86.92 -0.72 11.96 16 13 O -0.57 -11.12 13.50 5.29 0.07 -11.05 16 14 N -0.67 -9.95 5.36 -12.63 -0.07 -10.02 16 15 C 0.25 3.43 6.64 -81.29 -0.54 2.89 16 16 C -0.16 -2.02 8.58 -39.97 -0.34 -2.37 16 17 C 0.00 0.02 9.83 -40.14 -0.39 -0.37 16 18 C -0.14 -1.14 10.27 -37.01 -0.38 -1.52 16 19 C 0.20 2.44 7.36 -79.59 -0.59 1.86 16 20 C 0.15 2.08 7.33 -79.31 -0.58 1.50 16 21 N -0.38 -6.15 18.95 35.14 0.67 -5.48 16 22 N -0.30 -4.30 19.05 34.97 0.67 -3.63 16 23 H 0.13 2.77 7.65 -52.48 -0.40 2.36 16 24 H 0.11 1.57 8.06 -52.49 -0.42 1.15 16 25 H 0.11 1.39 8.06 -52.48 -0.42 0.96 16 26 H 0.12 1.60 8.03 -52.49 -0.42 1.18 16 27 H 0.12 2.81 5.94 -51.93 -0.31 2.50 16 28 H 0.05 0.95 8.00 -51.93 -0.42 0.53 16 29 H 0.39 6.76 8.48 -40.82 -0.35 6.41 16 30 H 0.41 5.50 8.77 -40.82 -0.36 5.14 16 31 H 0.18 2.58 5.61 -52.48 -0.29 2.29 16 32 H 0.15 0.73 8.06 -52.49 -0.42 0.31 16 33 H 0.16 0.83 8.06 -52.49 -0.42 0.41 16 LS Contribution 298.88 15.07 4.50 4.50 Total: -1.00 -36.47 298.88 -5.37 -41.84 By element: Atomic # 1 Polarization: 27.49 SS G_CDS: -4.24 Total: 23.25 kcal Atomic # 6 Polarization: 23.90 SS G_CDS: -6.02 Total: 17.88 kcal Atomic # 7 Polarization: -33.17 SS G_CDS: 0.94 Total: -32.23 kcal Atomic # 8 Polarization: -54.69 SS G_CDS: -0.56 Total: -55.25 kcal Total LS contribution 4.50 Total: 4.50 kcal Total: -36.47 -5.37 -41.84 kcal The number of atoms in the molecule is 33 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. REAL300013458614.mol2 34 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 131.993 kcal (2) G-P(sol) polarization free energy of solvation -36.474 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 95.519 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.369 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -41.843 kcal (6) G-S(sol) free energy of system = (1) + (5) 90.150 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.68 seconds