Wall clock time and date at job start Mon Jan 13 2020 19:34:39 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 1.21531 * 1 3 3 N 1.34771 * 120.00544 * 2 1 4 4 C 1.39848 * 120.00104 * 354.72801 * 3 2 1 5 5 C 1.38984 * 120.09594 * 146.86853 * 4 3 2 6 6 C 1.38254 * 120.48834 * 180.02562 * 5 4 3 7 7 C 1.38094 * 120.15080 * 359.94607 * 6 5 4 8 8 C 1.50458 * 120.25969 * 179.76572 * 7 6 5 9 9 C 1.52590 * 111.17878 * 157.00786 * 8 7 6 10 10 O 1.43317 * 110.33672 * 55.87232 * 9 8 7 11 Xx 1.43355 * 111.34445 * 294.33669 * 10 9 8 12 11 O 1.41999 * 122.02949 * 221.27341 * 11 10 9 13 12 C 1.39542 * 119.45522 * 359.94613 * 7 6 5 14 13 C 1.38723 * 120.65747 * 359.89784 * 13 7 6 15 14 C 1.48070 * 119.99751 * 180.02562 * 2 1 3 16 15 C 1.39405 * 119.57979 * 359.97438 * 15 2 1 17 16 C 1.38345 * 119.19302 * 180.02562 * 16 15 2 18 17 C 1.39834 * 118.37382 * 0.02562 * 17 16 15 19 18 C 1.47995 * 120.45098 * 179.97438 * 18 17 16 20 19 N 1.33409 * 126.74672 * 179.97438 * 19 18 17 21 20 N 1.28922 * 107.47920 * 179.97438 * 20 19 18 22 21 N 1.28699 * 109.27035 * 0.02562 * 21 20 19 23 22 N 1.28927 * 109.26637 * 359.97438 * 22 21 20 24 23 C 1.39813 * 119.09601 * 0.24849 * 18 17 16 25 24 N 1.31329 * 120.71900 * 359.50149 * 24 18 17 26 25 H 0.96997 * 120.00064 * 174.72655 * 3 2 1 27 26 H 1.07995 * 119.75499 * 0.06434 * 5 4 3 28 27 H 1.07992 * 119.92643 * 179.97438 * 6 5 4 29 28 H 1.09009 * 109.13534 * 277.44106 * 8 7 6 30 29 H 1.08997 * 109.13883 * 36.62600 * 8 7 6 31 30 H 1.09005 * 109.32142 * 176.13908 * 9 8 7 32 31 H 1.08997 * 109.32850 * 295.60046 * 9 8 7 33 32 H 0.96704 * 114.00523 * 0.02562 * 12 11 10 34 33 H 1.07996 * 120.28082 * 180.11696 * 14 13 7 35 34 H 1.08002 * 120.40321 * 0.02562 * 16 15 2 36 35 H 1.07999 * 120.81184 * 179.97438 * 17 16 15 37 36 H 1.07995 * 119.64327 * 179.74549 * 24 18 17 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 1.2153 0.0000 0.0000 3 7 1.8893 1.1671 0.0000 4 6 1.1946 2.3757 -0.1113 5 6 1.6664 3.5127 0.5340 6 6 0.9858 4.7116 0.4299 7 6 -0.1715 4.7895 -0.3195 8 6 -0.9170 6.0917 -0.4301 9 6 -1.7828 6.1263 -1.6861 10 8 -2.6785 5.0076 -1.7045 11 8 -2.4193 2.7166 -2.6609 12 6 -0.6457 3.6497 -0.9700 13 6 0.0345 2.4447 -0.8719 14 6 1.9556 -1.2824 -0.0006 15 6 1.2497 -2.4845 -0.0006 16 6 1.9494 -3.6779 -0.0006 17 6 3.3469 -3.6288 0.0000 18 6 4.1413 -4.8776 0.0006 19 7 5.4716 -4.9772 0.0007 20 7 5.7659 -6.2324 0.0018 21 7 4.6800 -6.9232 0.0019 22 7 3.6678 -6.1247 0.0014 23 6 3.9835 -2.3841 0.0058 24 7 3.2838 -1.2727 0.0009 25 1 2.8562 1.1688 0.0772 26 1 2.5717 3.4594 1.1205 27 1 1.3603 5.5894 0.9354 28 1 -1.5535 6.2146 0.4463 29 1 -0.2000 6.9118 -0.4686 30 1 -2.3600 7.0509 -1.7009 31 1 -1.1421 6.0900 -2.5671 32 1 -3.2402 2.9146 -3.1320 33 1 -0.3369 1.5667 -1.3794 34 1 0.1697 -2.4841 -0.0006 35 1 1.4291 -4.6243 -0.0001 36 1 5.0624 -2.3359 0.0104 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300019841813.mol2 37 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 19:34:39 Heat of formation + Delta-G solvation = 192.269902 kcal Electronic energy + Delta-G solvation = -26884.200074 eV Core-core repulsion = 22605.383224 eV Total energy + Delta-G solvation = -4278.816850 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 324.111 amu Computer time = 1.37 seconds Orbital eigenvalues (eV) -41.39004 -41.23716 -39.97813 -38.83530 -36.30680 -34.78173 -33.06886 -32.01692 -31.85372 -31.64353 -31.26547 -30.93061 -29.16133 -28.09390 -25.13901 -23.62201 -23.43210 -23.31830 -21.52742 -20.97791 -20.62564 -20.18295 -18.58253 -17.55898 -16.71621 -16.16886 -16.09940 -15.63141 -15.48292 -15.35434 -15.01844 -14.59785 -14.46810 -14.42515 -14.13370 -13.93929 -13.77957 -13.50481 -13.26762 -12.94592 -12.75691 -12.68489 -12.37569 -12.24825 -11.96589 -10.98014 -10.67769 -10.50359 -10.31638 -10.00313 -9.88393 -9.75789 -9.62475 -9.38056 -9.27901 -8.84107 -8.78758 -8.75291 -8.66862 -7.62961 -5.47462 -1.96223 0.19502 0.41999 0.69212 1.41274 2.36405 2.46325 2.86825 3.70420 3.84863 3.86752 3.96421 4.18407 4.23606 4.27365 4.42641 4.46719 4.70350 4.74244 4.84788 4.88214 5.01394 5.06689 5.11420 5.16289 5.21743 5.37958 5.43375 5.45508 5.49876 5.58937 5.69902 5.85715 6.06381 6.14233 6.20351 6.33818 6.72266 6.84762 7.06701 7.48199 7.50628 7.55396 7.60049 7.91467 8.14017 10.92435 Molecular weight = 324.11amu Principal moments of inertia in cm(-1) A = 0.030636 B = 0.002346 C = 0.002221 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 913.740632 B =11929.933024 C =12603.294174 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.506 6.506 2 C 0.584 3.416 3 N -0.655 5.655 4 C 0.196 3.804 5 C -0.139 4.139 6 C -0.058 4.058 7 C -0.106 4.106 8 C -0.102 4.102 9 C 0.046 3.954 10 O -0.434 6.434 11 O -0.602 6.602 12 C 0.258 3.742 13 C -0.121 4.121 14 C 0.034 3.966 15 C -0.095 4.095 16 C -0.076 4.076 17 C 0.041 3.959 18 C 0.065 3.935 19 N -0.357 5.357 20 N -0.181 5.181 21 N -0.182 5.182 22 N -0.357 5.357 23 C 0.112 3.888 24 N -0.457 5.457 25 H 0.432 0.568 26 H 0.156 0.844 27 H 0.164 0.836 28 H 0.091 0.909 29 H 0.092 0.908 30 H 0.110 0.890 31 H 0.057 0.943 32 H 0.341 0.659 33 H 0.178 0.822 34 H 0.148 0.852 35 H 0.151 0.849 36 H 0.173 0.827 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.135 27.302 2.061 28.058 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 -0.379 6.379 2 C 0.373 3.627 3 N -0.302 5.302 4 C 0.099 3.901 5 C -0.159 4.159 6 C -0.077 4.077 7 C -0.108 4.108 8 C -0.139 4.139 9 C -0.038 4.038 10 O -0.374 6.374 11 O -0.431 6.431 12 C 0.243 3.757 13 C -0.141 4.141 14 C -0.104 4.104 15 C -0.116 4.116 16 C -0.103 4.103 17 C 0.035 3.965 18 C -0.212 4.212 19 N -0.224 5.224 20 N -0.172 5.172 21 N -0.173 5.173 22 N -0.224 5.224 23 C -0.051 4.051 24 N -0.168 5.168 25 H 0.272 0.728 26 H 0.174 0.826 27 H 0.181 0.819 28 H 0.110 0.890 29 H 0.110 0.890 30 H 0.126 0.874 31 H 0.074 0.926 32 H 0.176 0.824 33 H 0.195 0.805 34 H 0.165 0.835 35 H 0.168 0.832 36 H 0.190 0.810 Dipole moment (debyes) X Y Z Total from point charges -5.523 26.700 2.386 27.370 hybrid contribution -1.404 -0.063 -0.666 1.555 sum -6.927 26.638 1.721 27.577 Atomic orbital electron populations 1.90851 1.12875 1.86897 1.47288 1.18174 0.86680 0.82967 0.74887 1.43413 1.12052 1.02821 1.71879 1.17271 0.91857 0.86973 0.93953 1.21304 1.02775 0.91470 1.00346 1.20734 0.90694 0.98798 0.97430 1.20208 0.96127 0.96421 0.98001 1.21466 0.98221 0.92795 1.01407 1.22424 0.93189 0.93240 0.94906 1.95046 1.25834 1.21070 1.95437 1.93547 1.44922 1.36062 1.68612 1.29486 0.65360 0.92305 0.88577 1.21228 0.93997 0.99243 0.99635 1.20459 0.90483 0.92241 1.07176 1.21934 1.01852 0.91141 0.96705 1.21724 0.93088 0.98939 0.96583 1.18869 0.92519 0.91594 0.93501 1.23703 0.90405 0.92429 1.14618 1.75087 1.12136 1.14309 1.20849 1.77958 1.23073 0.96341 1.19832 1.77970 0.92973 1.26423 1.19886 1.75101 1.27448 0.99107 1.20725 1.22845 1.00635 0.85667 0.95976 1.67387 1.06354 1.32120 1.10926 0.72781 0.82617 0.81867 0.89041 0.88994 0.87400 0.92570 0.82417 0.80469 0.83474 0.83152 0.80969 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -0.51 -8.01 14.00 5.34 0.07 -7.93 16 2 C 0.58 7.88 7.55 -12.23 -0.09 7.78 16 3 N -0.65 -6.54 5.32 -10.63 -0.06 -6.60 16 4 C 0.20 1.80 6.28 -83.68 -0.53 1.28 16 5 C -0.14 -0.76 9.94 -39.30 -0.39 -1.15 16 6 C -0.06 -0.27 9.72 -39.63 -0.39 -0.65 16 7 C -0.11 -0.82 5.79 -104.31 -0.60 -1.42 16 8 C -0.10 -0.63 5.95 -28.21 -0.17 -0.79 16 9 C 0.05 0.42 7.08 36.95 0.26 0.68 16 10 O -0.43 -6.59 14.34 -57.22 -0.82 -7.41 16 11 O -0.60 -10.89 17.84 -57.22 -1.02 -11.91 16 12 C 0.26 3.05 9.44 -38.92 -0.37 2.68 16 13 C -0.12 -1.45 8.47 -39.16 -0.33 -1.78 16 14 C 0.03 0.50 6.75 -82.97 -0.56 -0.06 16 15 C -0.10 -1.45 9.61 -39.11 -0.38 -1.83 16 16 C -0.08 -1.32 9.83 -38.95 -0.38 -1.71 16 17 C 0.04 0.83 5.90 -104.71 -0.62 0.21 16 18 C 0.06 1.66 7.96 -155.67 -1.24 0.42 16 19 N -0.36 -9.80 12.20 32.21 0.39 -9.41 16 20 N -0.18 -5.32 13.44 60.35 0.81 -4.50 16 21 N -0.18 -5.36 13.44 60.35 0.81 -4.55 16 22 N -0.36 -9.94 12.25 32.21 0.39 -9.55 16 23 C 0.11 1.95 10.87 -17.18 -0.19 1.76 16 24 N -0.46 -6.84 9.52 -9.51 -0.09 -6.93 16 25 H 0.43 3.45 8.14 -40.82 -0.33 3.12 16 26 H 0.16 0.41 8.06 -52.49 -0.42 -0.02 16 27 H 0.16 0.14 8.06 -52.49 -0.42 -0.29 16 28 H 0.09 0.53 8.14 -51.92 -0.42 0.11 16 29 H 0.09 0.25 8.12 -51.93 -0.42 -0.17 16 30 H 0.11 0.73 8.14 -51.93 -0.42 0.31 16 31 H 0.06 0.50 8.14 -51.93 -0.42 0.08 16 32 H 0.34 5.18 9.26 45.56 0.42 5.60 16 33 H 0.18 2.61 6.39 -52.49 -0.34 2.27 16 34 H 0.15 2.00 7.63 -52.49 -0.40 1.60 16 35 H 0.15 2.60 7.96 -52.49 -0.42 2.18 16 36 H 0.17 2.89 7.89 -52.49 -0.41 2.48 16 LS Contribution 329.43 15.07 4.96 4.96 Total: -1.00 -36.61 329.43 -4.52 -41.13 By element: Atomic # 1 Polarization: 21.29 SS G_CDS: -4.01 Total: 17.27 kcal Atomic # 6 Polarization: 11.39 SS G_CDS: -5.96 Total: 5.42 kcal Atomic # 7 Polarization: -43.80 SS G_CDS: 2.26 Total: -41.54 kcal Atomic # 8 Polarization: -25.49 SS G_CDS: -1.77 Total: -27.26 kcal Total LS contribution 4.96 Total: 4.96 kcal Total: -36.61 -4.52 -41.13 kcal The number of atoms in the molecule is 36 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. REAL300019841813.mol2 37 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 233.401 kcal (2) G-P(sol) polarization free energy of solvation -36.613 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 196.787 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.518 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -41.131 kcal (6) G-S(sol) free energy of system = (1) + (5) 192.270 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.37 seconds