Wall clock time and date at job start Tue Jan 14 2020 11:31:54 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 C 2 2 C 1.52997 * 1 3 3 C 1.50701 * 109.55289 * 2 1 4 4 O 1.21930 * 120.00055 * 240.12912 * 3 2 1 5 5 O 1.21917 * 120.00430 * 60.12913 * 3 2 1 6 6 C 1.53295 * 109.51256 * 120.12437 * 2 1 3 7 7 N 1.47149 * 108.38499 * 67.62590 * 6 2 1 8 8 C 1.34778 * 120.97864 * 230.51108 * 7 6 2 9 9 O 1.21578 * 120.00453 * 5.26339 * 8 7 6 10 10 N 1.34781 * 119.99779 * 185.26178 * 8 7 6 11 11 C 1.39186 * 119.99834 * 184.70443 * 10 8 7 12 12 C 1.35160 * 120.00837 * 325.00937 * 11 10 8 13 13 C 1.40131 * 122.27762 * 180.02562 * 12 11 10 14 14 C 1.34667 * 122.50685 * 359.71682 * 13 12 11 15 15 C 1.47646 * 120.34968 * 0.02562 * 14 13 12 16 16 C 1.48117 * 117.50420 * 359.97438 * 15 14 13 17 17 N 1.32243 * 116.67065 * 179.97438 * 16 15 14 18 Xx 1.67111 * 100.50459 * 359.97438 * 17 16 15 19 18 N 1.32736 * 125.96576 * 179.97438 * 15 14 13 20 19 C 1.47148 * 118.03787 * 50.78192 * 7 6 2 21 20 C 1.53715 * 108.16215 * 309.16409 * 20 7 6 22 21 O 1.42959 * 109.15134 * 52.53354 * 21 20 7 23 22 H 1.09010 * 109.47179 * 299.87516 * 1 2 3 24 23 H 1.08990 * 109.47406 * 59.87355 * 1 2 3 25 24 H 1.09003 * 109.46947 * 179.87845 * 1 2 3 26 25 H 1.08995 * 109.68691 * 307.89525 * 6 2 1 27 26 H 1.09006 * 109.71251 * 187.36225 * 6 2 1 28 27 H 0.96997 * 119.99928 * 4.70037 * 10 8 7 29 28 H 1.07997 * 118.85826 * 359.75158 * 12 11 10 30 29 H 1.08004 * 118.74282 * 179.74857 * 13 12 11 31 30 H 1.07999 * 119.82446 * 180.02562 * 14 13 12 32 31 H 1.09000 * 109.68517 * 68.93644 * 20 7 6 33 32 H 1.08996 * 109.68518 * 189.49385 * 20 7 6 34 33 H 1.09005 * 109.65322 * 292.57059 * 21 20 7 35 34 H 1.08997 * 109.44638 * 172.37660 * 21 20 7 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0343 1.4201 0.0000 4 8 2.7339 1.8186 -0.9157 5 8 1.7429 2.1706 0.9155 6 6 2.0420 -0.7252 1.2498 7 7 1.6960 -2.1507 1.1336 8 6 1.0717 -2.7971 2.1381 9 8 0.7004 -2.1820 3.1189 10 7 0.8589 -4.1254 2.0552 11 6 0.1287 -4.7763 3.0454 12 6 0.2242 -4.3722 4.3316 13 6 -0.4886 -4.9932 5.3660 14 6 -1.3207 -6.0299 5.1506 15 6 -1.5145 -6.5600 3.7862 16 6 -0.7649 -5.9095 2.6868 17 7 -0.9503 -6.3977 1.4719 18 7 -2.3031 -7.5727 3.4481 19 6 2.0572 -2.8511 -0.1090 20 6 1.5397 -2.0210 -1.2947 21 8 2.0075 -0.6763 -1.1655 22 1 -0.3634 0.5119 0.8912 23 1 -0.3634 0.5157 -0.8887 24 1 -0.3633 -1.0277 -0.0022 25 1 1.5705 -0.3041 2.1376 26 1 3.1241 -0.6148 1.3215 27 1 1.2145 -4.6277 1.3055 28 1 0.8757 -3.5448 4.5710 29 1 -0.3663 -4.6261 6.3743 30 1 -1.8492 -6.4759 5.9802 31 1 3.1407 -2.9510 -0.1726 32 1 1.5957 -3.8384 -0.1214 33 1 0.4496 -2.0283 -1.2994 34 1 1.9113 -2.4478 -2.2262 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 REAL300013458649.mol2 35 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 11:31:54 Heat of formation + Delta-G solvation = 34.705074 kcal Electronic energy + Delta-G solvation = -25162.893314 eV Core-core repulsion = 21215.973871 eV Total energy + Delta-G solvation = -3946.919443 eV No. of doubly occupied orbitals = 55 Molecular weight (most abundant/longest-lived isotopes) = 289.112 amu Computer time = 3.18 seconds Orbital eigenvalues (eV) -41.16159 -39.46549 -38.36152 -36.64905 -35.41998 -34.75481 -34.28682 -32.46320 -32.03225 -31.46164 -29.05725 -28.52705 -26.36316 -25.51707 -23.89406 -22.54529 -21.37110 -20.88449 -19.47298 -18.58566 -17.97111 -17.19008 -16.29032 -16.05505 -15.80880 -15.51873 -15.31112 -14.76338 -14.37299 -14.24207 -14.14306 -13.93719 -13.49332 -13.24202 -13.11474 -12.74246 -12.60662 -12.39490 -12.27358 -11.85822 -11.77858 -11.59099 -11.37170 -11.18684 -10.83731 -10.38485 -10.23375 -10.05619 -9.58695 -8.42291 -8.29588 -8.10630 -7.72653 -7.60111 -7.13249 -1.99131 -0.56324 1.32611 1.60597 2.16111 2.81478 3.15665 3.33800 3.61100 4.07189 4.23163 4.32078 4.67414 4.77191 4.89103 4.94636 5.13493 5.21022 5.26999 5.48217 5.53756 5.56620 5.70085 5.80663 5.84085 5.92466 5.99783 6.01425 6.10520 6.17925 6.24836 6.31863 6.50456 6.53797 6.59958 6.84636 6.87867 7.56676 7.88393 8.23802 10.38914 10.83735 Molecular weight = 289.11amu Principal moments of inertia in cm(-1) A = 0.029338 B = 0.004587 C = 0.004224 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 954.164570 B = 6102.437694 C = 6626.473653 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.151 4.151 2 C 0.034 3.966 3 C 0.516 3.484 4 O -0.669 6.669 5 O -0.681 6.681 6 C 0.123 3.877 7 N -0.613 5.613 8 C 0.707 3.293 9 O -0.558 6.558 10 N -0.670 5.670 11 C 0.226 3.774 12 C -0.127 4.127 13 C -0.019 4.019 14 C -0.112 4.112 15 C 0.187 3.813 16 C 0.152 3.848 17 N -0.367 5.367 18 N -0.308 5.308 19 C 0.072 3.928 20 C 0.036 3.964 21 O -0.340 6.340 22 H 0.071 0.929 23 H 0.057 0.943 24 H 0.041 0.959 25 H 0.109 0.891 26 H 0.074 0.926 27 H 0.411 0.589 28 H 0.168 0.832 29 H 0.154 0.846 30 H 0.164 0.836 31 H 0.084 0.916 32 H 0.076 0.924 33 H 0.053 0.947 34 H 0.100 0.900 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.231 -18.544 10.144 21.382 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 C -0.209 4.209 2 C -0.009 4.009 3 C 0.348 3.652 4 O -0.582 6.582 5 O -0.597 6.597 6 C 0.002 3.998 7 N -0.350 5.350 8 C 0.409 3.591 9 O -0.433 6.433 10 N -0.319 5.319 11 C 0.121 3.879 12 C -0.154 4.154 13 C -0.043 4.043 14 C -0.137 4.137 15 C -0.044 4.044 16 C -0.083 4.083 17 N -0.123 5.123 18 N -0.065 5.065 19 C -0.052 4.052 20 C -0.042 4.042 21 O -0.258 6.258 22 H 0.090 0.910 23 H 0.076 0.924 24 H 0.060 0.940 25 H 0.128 0.872 26 H 0.093 0.907 27 H 0.250 0.750 28 H 0.186 0.814 29 H 0.171 0.829 30 H 0.182 0.818 31 H 0.102 0.898 32 H 0.094 0.906 33 H 0.071 0.929 34 H 0.118 0.882 Dipole moment (debyes) X Y Z Total from point charges -4.322 -19.254 8.760 21.590 hybrid contribution 0.030 -0.503 0.116 0.517 sum -4.292 -19.756 8.876 22.080 Atomic orbital electron populations 1.22047 0.95582 1.00228 1.03035 1.23788 0.94449 0.99227 0.83436 1.17604 0.79954 0.83261 0.84411 1.90669 1.46213 1.77851 1.43431 1.90707 1.68392 1.56566 1.44020 1.22232 1.00811 0.75787 1.00994 1.47545 1.60409 1.12143 1.14879 1.15705 0.79302 0.80221 0.83874 1.90928 1.55496 1.65417 1.31482 1.42693 1.54024 1.07891 1.27261 1.17462 0.90106 0.92087 0.88247 1.21029 1.02584 1.02056 0.89764 1.20942 0.91452 0.91635 1.00265 1.21745 1.05093 0.99514 0.87374 1.26339 0.89752 0.94500 0.93779 1.25155 0.93135 0.97303 0.92742 1.87835 1.18856 1.02046 1.03587 1.87969 1.13521 1.07496 0.97509 1.22569 1.01684 0.95540 0.85392 1.22971 0.98919 0.85560 0.96768 1.88288 1.71232 1.22281 1.43955 0.90958 0.92429 0.93958 0.87230 0.90724 0.74997 0.81440 0.82879 0.81826 0.89819 0.90590 0.92917 0.88229 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 77. 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 C -0.15 -3.36 8.01 37.16 0.30 -3.06 16 2 C 0.03 0.83 1.02 -91.62 -0.09 0.74 16 3 C 0.52 16.53 6.80 36.01 0.24 16.77 16 4 O -0.67 -23.80 17.40 -26.63 -0.46 -24.27 16 5 O -0.68 -23.33 17.72 -20.22 -0.36 -23.69 16 6 C 0.12 2.61 5.22 -3.54 -0.02 2.59 16 7 N -0.61 -10.09 2.53 -177.75 -0.45 -10.54 16 8 C 0.71 10.87 8.13 -86.91 -0.71 10.16 16 9 O -0.56 -9.85 13.20 5.30 0.07 -9.78 16 10 N -0.67 -8.00 5.20 -12.63 -0.07 -8.07 16 11 C 0.23 2.50 6.52 -81.29 -0.53 1.97 16 12 C -0.13 -1.16 8.54 -39.97 -0.34 -1.51 16 13 C -0.02 -0.11 9.83 -40.14 -0.39 -0.50 16 14 C -0.11 -0.70 10.27 -37.01 -0.38 -1.08 16 15 C 0.19 1.97 7.36 -79.58 -0.59 1.38 16 16 C 0.15 1.82 7.34 -79.31 -0.58 1.23 16 17 N -0.37 -5.21 19.00 35.14 0.67 -4.54 16 18 N -0.31 -3.93 19.05 34.97 0.67 -3.27 16 19 C 0.07 0.96 6.55 -3.32 -0.02 0.94 16 20 C 0.04 0.59 6.61 37.53 0.25 0.83 16 21 O -0.34 -7.86 9.76 -55.05 -0.54 -8.40 16 22 H 0.07 1.65 8.10 -51.92 -0.42 1.23 16 23 H 0.06 1.28 8.14 -51.93 -0.42 0.86 16 24 H 0.04 0.82 6.11 -51.93 -0.32 0.50 16 25 H 0.11 2.47 7.06 -51.93 -0.37 2.10 16 26 H 0.07 1.59 8.14 -51.93 -0.42 1.17 16 27 H 0.41 4.18 6.48 -40.82 -0.26 3.92 16 28 H 0.17 1.74 6.03 -52.49 -0.32 1.43 16 29 H 0.15 0.36 8.06 -52.48 -0.42 -0.07 16 30 H 0.16 0.53 8.06 -52.49 -0.42 0.11 16 31 H 0.08 1.03 8.14 -51.93 -0.42 0.61 16 32 H 0.08 0.76 5.87 -51.93 -0.30 0.45 16 33 H 0.05 0.84 6.25 -51.93 -0.32 0.52 16 34 H 0.10 1.31 8.14 -51.93 -0.42 0.88 16 LS Contribution 290.63 15.07 4.38 4.38 Total: -1.00 -40.18 290.63 -3.81 -43.99 By element: Atomic # 1 Polarization: 18.56 SS G_CDS: -4.85 Total: 13.71 kcal Atomic # 6 Polarization: 33.34 SS G_CDS: -2.86 Total: 30.47 kcal Atomic # 7 Polarization: -27.23 SS G_CDS: 0.82 Total: -26.42 kcal Atomic # 8 Polarization: -64.85 SS G_CDS: -1.29 Total: -66.13 kcal Total LS contribution 4.38 Total: 4.38 kcal Total: -40.18 -3.81 -43.99 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. REAL300013458649.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 78.692 kcal (2) G-P(sol) polarization free energy of solvation -40.181 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 38.511 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.806 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.987 kcal (6) G-S(sol) free energy of system = (1) + (5) 34.705 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.18 seconds