Wall clock time and date at job start Thu Jan 16 2020 23:57:46 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 O 1.42892 * 1 3 3 C 1.42904 * 113.99832 * 2 1 4 4 C 1.50706 * 109.47128 * 180.02562 * 3 2 1 5 5 C 1.38223 * 119.87711 * 89.99975 * 4 3 2 6 6 C 1.39047 * 120.24904 * 179.97438 * 5 4 3 7 7 N 1.39708 * 119.99879 * 180.02562 * 6 5 4 8 8 C 1.46500 * 120.00320 * 180.02562 * 7 6 5 9 9 C 1.50696 * 109.47293 * 179.97438 * 8 7 6 10 10 C 1.38372 * 119.87624 * 89.99908 * 9 8 7 11 11 C 1.37974 * 120.12217 * 179.97438 * 10 9 8 12 12 C 1.39386 * 119.87591 * 0.02562 * 11 10 9 13 Xx 1.57007 * 120.11998 * 179.97438 * 12 11 10 14 13 O 1.41999 * 120.00120 * 0.02562 * 13 12 11 15 14 O 1.42000 * 119.99657 * 179.97438 * 13 12 11 16 15 C 1.39393 * 119.76082 * 0.25305 * 12 11 10 17 16 C 1.37971 * 119.86936 * 359.51307 * 16 12 11 18 17 C 1.38601 * 120.00073 * 0.28284 * 6 5 4 19 18 C 1.39636 * 119.76152 * 359.51002 * 18 6 5 20 19 C 1.47557 * 120.12366 * 180.23013 * 19 18 6 21 20 O 1.22289 * 120.00155 * 180.23547 * 20 19 18 22 21 O 1.22291 * 120.00128 * 0.23364 * 20 19 18 23 22 C 1.37986 * 119.87612 * 270.02480 * 4 3 2 24 23 H 1.08998 * 109.47411 * 179.97438 * 1 2 3 25 24 H 1.09005 * 109.47066 * 299.99510 * 1 2 3 26 25 H 1.08995 * 109.47469 * 59.99744 * 1 2 3 27 26 H 1.09003 * 109.47031 * 60.00703 * 3 2 1 28 27 H 1.08999 * 109.47133 * 300.00391 * 3 2 1 29 28 H 1.08003 * 119.87958 * 0.02562 * 5 4 3 30 29 H 0.97004 * 120.00085 * 359.97438 * 7 6 5 31 30 H 1.09000 * 109.46925 * 59.99967 * 8 7 6 32 31 H 1.08999 * 109.46641 * 300.00475 * 8 7 6 33 32 H 1.08005 * 119.93680 * 359.97438 * 10 9 8 34 33 H 1.08002 * 120.06104 * 179.97438 * 11 10 9 35 34 H 0.96692 * 114.00189 * 180.02562 * 14 13 12 36 35 H 0.96708 * 113.99780 * 179.97438 * 15 13 12 37 36 H 1.07997 * 120.06280 * 179.74775 * 16 12 11 38 37 H 1.08011 * 119.93633 * 180.23315 * 17 16 12 39 38 H 1.08002 * 120.11519 * 179.74142 * 18 6 5 40 39 H 1.07999 * 120.00425 * 359.97438 * 23 4 3 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 8 1.4289 0.0000 0.0000 3 6 2.0101 1.3055 0.0000 4 6 3.5125 1.1866 -0.0006 5 6 4.1984 1.1324 -1.1995 6 6 5.5845 1.0232 -1.2091 7 7 6.2726 0.9695 -2.4238 8 6 7.7330 0.8538 -2.4340 9 6 8.2239 0.8152 -3.8583 10 6 8.5431 1.9936 -4.5095 11 6 8.9935 1.9640 -5.8133 12 6 9.1262 0.7442 -6.4746 13 8 9.9665 1.9117 -8.6292 14 8 9.7724 -0.5402 -8.6295 15 6 8.7977 -0.4394 -5.8157 16 6 8.3529 -0.3984 -4.5103 17 6 6.2832 0.9623 -0.0136 18 6 5.5909 1.0214 1.1976 19 6 6.3271 0.9624 2.4750 20 8 5.7183 1.0099 3.5345 21 8 7.5462 0.8658 2.4743 22 6 4.1981 1.1316 1.1956 23 1 -0.3634 -1.0276 -0.0005 24 1 -0.3633 0.5138 0.8901 25 1 -0.3634 0.5138 -0.8899 26 1 1.6886 1.8464 0.8901 27 1 1.6884 1.8464 -0.8899 28 1 3.6558 1.1759 -2.1323 29 1 5.7833 1.0079 -3.2605 30 1 8.0284 -0.0626 -1.9233 31 1 8.1689 1.7118 -1.9221 32 1 8.4395 2.9382 -3.9963 33 1 9.2420 2.8844 -6.3209 34 1 10.2714 1.7863 -9.5382 35 1 10.0933 -0.4641 -9.5386 36 1 8.8948 -1.3869 -6.3247 37 1 8.1016 -1.3152 -3.9974 38 1 7.3596 0.8733 -0.0189 39 1 3.6583 1.1742 2.1300 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300018348559.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:57:46 Heat of formation + Delta-G solvation = -5.223310 kcal Electronic energy + Delta-G solvation = -24888.249048 eV Core-core repulsion = 20803.537983 eV Total energy + Delta-G solvation = -4084.711066 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 303.134 amu Computer time = 4.02 seconds Orbital eigenvalues (eV) -40.43488 -39.15225 -37.59416 -36.81840 -35.35241 -32.45464 -32.22015 -32.20945 -32.01541 -31.59312 -30.93945 -28.78420 -26.96969 -25.68250 -24.93383 -23.62764 -22.83633 -21.93159 -20.26707 -18.53979 -17.14849 -16.33263 -16.29293 -16.13506 -15.91133 -15.63748 -15.21565 -15.15752 -14.78124 -14.59938 -14.55796 -14.12096 -14.05237 -13.82646 -13.78036 -13.54788 -13.06243 -12.67715 -12.58224 -12.17435 -12.07644 -11.94169 -11.80793 -11.29120 -10.97861 -10.56898 -10.34614 -10.24951 -10.12594 -9.93198 -9.63259 -9.58603 -9.11418 -8.06437 -7.70630 -7.56943 -7.32620 -7.03344 -5.47110 -2.22010 0.00246 0.22839 1.84148 2.16377 2.51123 3.56031 3.61935 3.82906 3.92469 3.97410 4.09392 4.21371 4.53272 4.74611 5.03138 5.09221 5.11051 5.14390 5.24155 5.31350 5.35317 5.39917 5.44071 5.54085 5.55101 5.64324 5.65583 5.69197 5.92138 6.05539 6.07587 6.22914 6.40421 6.70875 6.84300 7.15355 7.25191 7.29077 7.31267 7.49303 7.52388 7.73006 7.93184 10.42517 10.84923 Molecular weight = 303.13amu Principal moments of inertia in cm(-1) A = 0.014448 B = 0.003036 C = 0.002638 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1937.583556 B = 9219.917367 C =10612.208311 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.031 3.969 2 O -0.383 6.383 3 C 0.109 3.891 4 C -0.074 4.074 5 C -0.172 4.172 6 C 0.183 3.817 7 N -0.754 5.754 8 C 0.166 3.834 9 C -0.086 4.086 10 C -0.056 4.056 11 C -0.109 4.109 12 C 0.327 3.673 13 O -0.679 6.679 14 O -0.678 6.678 15 C -0.109 4.109 16 C -0.056 4.056 17 C -0.145 4.145 18 C -0.094 4.094 19 C 0.520 3.480 20 O -0.685 6.685 21 O -0.688 6.688 22 C -0.108 4.108 23 H 0.083 0.917 24 H 0.040 0.960 25 H 0.037 0.963 26 H 0.057 0.943 27 H 0.051 0.949 28 H 0.111 0.889 29 H 0.395 0.605 30 H 0.080 0.920 31 H 0.080 0.920 32 H 0.171 0.829 33 H 0.174 0.826 34 H 0.332 0.668 35 H 0.332 0.668 36 H 0.174 0.826 37 H 0.171 0.829 38 H 0.127 0.873 39 H 0.124 0.876 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.392 0.840 -16.903 17.485 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 -0.066 4.066 2 O -0.302 6.302 3 C 0.033 3.967 4 C -0.075 4.075 5 C -0.195 4.195 6 C 0.085 3.915 7 N -0.389 5.389 8 C 0.042 3.958 9 C -0.086 4.086 10 C -0.074 4.074 11 C -0.127 4.127 12 C 0.317 3.683 13 O -0.508 6.508 14 O -0.507 6.507 15 C -0.127 4.127 16 C -0.074 4.074 17 C -0.167 4.167 18 C -0.097 4.097 19 C 0.355 3.645 20 O -0.600 6.600 21 O -0.604 6.604 22 C -0.128 4.128 23 H 0.101 0.899 24 H 0.059 0.941 25 H 0.055 0.945 26 H 0.075 0.925 27 H 0.070 0.930 28 H 0.129 0.871 29 H 0.229 0.771 30 H 0.098 0.902 31 H 0.099 0.901 32 H 0.188 0.812 33 H 0.191 0.809 34 H 0.167 0.833 35 H 0.167 0.833 36 H 0.191 0.809 37 H 0.188 0.812 38 H 0.145 0.855 39 H 0.142 0.858 Dipole moment (debyes) X Y Z Total from point charges -4.369 0.684 -15.047 15.683 hybrid contribution 0.213 0.183 -2.989 3.002 sum -4.156 0.867 -18.036 18.529 Atomic orbital electron populations 1.22718 0.81712 1.02495 0.99685 1.88017 1.18971 1.27915 1.95314 1.21324 0.90500 0.84630 1.00248 1.19169 0.92961 1.02155 0.93223 1.20215 0.91768 1.10323 0.97154 1.17589 0.90826 0.97607 0.85520 1.44265 1.03835 1.85337 1.05419 1.20170 0.82269 1.03876 0.89493 1.20592 0.97675 0.92746 0.97629 1.21306 0.96611 1.00307 0.89173 1.21710 1.00029 0.98612 0.92341 1.28676 0.98859 0.93449 0.47337 1.93495 1.91473 1.34762 1.31061 1.93498 1.91325 1.34837 1.31063 1.21715 0.99053 0.99558 0.92340 1.21313 0.97025 0.99919 0.89114 1.20993 1.00152 1.05515 0.90065 1.22609 0.94351 0.93881 0.98875 1.16701 0.85877 0.77086 0.84795 1.90720 1.73952 1.61746 1.33631 1.90702 1.17631 1.61731 1.90355 1.21152 0.94150 1.00605 0.96855 0.89855 0.94117 0.94451 0.92462 0.93049 0.87109 0.77060 0.90157 0.90147 0.81217 0.80872 0.83339 0.83328 0.80863 0.81194 0.85547 0.85792 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 66. 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 0.03 0.33 11.01 101.05 1.11 1.45 16 2 O -0.38 -6.00 10.69 -35.23 -0.38 -6.38 16 3 C 0.11 1.63 6.05 36.01 0.22 1.85 16 4 C -0.07 -1.37 5.50 -104.72 -0.58 -1.94 16 5 C -0.17 -2.79 9.53 -39.29 -0.37 -3.17 16 6 C 0.18 3.01 6.65 -83.83 -0.56 2.45 16 7 N -0.75 -8.43 5.73 -59.85 -0.34 -8.78 16 8 C 0.17 1.52 5.03 -5.20 -0.03 1.50 16 9 C -0.09 -0.54 5.25 -104.53 -0.55 -1.09 16 10 C -0.06 -0.31 9.68 -39.63 -0.38 -0.69 16 11 C -0.11 -0.78 9.75 -39.25 -0.38 -1.16 16 12 C 0.33 3.16 9.80 -38.72 -0.38 2.78 16 13 O -0.68 -10.94 17.25 -57.73 -1.00 -11.94 16 14 O -0.68 -10.95 17.25 -57.73 -1.00 -11.94 16 15 C -0.11 -0.78 9.75 -39.25 -0.38 -1.17 16 16 C -0.06 -0.31 9.68 -39.63 -0.38 -0.70 16 17 C -0.15 -3.07 8.86 -38.93 -0.34 -3.41 16 18 C -0.09 -2.43 5.87 -105.02 -0.62 -3.05 16 19 C 0.52 16.98 8.01 34.53 0.28 17.26 16 20 O -0.68 -24.25 17.24 -20.53 -0.35 -24.60 16 21 O -0.69 -23.88 17.24 -20.54 -0.35 -24.23 16 22 C -0.11 -2.46 9.24 -39.12 -0.36 -2.82 16 23 H 0.08 0.78 8.14 -51.93 -0.42 0.36 16 24 H 0.04 0.40 8.14 -51.93 -0.42 -0.02 16 25 H 0.04 0.34 8.14 -51.93 -0.42 -0.09 16 26 H 0.06 0.81 8.08 -51.93 -0.42 0.39 16 27 H 0.05 0.63 8.08 -51.93 -0.42 0.21 16 28 H 0.11 1.47 8.06 -52.48 -0.42 1.04 16 29 H 0.40 3.54 8.48 -40.82 -0.35 3.19 16 30 H 0.08 0.79 7.88 -51.93 -0.41 0.38 16 31 H 0.08 0.78 7.90 -51.93 -0.41 0.37 16 32 H 0.17 0.63 8.06 -52.48 -0.42 0.21 16 33 H 0.17 1.21 7.77 -52.49 -0.41 0.80 16 34 H 0.33 4.43 8.90 45.56 0.41 4.83 16 35 H 0.33 4.43 8.90 45.56 0.41 4.84 16 36 H 0.17 1.23 7.77 -52.49 -0.41 0.82 16 37 H 0.17 0.67 8.06 -52.48 -0.42 0.25 16 38 H 0.13 2.67 6.31 -52.49 -0.33 2.34 16 39 H 0.12 2.95 7.64 -52.49 -0.40 2.55 16 LS Contribution 351.38 15.07 5.30 5.30 Total: -1.00 -44.92 351.38 -7.11 -52.03 By element: Atomic # 1 Polarization: 27.76 SS G_CDS: -5.28 Total: 22.48 kcal Atomic # 6 Polarization: 11.79 SS G_CDS: -3.71 Total: 8.07 kcal Atomic # 7 Polarization: -8.43 SS G_CDS: -0.34 Total: -8.78 kcal Atomic # 8 Polarization: -76.03 SS G_CDS: -3.08 Total: -79.10 kcal Total LS contribution 5.30 Total: 5.30 kcal Total: -44.92 -7.11 -52.03 kcal The number of atoms in the molecule is 39 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. REAL300018348559.mol2 40 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 46.808 kcal (2) G-P(sol) polarization free energy of solvation -44.918 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 1.890 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.113 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.031 kcal (6) G-S(sol) free energy of system = (1) + (5) -5.223 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.02 seconds