Wall clock time and date at job start Fri Jan 17 2020 01:24:42 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 1.21920 * 1 3 3 O 1.21918 * 120.00385 * 2 1 4 4 C 1.50698 * 119.99852 * 180.02562 * 2 1 3 5 5 C 1.50699 * 112.85128 * 9.66303 * 4 2 1 6 6 C 1.38265 * 119.96840 * 283.16079 * 5 4 2 7 7 C 1.38304 * 120.15452 * 180.27721 * 6 5 4 8 8 C 1.38087 * 120.07257 * 359.69690 * 7 6 5 9 9 C 1.38935 * 119.92505 * 0.02562 * 8 7 6 10 10 N 1.39674 * 120.07608 * 180.02562 * 9 8 7 11 11 C 1.46501 * 119.99828 * 359.97438 * 10 9 8 12 12 C 1.50696 * 109.47176 * 179.97438 * 11 10 9 13 13 C 1.38365 * 119.87835 * 269.72758 * 12 11 10 14 14 C 1.37985 * 120.11889 * 179.76499 * 13 12 11 15 15 C 1.39388 * 119.87832 * 0.52848 * 14 13 12 16 Xx 1.56996 * 120.12085 * 179.70189 * 15 14 13 17 16 O 1.42003 * 119.99750 * 180.02562 * 16 15 14 18 17 O 1.42001 * 119.99836 * 0.02562 * 16 15 14 19 18 C 1.39389 * 119.75591 * 359.72099 * 15 14 13 20 19 C 1.37981 * 119.87728 * 0.02562 * 19 15 14 21 20 C 1.38121 * 119.96170 * 102.87851 * 5 4 2 22 21 C 1.53776 * 113.69440 * 140.93521 * 4 2 1 23 22 C 1.53782 * 87.08068 * 89.12580 * 22 4 2 24 23 C 1.53773 * 87.08313 * 25.43603 * 23 22 4 25 24 H 1.08002 * 119.92189 * 359.97438 * 6 5 4 26 25 H 1.08001 * 119.96469 * 179.72348 * 7 6 5 27 26 H 1.07996 * 120.03927 * 180.02562 * 8 7 6 28 27 H 0.96996 * 119.99712 * 179.97438 * 10 9 8 29 28 H 1.08997 * 109.47144 * 299.99886 * 11 10 9 30 29 H 1.08996 * 109.47299 * 59.99702 * 11 10 9 31 30 H 1.07997 * 119.94292 * 0.02562 * 13 12 11 32 31 H 1.08002 * 120.05588 * 180.22973 * 14 13 12 33 32 H 0.96700 * 113.99368 * 179.97438 * 17 16 15 34 33 H 0.96701 * 113.99323 * 179.97438 * 18 16 15 35 34 H 1.07996 * 120.06167 * 180.02562 * 19 15 14 36 35 H 1.08004 * 119.93417 * 179.97438 * 20 19 15 37 36 H 1.08004 * 120.03794 * 0.03106 * 21 5 4 38 37 H 1.09000 * 113.62182 * 203.67183 * 22 4 2 39 38 H 1.09000 * 113.61255 * 334.58020 * 22 4 2 40 39 H 1.09007 * 113.61693 * 270.88473 * 23 22 4 41 40 H 1.09003 * 113.61256 * 139.98556 * 23 22 4 42 41 H 1.09003 * 113.61644 * 220.02217 * 24 23 22 43 42 H 1.09000 * 113.61832 * 89.11421 * 24 23 22 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9727 -1.3051 -0.0006 5 6 1.0796 -2.4963 -0.2342 6 6 0.2847 -2.9752 0.7907 7 6 -0.5320 -4.0717 0.5823 8 6 -0.5607 -4.6881 -0.6530 9 6 0.2324 -4.2061 -1.6869 10 7 0.2054 -4.8269 -2.9378 11 6 -0.6595 -5.9881 -3.1606 12 6 -0.5040 -6.4649 -4.5817 13 6 -1.3266 -5.9588 -5.5725 14 6 -1.1853 -6.3883 -6.8761 15 6 -0.2191 -7.3420 -7.1922 16 8 0.9266 -8.8119 -8.9913 17 8 -0.8973 -7.3181 -9.6922 18 6 0.6033 -7.8523 -6.1891 19 6 0.4568 -7.4118 -4.8897 20 6 1.0518 -3.1050 -1.4738 21 6 3.2285 -1.2932 -0.8880 22 6 3.9982 -0.7883 0.3438 23 6 2.9188 -1.4707 1.2004 24 1 0.3053 -2.4949 1.7579 25 1 -1.1483 -4.4459 1.3863 26 1 -1.1990 -5.5441 -0.8154 27 1 0.7593 -4.4891 -3.6588 28 1 -0.3777 -6.7879 -2.4758 29 1 -1.6977 -5.7072 -2.9836 30 1 -2.0778 -5.2231 -5.3258 31 1 -1.8254 -5.9897 -7.6493 32 1 0.9500 -9.0558 -9.9268 33 1 -0.7234 -7.6842 -10.5701 34 1 1.3538 -8.5910 -6.4285 35 1 1.0933 -7.8068 -4.1117 36 1 1.6699 -2.7280 -2.2752 37 1 3.5379 -2.2842 -1.2202 38 1 3.1818 -0.5686 -1.7009 39 1 4.0082 0.2977 0.4376 40 1 4.9876 -1.2326 0.4528 41 1 2.6220 -0.8894 2.0734 42 1 3.1434 -2.5103 1.4392 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 REAL300018654522.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:24:42 Heat of formation + Delta-G solvation = 61.974974 kcal Electronic energy + Delta-G solvation = -26566.226667 eV Core-core repulsion = 22519.347970 eV Total energy + Delta-G solvation = -4046.878697 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 313.150 amu Computer time = 3.60 seconds Orbital eigenvalues (eV) -40.52844 -39.68918 -38.11685 -35.75101 -35.30669 -32.40618 -32.28785 -32.21526 -31.99670 -31.65262 -30.39610 -28.69839 -25.90732 -25.06580 -24.78541 -23.71663 -22.23871 -21.60165 -20.51313 -20.01990 -17.63627 -17.01852 -16.42686 -16.24872 -15.74906 -15.67112 -15.24065 -14.81812 -14.68528 -14.66300 -14.32711 -14.19706 -13.96552 -13.91277 -13.55792 -13.20115 -12.92943 -12.76711 -12.57343 -12.48940 -12.27612 -11.95530 -11.52276 -11.12581 -10.89872 -10.65019 -10.41703 -10.31041 -10.24628 -10.20315 -10.05472 -9.83993 -9.43752 -9.34351 -9.16893 -8.23163 -7.54964 -7.46239 -7.12893 -6.87912 -5.52329 -2.28409 -0.08063 0.14809 2.03842 2.18650 2.42641 3.48816 3.55108 3.74790 3.83965 3.99903 4.11562 4.46583 4.66708 4.90319 4.98774 4.99333 5.12484 5.16114 5.23601 5.33331 5.42758 5.54337 5.55369 5.56356 5.60070 5.63802 5.92933 6.00732 6.14026 6.15112 6.31658 6.36292 6.48968 6.57013 6.60431 6.72879 6.85733 6.86979 7.07361 7.15046 7.23717 7.25849 7.39976 7.43951 7.53281 7.63702 7.85206 10.58003 11.00785 Molecular weight = 313.15amu Principal moments of inertia in cm(-1) A = 0.019352 B = 0.002626 C = 0.002540 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1446.505499 B =10661.040727 C =11021.794862 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.684 6.684 2 C 0.520 3.480 3 O -0.689 6.689 4 C -0.118 4.118 5 C 0.030 3.970 6 C -0.145 4.145 7 C -0.081 4.081 8 C -0.213 4.213 9 C 0.202 3.798 10 N -0.754 5.754 11 C 0.171 3.829 12 C -0.091 4.091 13 C -0.055 4.055 14 C -0.109 4.109 15 C 0.327 3.673 16 O -0.677 6.677 17 O -0.674 6.674 18 C -0.109 4.109 19 C -0.057 4.057 20 C -0.187 4.187 21 C -0.117 4.117 22 C -0.130 4.130 23 C -0.114 4.114 24 H 0.112 0.888 25 H 0.113 0.887 26 H 0.110 0.890 27 H 0.398 0.602 28 H 0.075 0.925 29 H 0.076 0.924 30 H 0.170 0.830 31 H 0.175 0.825 32 H 0.333 0.667 33 H 0.333 0.667 34 H 0.174 0.826 35 H 0.169 0.831 36 H 0.113 0.887 37 H 0.066 0.934 38 H 0.062 0.938 39 H 0.096 0.904 40 H 0.050 0.950 41 H 0.061 0.939 42 H 0.067 0.933 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.442 -19.282 -5.989 20.242 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 -0.599 6.599 2 C 0.354 3.646 3 O -0.605 6.605 4 C -0.121 4.121 5 C 0.030 3.970 6 C -0.165 4.165 7 C -0.099 4.099 8 C -0.235 4.235 9 C 0.103 3.897 10 N -0.389 5.389 11 C 0.047 3.953 12 C -0.091 4.091 13 C -0.073 4.073 14 C -0.126 4.126 15 C 0.316 3.684 16 O -0.506 6.506 17 O -0.503 6.503 18 C -0.127 4.127 19 C -0.075 4.075 20 C -0.209 4.209 21 C -0.154 4.154 22 C -0.167 4.167 23 C -0.151 4.151 24 H 0.130 0.870 25 H 0.131 0.869 26 H 0.128 0.872 27 H 0.232 0.768 28 H 0.093 0.907 29 H 0.094 0.906 30 H 0.188 0.812 31 H 0.192 0.808 32 H 0.168 0.832 33 H 0.168 0.832 34 H 0.191 0.809 35 H 0.186 0.814 36 H 0.131 0.869 37 H 0.084 0.916 38 H 0.081 0.919 39 H 0.114 0.886 40 H 0.068 0.932 41 H 0.079 0.921 42 H 0.086 0.914 Dipole moment (debyes) X Y Z Total from point charges -1.946 -18.593 -4.543 19.239 hybrid contribution 0.513 -0.949 -2.630 2.843 sum -1.433 -19.542 -7.173 20.867 Atomic orbital electron populations 1.90643 1.17518 1.90013 1.61702 1.17526 0.85920 0.84727 0.76455 1.90606 1.73948 1.33209 1.62740 1.22628 0.93813 0.98453 0.97180 1.19406 0.93515 0.92137 0.91977 1.20694 0.98684 0.97321 0.99751 1.20755 0.97641 0.95474 0.96080 1.20335 1.05287 1.04217 0.93709 1.17559 0.95085 0.92309 0.84758 1.44356 1.49716 1.33250 1.11528 1.20089 0.96336 0.89559 0.89339 1.20552 0.95207 0.96080 0.97271 1.21304 0.99951 0.99152 0.86931 1.21724 0.98306 0.95469 0.97110 1.28680 0.98021 0.94587 0.47080 1.93491 1.63328 1.68523 1.25305 1.93493 1.62517 1.67369 1.26954 1.21701 1.00957 1.02603 0.87435 1.21261 0.98041 0.96158 0.92009 1.20360 1.04252 0.98155 0.98120 1.22690 0.96020 0.99502 0.97220 1.22743 0.95453 1.02037 0.96483 1.22658 0.96487 0.99152 0.96814 0.87010 0.86903 0.87177 0.76755 0.90653 0.90600 0.81238 0.80818 0.83249 0.83204 0.80873 0.81353 0.86855 0.91553 0.91873 0.88586 0.93169 0.92067 0.91396 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 51. 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 -0.68 -23.98 17.01 -20.23 -0.34 -24.32 16 2 C 0.52 16.59 7.24 36.00 0.26 16.85 16 3 O -0.69 -23.73 16.16 -20.22 -0.33 -24.06 16 4 C -0.12 -2.88 1.05 -156.00 -0.16 -3.04 16 5 C 0.03 0.67 4.32 -104.66 -0.45 0.21 16 6 C -0.14 -2.96 9.16 -39.55 -0.36 -3.32 16 7 C -0.08 -1.34 10.04 -39.61 -0.40 -1.74 16 8 C -0.21 -3.10 9.31 -39.38 -0.37 -3.46 16 9 C 0.20 3.01 6.65 -83.78 -0.56 2.45 16 10 N -0.75 -7.62 5.73 -59.81 -0.34 -7.97 16 11 C 0.17 1.09 5.03 -5.19 -0.03 1.06 16 12 C -0.09 -0.43 5.25 -104.53 -0.55 -0.98 16 13 C -0.06 -0.26 9.68 -39.63 -0.38 -0.64 16 14 C -0.11 -0.71 9.75 -39.25 -0.38 -1.09 16 15 C 0.33 2.93 9.79 -38.73 -0.38 2.55 16 16 O -0.68 -10.55 17.25 -57.73 -1.00 -11.54 16 17 O -0.67 -10.59 17.25 -57.73 -1.00 -11.58 16 18 C -0.11 -0.68 9.75 -39.25 -0.38 -1.06 16 19 C -0.06 -0.23 9.68 -39.63 -0.38 -0.62 16 20 C -0.19 -3.48 8.87 -39.38 -0.35 -3.83 16 21 C -0.12 -2.47 6.04 -25.92 -0.16 -2.62 16 22 C -0.13 -2.65 7.63 -25.92 -0.20 -2.85 16 23 C -0.11 -2.40 6.87 -25.92 -0.18 -2.58 16 24 H 0.11 2.34 8.03 -52.49 -0.42 1.92 16 25 H 0.11 1.54 8.06 -52.49 -0.42 1.12 16 26 H 0.11 1.23 6.74 -52.49 -0.35 0.88 16 27 H 0.40 3.71 8.48 -40.82 -0.35 3.37 16 28 H 0.08 0.41 7.89 -51.93 -0.41 0.00 16 29 H 0.08 0.47 7.89 -51.93 -0.41 0.06 16 30 H 0.17 0.52 8.06 -52.49 -0.42 0.09 16 31 H 0.17 1.15 7.77 -52.49 -0.41 0.74 16 32 H 0.33 4.27 8.90 45.56 0.41 4.68 16 33 H 0.33 4.30 8.90 45.56 0.41 4.71 16 34 H 0.17 1.06 7.77 -52.49 -0.41 0.65 16 35 H 0.17 0.35 8.06 -52.48 -0.42 -0.07 16 36 H 0.11 2.02 7.02 -52.48 -0.37 1.65 16 37 H 0.07 1.19 7.44 -51.93 -0.39 0.81 16 38 H 0.06 1.42 8.10 -51.93 -0.42 1.00 16 39 H 0.10 2.22 7.03 -51.93 -0.37 1.85 16 40 H 0.05 0.84 8.14 -51.93 -0.42 0.42 16 41 H 0.06 1.35 8.09 -51.93 -0.42 0.93 16 42 H 0.07 1.24 8.09 -51.93 -0.42 0.82 16 LS Contribution 360.00 15.07 5.43 5.43 Total: -1.00 -44.13 360.00 -9.01 -53.13 By element: Atomic # 1 Polarization: 31.65 SS G_CDS: -6.02 Total: 25.63 kcal Atomic # 6 Polarization: 0.69 SS G_CDS: -5.41 Total: -4.71 kcal Atomic # 7 Polarization: -7.62 SS G_CDS: -0.34 Total: -7.97 kcal Atomic # 8 Polarization: -68.84 SS G_CDS: -2.66 Total: -71.50 kcal Total LS contribution 5.43 Total: 5.43 kcal Total: -44.13 -9.01 -53.13 kcal The number of atoms in the molecule is 42 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. REAL300018654522.mol2 43 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 115.106 kcal (2) G-P(sol) polarization free energy of solvation -44.125 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 70.981 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.006 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.131 kcal (6) G-S(sol) free energy of system = (1) + (5) 61.975 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.60 seconds