Wall clock time and date at job start Fri Jan 17 2020 01:10:17 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= 0 * 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 1.21922 * 1 3 3 O 1.21927 * 119.99539 * 2 1 4 4 C 1.50702 * 120.00497 * 179.97438 * 2 1 3 5 5 C 1.53004 * 109.46783 * 1.29132 * 4 2 1 6 6 H 1.09003 * 109.46945 * 53.52239 * 5 4 2 7 7 C 1.53000 * 109.46838 * 173.51799 * 5 4 2 8 8 O 1.42903 * 109.47123 * 55.00315 * 7 5 4 9 9 C 1.42897 * 114.00172 * 179.97438 * 8 7 5 10 10 C 1.50703 * 109.46929 * 179.97438 * 9 8 7 11 11 C 1.38237 * 120.00178 * 269.72460 * 10 9 8 12 12 C 1.38234 * 119.99813 * 179.76673 * 11 10 9 13 13 C 1.38234 * 120.00126 * 0.50958 * 12 11 10 14 14 C 1.38238 * 119.99942 * 359.74524 * 13 12 11 15 15 C 1.38237 * 120.00178 * 0.02562 * 14 13 12 16 16 N 1.46895 * 109.47360 * 293.52011 * 5 4 2 17 17 H 1.00900 * 109.47147 * 54.57176 * 16 5 4 18 18 H 1.00897 * 109.47219 * 294.57043 * 16 5 4 19 19 C 1.46899 * 109.46955 * 174.57298 * 16 5 4 20 20 C 1.50705 * 109.46872 * 185.13311 * 19 16 5 21 21 C 1.37955 * 120.06018 * 257.51764 * 20 19 16 22 22 C 1.38394 * 120.12349 * 180.02562 * 21 20 19 23 23 C 1.38348 * 120.24101 * 359.69645 * 22 21 20 24 24 C 1.38001 * 120.12326 * 0.55747 * 23 22 21 25 25 C 1.39368 * 119.87220 * 359.46808 * 24 23 22 26 Xx 1.57003 * 120.11618 * 180.23307 * 25 24 23 27 26 O 1.41998 * 120.00228 * 46.17538 * 26 25 24 28 27 O 1.42005 * 119.99901 * 226.17283 * 26 25 24 29 28 H 1.09000 * 109.46832 * 241.29196 * 4 2 1 30 29 H 1.08998 * 109.47189 * 121.28987 * 4 2 1 31 30 H 1.08994 * 109.47211 * 175.00236 * 7 5 4 32 31 H 1.08995 * 109.47376 * 295.00589 * 7 5 4 33 32 H 1.08992 * 109.47058 * 299.99895 * 9 8 7 34 33 H 1.08999 * 109.46898 * 60.00123 * 9 8 7 35 34 H 1.07994 * 119.99721 * 0.02562 * 11 10 9 36 35 H 1.07997 * 120.00368 * 180.23326 * 12 11 10 37 36 H 1.07996 * 120.00496 * 179.72362 * 13 12 11 38 37 H 1.08004 * 120.00180 * 179.97438 * 14 13 12 39 38 H 1.07995 * 119.99860 * 179.97438 * 15 14 13 40 39 H 1.08994 * 109.47109 * 65.13548 * 19 16 5 41 40 H 1.08994 * 109.47085 * 305.12809 * 19 16 5 42 41 H 1.08004 * 119.93895 * 0.02562 * 21 20 19 43 42 H 1.07997 * 119.87417 * 179.97438 * 22 21 20 44 43 H 1.07998 * 119.94025 * 180.30362 * 23 22 21 45 44 H 1.07998 * 120.05837 * 179.74817 * 24 23 22 46 45 H 0.96702 * 113.99749 * 359.97438 * 27 26 25 47 46 H 0.96693 * 113.99731 * 5.26355 * 28 26 25 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 1.8288 1.0560 0.0000 4 6 1.9728 -1.3051 0.0006 5 6 0.9789 -2.4679 -0.0314 6 1 0.2947 -2.3380 -0.8699 7 6 1.7402 -3.7851 -0.1937 8 8 2.7188 -3.9003 0.8413 9 6 3.4893 -5.1022 0.7815 10 6 4.4846 -5.1177 1.9130 11 6 5.7455 -4.5807 1.7319 12 6 6.6567 -4.5906 2.7714 13 6 6.3107 -5.1469 3.9886 14 6 5.0516 -5.6886 4.1680 15 6 4.1387 -5.6745 3.1301 16 7 0.2160 -2.4946 1.2236 17 1 -0.2142 -1.5945 1.3749 18 1 0.8373 -2.7037 1.9905 19 6 -0.8254 -3.5275 1.1416 20 6 -1.6875 -3.4706 2.3764 21 6 -1.5150 -4.3981 3.3829 22 6 -2.3063 -4.3475 4.5172 23 6 -3.2699 -3.3638 4.6512 24 6 -3.4546 -2.4341 3.6482 25 6 -2.6608 -2.4808 2.5036 26 8 -2.9850 -0.0450 1.6833 27 8 -2.9221 -1.8431 0.0064 28 1 2.5820 -1.3724 0.9020 29 1 2.6167 -1.3532 -0.8776 30 1 1.0416 -4.6190 -0.1275 31 1 2.2348 -3.8016 -1.1648 32 1 2.8267 -5.9632 0.8681 33 1 4.0202 -5.1465 -0.1695 34 1 6.0171 -4.1498 0.7797 35 1 7.6405 -4.1678 2.6311 36 1 7.0240 -5.1587 4.7993 37 1 4.7813 -6.1236 5.1189 38 1 3.1552 -6.0981 3.2702 39 1 -0.3581 -4.5096 1.0696 40 1 -1.4417 -3.3527 0.2598 41 1 -0.7609 -5.1652 3.2856 42 1 -2.1681 -5.0758 5.3025 43 1 -3.8814 -3.3259 5.5405 44 1 -4.2099 -1.6691 3.7521 45 1 -2.9324 0.1438 2.6303 46 1 -2.9099 -2.8032 -0.1083 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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=0 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 REAL300018577693.mol2 47 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 01:10:17 Heat of formation + Delta-G solvation = 81.824315 kcal Electronic energy + Delta-G solvation = -31270.693508 eV Core-core repulsion = 26865.026133 eV Total energy + Delta-G solvation = -4405.667375 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 332.173 amu Computer time = 4.82 seconds Orbital eigenvalues (eV) -42.71121 -40.88357 -40.45381 -38.82982 -38.36119 -34.87549 -33.80665 -33.70750 -33.51614 -33.23700 -32.43869 -32.05792 -31.86251 -28.91262 -27.73734 -27.06745 -24.35200 -23.75844 -23.53894 -23.18179 -22.57487 -20.38138 -19.80235 -18.81130 -18.55730 -18.20431 -17.74525 -17.50772 -17.19205 -17.13328 -16.63501 -16.45911 -16.07518 -15.91890 -15.69841 -15.68953 -15.28918 -15.14681 -14.98661 -14.68359 -14.56547 -14.51370 -14.41950 -13.94781 -13.92304 -13.75678 -13.54748 -13.32696 -13.10063 -12.71017 -12.37877 -12.22092 -12.15386 -11.90506 -11.68660 -11.27821 -11.11748 -10.99007 -10.27498 -10.06844 -10.03335 -9.21629 -9.06529 -8.70038 -6.72624 -3.11986 -1.03990 -0.72797 0.05005 0.25734 0.61928 1.64278 1.91109 1.98165 2.35805 2.45953 2.69979 2.77055 2.91985 2.99475 3.08778 3.25130 3.30724 3.34596 3.41221 3.51040 3.54021 3.54624 3.70536 3.79185 3.80323 3.86007 3.87059 3.92774 3.95300 3.99894 4.07024 4.15175 4.27979 4.34717 4.35523 4.47215 4.47396 4.68773 4.79166 4.81926 4.87149 5.08927 5.21121 5.28243 5.35604 5.39969 5.45021 5.72699 5.82162 5.99338 9.00261 9.26290 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.677 6.677 2 C 0.475 3.525 3 O -0.666 6.666 4 C -0.209 4.209 5 C 0.062 3.938 6 H 0.151 0.849 7 C 0.034 3.966 8 O -0.384 6.384 9 C 0.107 3.893 10 C -0.100 4.100 11 C -0.095 4.095 12 C -0.120 4.120 13 C -0.109 4.109 14 C -0.124 4.124 15 C -0.101 4.101 16 N -0.493 5.493 17 H 0.445 0.555 18 H 0.417 0.583 19 C 0.035 3.965 20 C -0.149 4.149 21 C -0.065 4.065 22 C -0.117 4.117 23 C -0.062 4.062 24 C -0.117 4.117 25 C 0.145 3.855 26 O -0.438 6.438 27 O -0.507 6.507 28 H 0.088 0.912 29 H 0.103 0.897 30 H 0.067 0.933 31 H 0.093 0.907 32 H 0.062 0.938 33 H 0.067 0.933 34 H 0.125 0.875 35 H 0.127 0.873 36 H 0.125 0.875 37 H 0.125 0.875 38 H 0.120 0.880 39 H 0.135 0.865 40 H 0.148 0.852 41 H 0.157 0.843 42 H 0.152 0.848 43 H 0.159 0.841 44 H 0.163 0.837 45 H 0.334 0.666 46 H 0.314 0.686 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.154 -20.402 10.424 23.012 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 -0.594 6.594 2 C 0.309 3.691 3 O -0.579 6.579 4 C -0.249 4.249 5 C -0.040 4.040 6 H 0.168 0.832 7 C -0.043 4.043 8 O -0.304 6.304 9 C 0.031 3.969 10 C -0.100 4.100 11 C -0.113 4.113 12 C -0.138 4.138 13 C -0.127 4.127 14 C -0.142 4.142 15 C -0.119 4.119 16 N 0.006 4.994 17 H 0.289 0.711 18 H 0.248 0.752 19 C -0.088 4.088 20 C -0.150 4.150 21 C -0.083 4.083 22 C -0.135 4.135 23 C -0.080 4.080 24 C -0.135 4.135 25 C 0.123 3.877 26 O -0.260 6.260 27 O -0.329 6.329 28 H 0.107 0.893 29 H 0.121 0.879 30 H 0.085 0.915 31 H 0.111 0.889 32 H 0.080 0.920 33 H 0.085 0.915 34 H 0.143 0.857 35 H 0.145 0.855 36 H 0.143 0.857 37 H 0.143 0.857 38 H 0.138 0.862 39 H 0.153 0.847 40 H 0.165 0.835 41 H 0.174 0.826 42 H 0.170 0.830 43 H 0.176 0.824 44 H 0.180 0.820 45 H 0.168 0.832 46 H 0.147 0.853 Dipole moment (debyes) X Y Z Total from point charges -2.450 -19.275 9.474 21.617 hybrid contribution 0.270 -0.406 0.193 0.525 sum -2.179 -19.681 9.667 22.035 Atomic orbital electron populations 1.90777 1.16487 1.89314 1.62815 1.18412 0.86696 0.86309 0.77699 1.90793 1.73736 1.33323 1.60041 1.23425 0.99191 0.96898 1.05379 1.23221 0.96455 0.97980 0.86385 0.83190 1.23142 0.91836 0.94996 0.94366 1.87929 1.50517 1.41818 1.50176 1.21379 0.92068 0.86232 0.97215 1.19474 0.94481 1.01220 0.94826 1.21135 0.93083 0.97566 0.99475 1.21258 0.99939 0.99350 0.93230 1.21313 0.96683 0.97151 0.97530 1.21189 0.93944 0.99986 0.99056 1.20987 0.99314 0.99195 0.92450 1.44557 1.16534 1.20449 1.17911 0.71120 0.75242 1.22688 0.91225 0.94574 1.00291 1.19851 0.99973 0.97256 0.97903 1.21294 0.99442 0.96458 0.91117 1.21627 0.94814 0.98899 0.98147 1.21596 0.97053 0.91705 0.97635 1.21716 1.00608 1.01177 0.89995 1.31090 0.93553 0.82364 0.80663 1.94183 1.98377 1.11319 1.22077 1.94361 1.99302 1.19588 1.19634 0.89336 0.87901 0.91516 0.88928 0.91962 0.91521 0.85692 0.85535 0.85689 0.85742 0.86168 0.84701 0.83484 0.82589 0.83039 0.82383 0.81955 0.83203 0.85252 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 57. 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 -9.61 15.09 -20.23 -0.31 -9.91 16 2 C 0.48 6.14 7.77 36.01 0.28 6.42 16 3 O -0.67 -13.17 18.00 -20.23 -0.36 -13.54 16 4 C -0.21 -0.67 5.13 -27.88 -0.14 -0.82 16 5 C 0.06 -0.24 1.93 -67.71 -0.13 -0.37 16 6 H 0.15 -0.43 7.79 -51.93 -0.40 -0.84 16 7 C 0.03 -0.24 5.44 37.16 0.20 -0.04 16 8 O -0.38 2.06 9.02 -35.23 -0.32 1.74 16 9 C 0.11 -0.57 6.06 36.01 0.22 -0.35 16 10 C -0.10 0.29 5.51 -104.62 -0.58 -0.29 16 11 C -0.09 0.14 9.70 -39.58 -0.38 -0.24 16 12 C -0.12 0.15 10.05 -39.58 -0.40 -0.25 16 13 C -0.11 0.19 10.05 -39.58 -0.40 -0.21 16 14 C -0.12 0.32 10.05 -39.58 -0.40 -0.08 16 15 C -0.10 0.35 9.70 -39.58 -0.38 -0.03 16 16 N -0.49 3.26 1.58 -108.00 -0.17 3.08 16 17 H 0.44 -0.94 6.17 -39.29 -0.24 -1.19 16 18 H 0.42 -3.86 8.13 -39.29 -0.32 -4.18 16 19 C 0.03 -0.34 4.89 -4.97 -0.02 -0.36 16 20 C -0.15 1.29 5.37 -104.29 -0.56 0.73 16 21 C -0.06 0.68 9.66 -39.63 -0.38 0.29 16 22 C -0.12 1.14 10.04 -39.48 -0.40 0.74 16 23 C -0.06 0.54 10.03 -39.63 -0.40 0.14 16 24 C -0.12 0.79 9.86 -39.25 -0.39 0.40 16 25 C 0.15 -0.76 8.82 -38.73 -0.34 -1.10 16 26 O -0.44 -2.52 17.89 -57.73 -1.03 -3.55 16 27 O -0.51 -1.95 16.75 -57.73 -0.97 -2.91 16 28 H 0.09 0.21 7.78 -51.93 -0.40 -0.19 16 29 H 0.10 0.35 8.14 -51.93 -0.42 -0.07 16 30 H 0.07 -0.73 6.30 -51.93 -0.33 -1.05 16 31 H 0.09 -0.63 8.14 -51.93 -0.42 -1.05 16 32 H 0.06 -0.47 8.09 -51.93 -0.42 -0.89 16 33 H 0.07 -0.36 8.08 -51.93 -0.42 -0.78 16 34 H 0.13 -0.29 8.06 -52.49 -0.42 -0.71 16 35 H 0.13 -0.30 8.06 -52.49 -0.42 -0.72 16 36 H 0.13 -0.38 8.06 -52.49 -0.42 -0.81 16 37 H 0.12 -0.54 8.06 -52.48 -0.42 -0.96 16 38 H 0.12 -0.73 8.06 -52.49 -0.42 -1.16 16 39 H 0.14 -1.86 6.29 -51.93 -0.33 -2.18 16 40 H 0.15 -1.27 4.62 -51.93 -0.24 -1.51 16 41 H 0.16 -2.08 8.02 -52.48 -0.42 -2.50 16 42 H 0.15 -1.71 8.06 -52.49 -0.42 -2.14 16 43 H 0.16 -1.64 8.06 -52.49 -0.42 -2.07 16 44 H 0.16 -1.18 8.06 -52.49 -0.42 -1.60 16 45 H 0.33 0.02 8.81 45.56 0.40 0.43 16 46 H 0.31 -0.72 6.75 45.56 0.31 -0.41 16 LS Contribution 385.97 15.07 5.82 5.82 Total: 0.00 -32.27 385.97 -8.99 -41.26 By element: Atomic # 1 Polarization: -19.53 SS G_CDS: -7.04 Total: -26.58 kcal Atomic # 6 Polarization: 9.19 SS G_CDS: -4.60 Total: 4.59 kcal Atomic # 7 Polarization: 3.26 SS G_CDS: -0.17 Total: 3.08 kcal Atomic # 8 Polarization: -25.18 SS G_CDS: -2.99 Total: -28.17 kcal Total LS contribution 5.82 Total: 5.82 kcal Total: -32.27 -8.99 -41.26 kcal The number of atoms in the molecule is 46 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. REAL300018577693.mol2 47 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 123.080 kcal (2) G-P(sol) polarization free energy of solvation -32.269 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 90.811 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.986 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -41.255 kcal (6) G-S(sol) free energy of system = (1) + (5) 81.824 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.82 seconds