Wall clock time and date at job start Thu Jan 16 2020 22:49:07 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 C 2 2 C 1.50703 * 1 3 3 C 1.38231 * 119.99837 * 2 1 4 4 C 1.38242 * 119.99848 * 179.97438 * 3 2 1 5 5 C 1.50703 * 119.99844 * 179.97438 * 4 3 2 6 6 N 1.46902 * 109.46814 * 220.00367 * 5 4 3 7 7 H 1.00901 * 109.47186 * 54.99797 * 6 5 4 8 8 H 1.00902 * 109.46701 * 294.99786 * 6 5 4 9 9 C 1.46901 * 109.46784 * 175.00249 * 6 5 4 10 10 C 1.50701 * 109.46921 * 179.97438 * 9 6 5 11 11 C 1.37946 * 120.06395 * 260.00101 * 10 9 6 12 12 C 1.38392 * 120.12466 * 179.97438 * 11 10 9 13 13 C 1.38349 * 120.24266 * 0.03966 * 12 11 10 14 14 C 1.37999 * 120.12253 * 359.97438 * 13 12 11 15 15 C 1.39372 * 119.87434 * 359.72249 * 14 13 12 16 Xx 1.57004 * 120.11997 * 180.27632 * 15 14 13 17 16 O 1.41994 * 119.99555 * 180.27568 * 16 15 14 18 17 O 1.42001 * 119.99945 * 0.27363 * 16 15 14 19 18 C 1.50697 * 109.46749 * 100.00270 * 5 4 3 20 19 O 1.21922 * 119.99738 * 269.99454 * 19 5 4 21 20 O 1.21925 * 120.00091 * 90.00403 * 19 5 4 22 21 C 1.38230 * 120.00093 * 0.25578 * 4 3 2 23 22 C 1.38239 * 119.99881 * 359.49113 * 22 4 3 24 23 C 1.50700 * 120.00364 * 180.25238 * 23 22 4 25 24 C 1.38229 * 119.99803 * 179.97438 * 2 1 3 26 25 H 1.09005 * 109.46894 * 90.00382 * 1 2 3 27 26 H 1.09000 * 109.47247 * 209.99956 * 1 2 3 28 27 H 1.08999 * 109.47236 * 330.00268 * 1 2 3 29 28 H 1.08005 * 120.00117 * 359.97438 * 3 2 1 30 29 H 1.09002 * 109.47083 * 340.00055 * 5 4 3 31 30 H 1.09002 * 109.47401 * 59.99682 * 9 6 5 32 31 H 1.09001 * 109.46874 * 299.99694 * 9 6 5 33 32 H 1.08006 * 119.93798 * 359.96871 * 11 10 9 34 33 H 1.07991 * 119.87836 * 180.02562 * 12 11 10 35 34 H 1.08005 * 119.93740 * 179.97438 * 13 12 11 36 35 H 1.07994 * 120.05949 * 180.02562 * 14 13 12 37 36 H 0.96701 * 113.99755 * 180.02562 * 17 16 15 38 37 H 0.96696 * 113.99876 * 179.97438 * 18 16 15 39 38 H 1.07997 * 120.00034 * 179.72556 * 22 4 3 40 39 H 1.09006 * 109.46744 * 270.23483 * 24 23 22 41 40 H 1.08994 * 109.46686 * 30.23009 * 24 23 22 42 41 H 1.08997 * 109.47055 * 150.23478 * 24 23 22 43 42 H 1.07998 * 120.00394 * 0.02562 * 25 2 1 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 1.5070 0.0000 0.0000 3 6 2.1982 1.1971 0.0000 4 6 3.5806 1.1971 0.0005 5 6 4.3341 2.5023 0.0000 6 7 5.4980 2.3953 -0.8899 7 1 5.1944 2.1055 -1.8075 8 1 6.1436 1.7145 -0.5186 9 6 6.1640 3.7012 -0.9840 10 6 7.3584 3.5913 -1.8964 11 6 8.6248 3.4628 -1.3646 12 6 9.7225 3.3612 -2.2012 13 6 9.5568 3.3888 -3.5745 14 6 8.2946 3.5173 -4.1174 15 6 7.1851 3.6136 -3.2795 16 8 4.6177 3.8572 -3.0349 17 8 5.5722 3.7761 -5.3002 18 6 4.7983 2.8148 1.3991 19 8 4.0856 3.4613 2.1478 20 8 5.8868 2.4213 1.7825 21 6 4.2717 0.0001 -0.0043 22 6 3.5806 -1.1971 0.0010 23 6 4.3340 -2.5023 0.0015 24 6 2.1981 -1.1971 0.0005 25 1 -0.3633 -0.0001 -1.0277 26 1 -0.3634 -0.8900 0.5138 27 1 -0.3634 0.8900 0.5138 28 1 1.6581 2.1325 -0.0004 29 1 3.6795 3.2996 -0.3523 30 1 6.4920 4.0142 0.0072 31 1 5.4665 4.4367 -1.3850 32 1 8.7598 3.4415 -0.2932 33 1 10.7120 3.2604 -1.7806 34 1 10.4170 3.3095 -4.2228 35 1 8.1665 3.5382 -5.1895 36 1 3.7753 3.9392 -3.5026 37 1 4.6514 3.8647 -5.5817 38 1 5.3517 0.0001 -0.0083 39 1 4.5157 -2.8172 -1.0261 40 1 5.2864 -2.3717 0.5153 41 1 3.7449 -3.2617 0.5156 42 1 1.6582 -2.1324 0.0005 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=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 REAL300018010668.mol2 43 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 22:49:07 Heat of formation + Delta-G solvation = 106.333252 kcal Electronic energy + Delta-G solvation = -27064.977776 eV Core-core repulsion = 23134.593000 eV Total energy + Delta-G solvation = -3930.384776 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 302.158 amu Computer time = 2.92 seconds Orbital eigenvalues (eV) -42.71311 -41.24311 -39.95715 -38.32829 -34.80314 -34.58485 -34.38785 -33.50873 -33.11456 -32.87695 -32.61365 -29.03239 -28.12332 -27.90633 -27.11155 -24.58490 -23.60357 -22.51627 -21.85422 -20.92666 -19.53343 -19.01127 -17.86052 -17.74679 -17.40564 -17.13258 -16.59188 -16.47019 -16.13350 -15.89185 -15.50767 -15.32627 -15.28297 -14.97499 -14.94176 -14.72014 -14.44079 -14.29249 -14.16939 -13.99975 -13.69576 -13.49941 -13.47219 -13.34799 -12.88776 -12.63196 -12.15843 -12.03776 -11.70383 -11.47556 -11.35459 -11.29180 -10.30461 -10.09787 -9.77734 -9.62046 -9.58036 -9.13971 -6.70496 -3.56719 -1.30895 -1.02918 0.12089 0.32312 0.85302 1.40559 1.95976 2.33057 2.50232 2.69683 2.78846 2.87094 3.00057 3.04323 3.05112 3.25649 3.33808 3.57878 3.75846 3.76639 3.82536 3.91722 3.98691 4.02855 4.05471 4.13628 4.18220 4.26526 4.28833 4.32952 4.37482 4.45706 4.49231 4.55243 4.61476 4.70468 4.82279 4.92487 5.07822 5.20218 5.34080 5.48786 5.59871 5.93880 6.09497 6.37616 8.36135 8.64121 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.118 4.118 2 C -0.072 4.072 3 C -0.095 4.095 4 C -0.090 4.090 5 C 0.002 3.998 6 N -0.473 5.473 7 H 0.419 0.581 8 H 0.417 0.583 9 C 0.048 3.952 10 C -0.127 4.127 11 C -0.051 4.051 12 C -0.104 4.104 13 C -0.051 4.051 14 C -0.111 4.111 15 C 0.319 3.681 16 O -0.710 6.710 17 O -0.615 6.615 18 C 0.499 3.501 19 O -0.632 6.632 20 O -0.668 6.668 21 C -0.126 4.126 22 C -0.072 4.072 23 C -0.117 4.117 24 C -0.113 4.113 25 H 0.073 0.927 26 H 0.070 0.930 27 H 0.071 0.929 28 H 0.130 0.870 29 H 0.138 0.862 30 H 0.149 0.851 31 H 0.163 0.837 32 H 0.181 0.819 33 H 0.168 0.832 34 H 0.174 0.826 35 H 0.180 0.820 36 H 0.342 0.658 37 H 0.348 0.652 38 H 0.118 0.882 39 H 0.072 0.928 40 H 0.069 0.931 41 H 0.071 0.929 42 H 0.127 0.873 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.574 -3.160 -11.219 14.469 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 -0.174 4.174 2 C -0.073 4.073 3 C -0.114 4.114 4 C -0.091 4.091 5 C -0.104 4.104 6 N 0.033 4.967 7 H 0.253 0.747 8 H 0.251 0.749 9 C -0.074 4.074 10 C -0.128 4.128 11 C -0.069 4.069 12 C -0.122 4.122 13 C -0.069 4.069 14 C -0.129 4.129 15 C 0.307 3.693 16 O -0.542 6.542 17 O -0.444 6.444 18 C 0.329 3.671 19 O -0.541 6.541 20 O -0.583 6.583 21 C -0.145 4.145 22 C -0.072 4.072 23 C -0.174 4.174 24 C -0.131 4.131 25 H 0.092 0.908 26 H 0.089 0.911 27 H 0.090 0.910 28 H 0.148 0.852 29 H 0.155 0.845 30 H 0.167 0.833 31 H 0.180 0.820 32 H 0.199 0.801 33 H 0.185 0.815 34 H 0.191 0.809 35 H 0.197 0.803 36 H 0.181 0.819 37 H 0.184 0.816 38 H 0.136 0.864 39 H 0.091 0.909 40 H 0.088 0.912 41 H 0.090 0.910 42 H 0.145 0.855 Dipole moment (debyes) X Y Z Total from point charges 9.889 -2.898 -10.073 14.411 hybrid contribution -2.058 -0.079 -1.430 2.507 sum 7.831 -2.977 -11.504 14.231 Atomic orbital electron populations 1.20844 0.90474 1.03470 1.02655 1.19941 0.96543 0.92628 0.98141 1.20834 0.92559 0.98465 0.99536 1.19222 0.94290 0.91837 1.03710 1.24192 0.86882 0.99608 0.99727 1.44062 1.17640 1.16153 1.18887 0.74689 0.74950 1.22489 0.94608 0.86625 1.03646 1.20363 0.96125 1.07625 0.88722 1.21754 0.87013 0.95392 1.02775 1.21909 1.01054 0.96107 0.93096 1.21638 0.93398 0.95960 0.95858 1.21887 0.86331 0.99924 1.04746 1.28993 0.52709 1.03194 0.84431 1.93153 1.28727 1.98188 1.34175 1.93440 1.25349 1.99272 1.26344 1.17856 0.85664 0.80495 0.83134 1.90887 1.61239 1.47558 1.54382 1.90807 1.27324 1.63444 1.76744 1.20680 0.99159 0.91667 1.02983 1.19835 0.93868 0.95076 0.98467 1.20836 1.00234 0.93824 1.02511 1.21061 0.93497 0.97936 1.00566 0.90794 0.91124 0.91006 0.85228 0.84462 0.83347 0.81966 0.80143 0.81503 0.80874 0.80302 0.81945 0.81559 0.86429 0.90913 0.91173 0.91036 0.85500 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 25. 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 -0.12 0.00 10.01 36.01 0.36 0.36 16 2 C -0.07 -0.13 5.88 -104.63 -0.62 -0.75 16 3 C -0.10 -0.25 9.33 -39.58 -0.37 -0.62 16 4 C -0.09 -0.19 4.83 -104.62 -0.51 -0.70 16 5 C 0.00 0.00 2.52 -70.01 -0.18 -0.17 16 6 N -0.47 1.96 1.12 -110.45 -0.12 1.84 16 7 H 0.42 -2.39 6.94 -39.29 -0.27 -2.66 16 8 H 0.42 -2.27 6.47 -39.29 -0.25 -2.52 16 9 C 0.05 -0.21 4.36 -4.97 -0.02 -0.23 16 10 C -0.13 0.84 5.38 -104.29 -0.56 0.28 16 11 C -0.05 0.44 9.66 -39.63 -0.38 0.05 16 12 C -0.10 1.02 10.04 -39.48 -0.40 0.62 16 13 C -0.05 0.48 10.03 -39.63 -0.40 0.09 16 14 C -0.11 0.78 9.75 -39.25 -0.38 0.39 16 15 C 0.32 -1.59 9.76 -38.72 -0.38 -1.97 16 16 O -0.71 0.64 12.33 -57.73 -0.71 -0.08 16 17 O -0.61 -1.08 17.25 -57.73 -1.00 -2.07 16 18 C 0.50 4.74 6.08 36.00 0.22 4.96 16 19 O -0.63 -9.83 18.00 -20.23 -0.36 -10.19 16 20 O -0.67 -7.24 16.46 -20.23 -0.33 -7.57 16 21 C -0.13 -0.13 8.96 -39.58 -0.35 -0.48 16 22 C -0.07 -0.07 5.88 -104.62 -0.62 -0.69 16 23 C -0.12 0.14 10.01 36.01 0.36 0.50 16 24 C -0.11 -0.15 9.36 -39.58 -0.37 -0.52 16 25 H 0.07 -0.08 8.14 -51.93 -0.42 -0.50 16 26 H 0.07 -0.04 8.09 -51.93 -0.42 -0.46 16 27 H 0.07 0.01 8.09 -51.93 -0.42 -0.41 16 28 H 0.13 0.26 8.04 -52.48 -0.42 -0.16 16 29 H 0.14 0.16 7.95 -51.93 -0.41 -0.25 16 30 H 0.15 -0.43 6.59 -51.93 -0.34 -0.77 16 31 H 0.16 -0.47 5.77 -51.93 -0.30 -0.77 16 32 H 0.18 -1.69 8.03 -52.48 -0.42 -2.11 16 33 H 0.17 -1.96 8.06 -52.49 -0.42 -2.38 16 34 H 0.17 -2.06 8.06 -52.48 -0.42 -2.49 16 35 H 0.18 -1.19 7.77 -52.49 -0.41 -1.60 16 36 H 0.34 -0.49 8.90 45.56 0.41 -0.08 16 37 H 0.35 -0.12 8.90 45.56 0.41 0.29 16 38 H 0.12 -0.17 6.73 -52.49 -0.35 -0.52 16 39 H 0.07 -0.18 8.14 -51.93 -0.42 -0.60 16 40 H 0.07 -0.10 8.09 -51.93 -0.42 -0.52 16 41 H 0.07 -0.10 8.09 -51.93 -0.42 -0.52 16 42 H 0.13 -0.05 8.06 -52.49 -0.42 -0.48 16 LS Contribution 351.92 15.07 5.30 5.30 Total: 0.00 -23.20 351.92 -7.98 -31.19 By element: Atomic # 1 Polarization: -13.37 SS G_CDS: -6.17 Total: -19.54 kcal Atomic # 6 Polarization: 5.71 SS G_CDS: -4.59 Total: 1.12 kcal Atomic # 7 Polarization: 1.96 SS G_CDS: -0.12 Total: 1.84 kcal Atomic # 8 Polarization: -17.51 SS G_CDS: -2.40 Total: -19.91 kcal Total LS contribution 5.30 Total: 5.30 kcal Total: -23.20 -7.98 -31.19 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. REAL300018010668.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 137.518 kcal (2) G-P(sol) polarization free energy of solvation -23.204 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 114.314 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.981 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -31.185 kcal (6) G-S(sol) free energy of system = (1) + (5) 106.333 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.92 seconds