Wall clock time and date at job start Thu Jan 16 2020 23:56:06 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 1.21926 * 1 3 3 O 1.21923 * 120.00463 * 2 1 4 4 C 1.50696 * 119.99855 * 179.97438 * 2 1 3 5 5 N 1.46899 * 109.47316 * 210.00290 * 4 2 1 6 6 H 1.00896 * 109.47218 * 185.00024 * 5 4 2 7 7 H 1.00906 * 109.46995 * 304.99781 * 5 4 2 8 8 C 1.46902 * 109.47431 * 64.99958 * 5 4 2 9 9 C 1.50700 * 109.47326 * 180.02562 * 8 5 4 10 10 C 1.38349 * 119.93531 * 269.72355 * 9 8 5 11 11 C 1.38391 * 120.24174 * 179.76844 * 10 9 8 12 12 C 1.37956 * 120.12034 * 0.50646 * 11 10 9 13 13 C 1.39405 * 119.87788 * 359.74858 * 12 11 10 14 Xx 1.57001 * 120.12026 * 179.97438 * 13 12 11 15 14 O 1.42007 * 119.99814 * 180.02562 * 14 13 12 16 15 O 1.42004 * 120.00209 * 0.02562 * 14 13 12 17 16 C 1.38000 * 119.93878 * 89.99759 * 9 8 5 18 17 C 1.50696 * 109.47305 * 89.99900 * 4 2 1 19 18 C 1.38181 * 120.01006 * 100.00048 * 18 4 2 20 19 C 1.38274 * 120.02444 * 180.02562 * 19 18 4 21 20 C 1.38219 * 120.04966 * 359.95711 * 20 19 18 22 21 C 1.38225 * 120.02950 * 0.02562 * 21 20 19 23 22 C 1.38440 * 119.97139 * 359.97438 * 22 21 20 24 23 F 1.35103 * 120.02569 * 179.97438 * 23 22 21 25 24 H 1.09003 * 109.47093 * 330.00172 * 4 2 1 26 25 H 1.09004 * 109.46580 * 300.00112 * 8 5 4 27 26 H 1.08997 * 109.46813 * 59.99936 * 8 5 4 28 27 H 1.07997 * 119.87853 * 359.97438 * 10 9 8 29 28 H 1.08001 * 119.94156 * 180.23541 * 11 10 9 30 29 H 1.07998 * 120.06029 * 179.77350 * 12 11 10 31 30 H 0.96703 * 113.99912 * 179.97438 * 15 14 13 32 31 H 0.96701 * 113.99526 * 180.02562 * 16 14 13 33 32 H 1.07999 * 120.06129 * 359.95833 * 17 9 8 34 33 H 1.07994 * 119.99102 * 359.97438 * 19 18 4 35 34 H 1.07990 * 119.97322 * 179.97438 * 20 19 18 36 35 H 1.07999 * 119.98941 * 180.02562 * 21 20 19 37 36 H 1.07996 * 120.01342 * 179.72438 * 22 21 20 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 1.2193 0.0000 0.0000 3 8 1.8290 1.0558 0.0000 4 6 1.9727 -1.3051 0.0006 5 7 3.2563 -1.1292 0.6930 6 1 3.7958 -1.9789 0.6222 7 1 3.7668 -0.3701 0.2673 8 6 3.0110 -0.8215 2.1084 9 6 4.3278 -0.6404 2.8186 10 6 4.9499 -1.7270 3.4072 11 6 6.1615 -1.5689 4.0569 12 6 6.7506 -0.3236 4.1299 13 6 6.1256 0.7758 3.5431 14 8 6.1514 3.3139 3.0251 15 8 8.0312 2.3619 4.2939 16 6 4.9080 0.6099 2.8855 17 6 2.2239 -1.7408 -1.4200 18 6 3.4575 -1.5211 -2.0024 19 6 3.6881 -1.9203 -3.3060 20 6 2.6855 -2.5402 -4.0277 21 6 1.4507 -2.7614 -3.4471 22 6 1.2187 -2.3622 -2.1420 23 9 0.0121 -2.5773 -1.5735 24 1 1.3836 -2.0645 0.5147 25 1 2.4281 0.0964 2.1848 26 1 2.4595 -1.6415 2.5682 27 1 4.4898 -2.7028 3.3566 28 1 6.6447 -2.4212 4.5114 29 1 7.6943 -0.2006 4.6403 30 1 6.6358 4.1446 3.1267 31 1 8.3610 3.2710 4.2911 32 1 4.4197 1.4580 2.4289 33 1 4.2416 -1.0367 -1.4396 34 1 4.6524 -1.7478 -3.7605 35 1 2.8668 -2.8520 -5.0457 36 1 0.6661 -3.2418 -4.0126 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300018345595.mol2 37 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 23:56:06 Heat of formation + Delta-G solvation = 82.539329 kcal Electronic energy + Delta-G solvation = -24882.816068 eV Core-core repulsion = 20793.020772 eV Total energy + Delta-G solvation = -4089.795296 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 292.117 amu Computer time = 2.44 seconds Orbital eigenvalues (eV) -49.92604 -43.06449 -41.22491 -39.75055 -38.55525 -34.73361 -34.61315 -33.20936 -32.90776 -32.58134 -32.53139 -31.88431 -28.79711 -27.79037 -24.56834 -24.09587 -23.82161 -23.06701 -21.47393 -19.90521 -19.60798 -18.67594 -18.22955 -18.08931 -17.41126 -17.24752 -16.82714 -16.69363 -16.37653 -15.82998 -15.73926 -15.71627 -15.39513 -15.25599 -15.03590 -14.94296 -14.73754 -14.42843 -14.35865 -14.21292 -13.94860 -13.58581 -13.36705 -12.93810 -12.44193 -11.43078 -11.34166 -11.24106 -11.19754 -10.66079 -10.08404 -10.03339 -9.92975 -9.77032 -9.37343 -6.36251 -3.25014 -1.28493 -1.00925 -0.29798 -0.13090 0.33053 1.36734 1.77871 2.08878 2.21787 2.38859 2.49618 2.62313 2.76456 2.82506 2.89964 2.98805 3.03937 3.17112 3.35084 3.41067 3.48009 3.60102 3.67633 3.79717 3.81879 3.89484 3.96051 4.02797 4.05580 4.13509 4.30406 4.38564 4.43029 4.66958 4.76510 4.88810 5.07521 5.53288 6.38140 6.57053 8.19432 8.44653 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.619 6.619 2 C 0.495 3.505 3 O -0.658 6.658 4 C -0.005 4.005 5 N -0.485 5.485 6 H 0.412 0.588 7 H 0.431 0.569 8 C 0.048 3.952 9 C -0.110 4.110 10 C -0.088 4.088 11 C -0.075 4.075 12 C -0.083 4.083 13 C 0.302 3.698 14 O -0.634 6.634 15 O -0.654 6.654 16 C -0.085 4.085 17 C -0.138 4.138 18 C -0.105 4.105 19 C -0.117 4.117 20 C -0.080 4.080 21 C -0.144 4.144 22 C 0.134 3.866 23 F -0.118 7.118 24 H 0.144 0.856 25 H 0.156 0.844 26 H 0.148 0.852 27 H 0.162 0.838 28 H 0.174 0.826 29 H 0.177 0.823 30 H 0.344 0.656 31 H 0.341 0.659 32 H 0.184 0.816 33 H 0.123 0.877 34 H 0.138 0.862 35 H 0.141 0.859 36 H 0.145 0.855 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.238 -13.876 2.099 16.801 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 -0.527 6.527 2 C 0.323 3.677 3 O -0.573 6.573 4 C -0.111 4.111 5 N 0.022 4.978 6 H 0.243 0.757 7 H 0.266 0.734 8 C -0.074 4.074 9 C -0.111 4.111 10 C -0.106 4.106 11 C -0.092 4.092 12 C -0.101 4.101 13 C 0.290 3.710 14 O -0.463 6.463 15 O -0.483 6.483 16 C -0.103 4.103 17 C -0.140 4.140 18 C -0.124 4.124 19 C -0.135 4.135 20 C -0.098 4.098 21 C -0.163 4.163 22 C 0.114 3.886 23 F -0.096 7.096 24 H 0.162 0.838 25 H 0.174 0.826 26 H 0.165 0.835 27 H 0.180 0.820 28 H 0.191 0.809 29 H 0.194 0.806 30 H 0.180 0.820 31 H 0.177 0.823 32 H 0.201 0.799 33 H 0.141 0.859 34 H 0.156 0.844 35 H 0.158 0.842 36 H 0.163 0.837 Dipole moment (debyes) X Y Z Total from point charges 7.978 -14.759 2.176 16.918 hybrid contribution 1.252 1.732 0.011 2.137 sum 9.229 -13.027 2.188 16.115 Atomic orbital electron populations 1.90942 1.15462 1.87312 1.58991 1.17899 0.87069 0.83850 0.78930 1.90889 1.73031 1.30817 1.62578 1.24352 0.82985 1.12234 0.91501 1.44168 1.18427 1.19793 1.15408 0.75698 0.73361 1.22501 0.96139 1.11065 0.77720 1.19413 0.96425 0.90645 1.04595 1.21705 0.94724 0.99459 0.94755 1.21362 0.94870 0.94191 0.98795 1.21935 1.03419 0.86922 0.97798 1.28608 0.87055 0.55112 1.00267 1.93455 1.44674 1.27400 1.80728 1.93453 1.46458 1.26805 1.81595 1.21645 0.92336 0.98552 0.97729 1.19310 0.95596 1.03953 0.95092 1.20614 0.94986 1.00040 0.96713 1.21162 1.00298 0.98413 0.93663 1.21201 0.91871 0.96335 1.00412 1.21339 0.99369 1.02225 0.93355 1.17310 0.80913 0.98241 0.92184 1.91625 1.41350 1.92123 1.84499 0.83804 0.82599 0.83460 0.82008 0.80908 0.80555 0.81993 0.82323 0.79941 0.85921 0.84433 0.84164 0.83692 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 48. 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 -0.62 -8.34 18.00 -20.23 -0.36 -8.70 16 2 C 0.49 3.53 6.08 36.00 0.22 3.75 16 3 O -0.66 -6.44 16.46 -20.23 -0.33 -6.78 16 4 C 0.00 0.01 2.23 -70.02 -0.16 -0.14 16 5 N -0.48 4.79 0.99 -110.46 -0.11 4.68 16 6 H 0.41 -6.25 8.32 -39.29 -0.33 -6.58 16 7 H 0.43 -4.01 6.52 -39.29 -0.26 -4.27 16 8 C 0.05 -0.47 5.21 -4.97 -0.03 -0.50 16 9 C -0.11 1.09 5.35 -104.67 -0.56 0.53 16 10 C -0.09 1.04 9.70 -39.48 -0.38 0.66 16 11 C -0.07 0.76 10.03 -39.63 -0.40 0.36 16 12 C -0.08 0.51 9.75 -39.25 -0.38 0.13 16 13 C 0.30 -0.84 9.80 -38.73 -0.38 -1.21 16 14 O -0.63 -3.83 17.25 -57.73 -1.00 -4.83 16 15 O -0.65 -3.59 17.25 -57.73 -1.00 -4.59 16 16 C -0.08 0.47 9.40 -39.25 -0.37 0.10 16 17 C -0.14 0.22 5.00 -104.56 -0.52 -0.30 16 18 C -0.11 0.44 9.07 -39.59 -0.36 0.08 16 19 C -0.12 0.43 10.04 -39.58 -0.40 0.04 16 20 C -0.08 0.22 10.04 -39.59 -0.40 -0.18 16 21 C -0.14 0.12 10.03 -39.51 -0.40 -0.27 16 22 C 0.13 0.13 7.24 -39.42 -0.29 -0.15 16 23 F -0.12 -0.46 16.67 2.25 0.04 -0.42 16 24 H 0.14 -0.61 7.89 -51.93 -0.41 -1.02 16 25 H 0.16 -0.91 6.67 -51.93 -0.35 -1.26 16 26 H 0.15 -1.92 8.05 -51.93 -0.42 -2.33 16 27 H 0.16 -2.46 8.06 -52.49 -0.42 -2.88 16 28 H 0.17 -2.18 8.06 -52.49 -0.42 -2.60 16 29 H 0.18 -0.97 7.77 -52.49 -0.41 -1.38 16 30 H 0.34 1.25 8.90 45.56 0.41 1.66 16 31 H 0.34 1.12 8.90 45.56 0.41 1.52 16 32 H 0.18 -0.65 7.77 -52.49 -0.41 -1.06 16 33 H 0.12 -1.00 6.35 -52.49 -0.33 -1.33 16 34 H 0.14 -0.80 8.06 -52.49 -0.42 -1.22 16 35 H 0.14 -0.67 8.06 -52.49 -0.42 -1.09 16 36 H 0.15 -0.30 8.06 -52.49 -0.42 -0.72 16 LS Contribution 323.04 15.07 4.87 4.87 Total: 0.00 -30.56 323.04 -6.90 -37.45 By element: Atomic # 1 Polarization: -20.36 SS G_CDS: -4.21 Total: -24.57 kcal Atomic # 6 Polarization: 7.68 SS G_CDS: -4.79 Total: 2.88 kcal Atomic # 7 Polarization: 4.79 SS G_CDS: -0.11 Total: 4.68 kcal Atomic # 8 Polarization: -22.21 SS G_CDS: -2.69 Total: -24.89 kcal Atomic # 9 Polarization: -0.46 SS G_CDS: 0.04 Total: -0.42 kcal Total LS contribution 4.87 Total: 4.87 kcal Total: -30.56 -6.90 -37.45 kcal The number of atoms in the molecule is 36 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. REAL300018345595.mol2 37 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 119.994 kcal (2) G-P(sol) polarization free energy of solvation -30.559 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 89.435 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.896 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -37.455 kcal (6) G-S(sol) free energy of system = (1) + (5) 82.539 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.44 seconds