Wall clock time and date at job start Tue Jan 14 2020 11:35:15 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 * 119.99819 * 2 1 4 4 C 1.50700 * 120.00033 * 179.72931 * 2 1 3 5 5 C 1.53043 * 109.46122 * 29.93209 * 4 2 1 6 6 C 1.53192 * 109.31415 * 181.38773 * 5 4 2 7 7 N 1.46925 * 108.77076 * 305.36261 * 6 5 4 8 8 C 1.34782 * 120.62863 * 233.62997 * 7 6 5 9 9 O 1.21589 * 119.99861 * 355.50141 * 8 7 6 10 10 N 1.34777 * 119.99902 * 175.50259 * 8 7 6 11 11 C 1.39949 * 119.99547 * 187.08969 * 10 8 7 12 12 C 1.38857 * 120.07543 * 33.56187 * 11 10 8 13 13 C 1.38109 * 119.93387 * 179.97438 * 12 11 10 14 14 C 1.38283 * 120.06749 * 0.02562 * 13 12 11 15 Xx 1.81001 * 119.92836 * 179.97438 * 14 13 12 16 15 F 9.67270 * 141.30038 * 255.31621 * 7 1 2 17 16 F 1.61004 * 90.00027 * 134.99489 * 15 14 13 18 17 F 1.60992 * 90.00071 * 314.99713 * 15 14 13 19 18 F 1.60993 * 89.99969 * 224.99313 * 15 14 13 20 19 F 1.60999 * 90.00129 * 44.99753 * 15 14 13 21 20 C 1.38281 * 120.14235 * 359.96972 * 14 13 12 22 21 C 1.38121 * 120.06651 * 359.79522 * 21 14 13 23 22 C 1.46925 * 118.74038 * 53.61135 * 7 6 5 24 23 C 1.53042 * 109.46071 * 149.99657 * 4 2 1 25 24 H 1.08997 * 109.45818 * 269.97321 * 4 2 1 26 25 H 1.09007 * 109.49591 * 301.33479 * 5 4 2 27 26 H 1.08998 * 109.49899 * 61.43154 * 5 4 2 28 27 H 1.09000 * 109.58650 * 65.15113 * 6 5 4 29 28 H 1.08996 * 109.58378 * 185.57853 * 6 5 4 30 29 H 0.96995 * 120.00283 * 7.08823 * 10 8 7 31 30 H 1.08011 * 120.03225 * 359.95516 * 12 11 10 32 31 H 1.08003 * 119.96901 * 179.97438 * 13 12 11 33 32 H 1.07997 * 119.96799 * 180.02562 * 21 14 13 34 33 H 1.07999 * 120.03128 * 180.02562 * 22 21 14 35 34 H 1.08999 * 109.58752 * 66.17401 * 23 7 6 36 35 H 1.08997 * 109.58418 * 186.60210 * 23 7 6 37 36 H 1.09003 * 109.50105 * 298.56918 * 24 4 2 38 37 H 1.09003 * 109.49616 * 58.66022 * 24 4 2 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 1.0559 0.0000 4 6 1.9727 -1.3051 0.0062 5 6 1.1447 -2.3753 -0.7088 6 6 1.8981 -3.7086 -0.6703 7 7 3.2409 -3.5092 -1.2323 8 6 3.6872 -4.2881 -2.2376 9 8 3.0102 -5.2175 -2.6330 10 7 4.8838 -4.0368 -2.8046 11 6 5.2823 -4.7481 -3.9420 12 6 4.3383 -5.1496 -4.8779 13 6 4.7349 -5.8509 -5.9996 14 6 6.0704 -6.1540 -6.1909 15 9 7.0446 -7.8909 -8.9714 16 9 7.8095 -6.0493 -7.8741 17 9 5.3623 -8.0986 -7.4500 18 9 7.5265 -8.0080 -6.7483 19 9 5.6453 -6.1399 -8.5758 20 6 7.0130 -5.7556 -5.2609 21 6 6.6234 -5.0497 -4.1395 22 6 4.0879 -2.4443 -0.6778 23 6 3.3098 -1.1252 -0.7163 24 1 2.1547 -1.6144 1.0354 25 1 0.1830 -2.4863 -0.2076 26 1 0.9833 -2.0784 -1.7451 27 1 1.9808 -4.0519 0.3609 28 1 1.3606 -4.4493 -1.2622 29 1 5.4688 -3.3630 -2.4243 30 1 3.2949 -4.9138 -4.7286 31 1 4.0010 -6.1638 -6.7276 32 1 8.0554 -5.9935 -5.4134 33 1 7.3601 -4.7385 -3.4137 34 1 4.3491 -2.6845 0.3528 35 1 4.9951 -2.3509 -1.2747 36 1 3.1281 -0.8401 -1.7525 37 1 3.8893 -0.3464 -0.2205 RHF calculation, no. of doubly occupied orbitals= 65 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300013477257.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:35:15 Heat of formation + Delta-G solvation = 253.425600 kcal Electronic energy + Delta-G solvation = -31924.550130 eV Core-core repulsion = 26291.208581 eV Total energy + Delta-G solvation = -5633.341549 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 341.106 amu Computer time = 23.39 seconds Orbital eigenvalues (eV) -43.40312 -43.36246 -42.78037 -42.55935 -42.43273 -41.56398 -39.92707 -38.12589 -36.40260 -35.53644 -32.52867 -32.43104 -32.30650 -30.88918 -29.77155 -25.72143 -24.12856 -23.41266 -22.67950 -21.40653 -19.91510 -19.18768 -18.10839 -17.53796 -16.48350 -16.10801 -15.91984 -15.44228 -14.99499 -14.68204 -14.54880 -14.47468 -14.30605 -14.18732 -13.81763 -13.76894 -13.67831 -13.56344 -13.40883 -13.21221 -13.18296 -12.89415 -12.71969 -12.57044 -12.53961 -12.34508 -12.23029 -12.06467 -12.03931 -11.95371 -11.56343 -11.41550 -11.24774 -11.00602 -10.93289 -10.60923 -10.20452 -10.00603 -9.97233 -9.94061 -9.23141 -8.73392 -7.72190 -7.61429 -7.10136 -4.08479 -3.72979 -2.31436 -0.08212 0.10688 1.96812 2.33331 2.83680 3.28580 3.41554 3.65129 3.93048 3.95823 4.49926 4.65782 4.74757 4.94343 5.01278 5.11035 5.13080 5.23858 5.30613 5.36263 5.43574 5.56880 5.62908 5.84750 5.88963 6.04045 6.08911 6.18447 6.37164 6.49108 6.62884 6.83572 6.94406 7.03710 7.38957 8.01829 10.47056 10.83821 Molecular weight = 341.11amu Principal moments of inertia in cm(-1) A = 0.025906 B = 0.002354 C = 0.002334 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1080.582358 B =11892.579070 C =11992.177114 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.696 6.696 2 C 0.495 3.505 3 O -0.699 6.699 4 C -0.156 4.156 5 C -0.108 4.108 6 C 0.125 3.875 7 N -0.608 5.608 8 C 0.705 3.295 9 O -0.572 6.572 10 N -0.684 5.684 11 C 0.206 3.794 12 C -0.078 4.078 13 C -0.081 4.081 14 C 0.341 3.659 15 F -0.019 7.019 16 F -0.242 7.242 17 F -0.220 7.220 18 F -0.129 7.129 19 F -0.180 7.180 20 C -0.081 4.081 21 C -0.109 4.109 22 C 0.106 3.894 23 C -0.108 4.108 24 H 0.066 0.934 25 H 0.084 0.916 26 H 0.059 0.941 27 H 0.068 0.932 28 H 0.091 0.909 29 H 0.417 0.583 30 H 0.184 0.816 31 H 0.180 0.820 32 H 0.179 0.821 33 H 0.176 0.824 34 H 0.075 0.925 35 H 0.068 0.932 36 H 0.060 0.940 37 H 0.084 0.916 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 14.939 -13.953 -6.115 21.337 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 -0.612 6.612 2 C 0.330 3.670 3 O -0.615 6.615 4 C -0.177 4.177 5 C -0.147 4.147 6 C 0.004 3.996 7 N -0.343 5.343 8 C 0.407 3.593 9 O -0.449 6.449 10 N -0.333 5.333 11 C 0.107 3.893 12 C -0.098 4.098 13 C -0.100 4.100 14 C 0.333 3.667 15 F -0.019 7.019 16 F -0.239 7.239 17 F -0.217 7.217 18 F -0.128 7.128 19 F -0.178 7.178 20 C -0.100 4.100 21 C -0.129 4.129 22 C -0.017 4.017 23 C -0.146 4.146 24 H 0.084 0.916 25 H 0.103 0.897 26 H 0.078 0.922 27 H 0.086 0.914 28 H 0.110 0.890 29 H 0.258 0.742 30 H 0.201 0.799 31 H 0.197 0.803 32 H 0.196 0.804 33 H 0.193 0.807 34 H 0.093 0.907 35 H 0.086 0.914 36 H 0.079 0.921 37 H 0.102 0.898 Dipole moment (debyes) X Y Z Total from point charges 14.133 -14.172 -6.253 20.969 hybrid contribution 0.976 -0.587 -0.820 1.404 sum 15.110 -14.760 -7.073 22.275 Atomic orbital electron populations 1.90628 1.17998 1.90374 1.62220 1.18146 0.86273 0.86131 0.76421 1.90618 1.74006 1.34410 1.62480 1.22255 0.95737 1.01550 0.98186 1.21679 0.99077 0.92393 1.01519 1.21828 0.80128 0.99362 0.98313 1.47505 1.17810 1.33632 1.35332 1.15789 0.80609 0.82571 0.80327 1.90956 1.56982 1.31129 1.65830 1.42984 1.20576 1.41573 1.28192 1.17854 0.92627 0.92217 0.86577 1.21416 1.02500 0.97776 0.88127 1.21603 0.92873 0.96828 0.98662 1.26617 0.89761 0.93338 0.57021 1.99966 1.73557 1.41191 1.87198 1.99924 1.93089 1.43681 1.87217 1.99927 1.33437 1.97006 1.91315 1.99954 1.49905 1.63980 1.98951 1.99916 1.77078 1.53004 1.87818 1.21411 1.02874 0.96504 0.89192 1.20925 0.95634 0.99921 0.96452 1.21943 0.92482 0.88399 0.98829 1.21651 0.96954 0.94319 1.01708 0.91599 0.89747 0.92200 0.91397 0.89028 0.74195 0.79872 0.80285 0.80393 0.80697 0.90683 0.91389 0.92086 0.89791 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 479. 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 -0.70 -23.42 17.04 -20.23 -0.34 -23.77 16 2 C 0.49 14.95 7.55 36.01 0.27 15.22 16 3 O -0.70 -23.22 17.05 -20.22 -0.34 -23.57 16 4 C -0.16 -3.33 2.61 -91.73 -0.24 -3.57 16 5 C -0.11 -2.01 4.98 -26.61 -0.13 -2.14 16 6 C 0.13 1.75 6.42 -3.71 -0.02 1.73 16 7 N -0.61 -7.44 2.97 -178.50 -0.53 -7.97 16 8 C 0.70 8.00 8.01 -86.91 -0.70 7.31 16 9 O -0.57 -7.96 13.56 5.29 0.07 -7.89 16 10 N -0.68 -4.92 5.25 -14.22 -0.07 -5.00 16 11 C 0.21 1.33 6.26 -83.69 -0.52 0.80 16 12 C -0.08 -0.59 8.65 -39.40 -0.34 -0.93 16 13 C -0.08 -0.64 8.61 -39.61 -0.34 -0.98 16 14 C 0.34 3.11 4.82 -39.55 -0.19 2.92 16 15 F -0.02 -0.32 16.66 2.25 0.04 -0.28 16 16 F -0.24 -3.56 15.30 2.25 0.03 -3.53 16 17 F -0.22 -3.34 15.31 2.25 0.03 -3.31 16 18 F -0.13 -1.77 15.31 2.25 0.03 -1.74 16 19 F -0.18 -2.72 15.30 2.25 0.03 -2.69 16 20 C -0.08 -0.47 8.61 -39.61 -0.34 -0.81 16 21 C -0.11 -0.42 9.96 -39.39 -0.39 -0.81 16 22 C 0.11 1.16 6.43 -3.71 -0.02 1.14 16 23 C -0.11 -1.83 4.98 -26.61 -0.13 -1.96 16 24 H 0.07 1.32 8.14 -51.93 -0.42 0.90 16 25 H 0.08 1.67 7.81 -51.93 -0.41 1.26 16 26 H 0.06 1.18 8.14 -51.93 -0.42 0.76 16 27 H 0.07 0.86 8.14 -51.93 -0.42 0.44 16 28 H 0.09 1.27 7.03 -51.93 -0.37 0.90 16 29 H 0.42 1.90 6.29 -40.82 -0.26 1.64 16 30 H 0.18 1.57 6.49 -52.48 -0.34 1.23 16 31 H 0.18 1.35 7.39 -52.48 -0.39 0.96 16 32 H 0.18 0.83 7.39 -52.49 -0.39 0.44 16 33 H 0.18 0.06 8.06 -52.49 -0.42 -0.36 16 34 H 0.07 0.74 8.14 -51.93 -0.42 0.32 16 35 H 0.07 0.48 5.58 -51.93 -0.29 0.19 16 36 H 0.06 1.10 8.14 -51.93 -0.42 0.68 16 37 H 0.08 1.49 7.81 -51.93 -0.41 1.09 16 LS Contribution 326.21 15.07 4.92 4.92 Total: -1.00 -41.85 326.21 -4.61 -46.46 By element: Atomic # 1 Polarization: 15.82 SS G_CDS: -5.38 Total: 10.45 kcal Atomic # 6 Polarization: 21.02 SS G_CDS: -3.11 Total: 17.91 kcal Atomic # 7 Polarization: -12.36 SS G_CDS: -0.61 Total: -12.97 kcal Atomic # 8 Polarization: -54.61 SS G_CDS: -0.62 Total: -55.23 kcal Atomic # 9 Polarization: -11.72 SS G_CDS: 0.18 Total: -11.54 kcal Total LS contribution 4.92 Total: 4.92 kcal Total: -41.85 -4.61 -46.46 kcal The number of atoms in the molecule is 37 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. REAL300013477257.mol2 38 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 299.888 kcal (2) G-P(sol) polarization free energy of solvation -41.848 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 258.040 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.614 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.462 kcal (6) G-S(sol) free energy of system = (1) + (5) 253.426 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 23.39 seconds