Wall clock time and date at job start Mon Jan 13 2020 19:50:11 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 C 2 2 C 1.53005 * 1 3 3 C 1.53000 * 117.49725 * 2 1 4 4 C 1.52998 * 117.50000 * 68.62600 * 2 1 3 5 5 C 1.50701 * 117.50080 * 359.97438 * 4 2 1 6 6 O 1.21924 * 120.00480 * 235.32933 * 5 4 2 7 7 O 1.21926 * 119.99589 * 55.32258 * 5 4 2 8 8 C 1.50696 * 117.50033 * 145.01865 * 4 2 1 9 9 O 1.21284 * 120.00020 * 313.96851 * 8 4 2 10 10 N 1.34781 * 120.00068 * 133.96051 * 8 4 2 11 11 C 1.46500 * 119.99647 * 5.36769 * 10 8 4 12 12 C 1.46497 * 120.00079 * 185.36110 * 10 8 4 13 13 C 1.50698 * 109.46907 * 90.00343 * 12 10 8 14 14 C 1.38221 * 120.00163 * 270.27250 * 13 12 10 15 15 C 1.38252 * 120.00074 * 180.02562 * 14 13 12 16 16 C 1.38213 * 120.00131 * 359.97438 * 15 14 13 17 17 C 1.38256 * 119.99822 * 359.97438 * 16 15 14 18 Xx 1.81003 * 119.99779 * 179.97438 * 17 16 15 19 18 F 9.56560 * 157.56843 * 338.25979 * 2 1 3 20 19 F 1.61005 * 89.99889 * 314.99463 * 18 17 16 21 20 F 1.60995 * 89.99928 * 134.99741 * 18 17 16 22 21 F 1.60994 * 90.00377 * 44.99527 * 18 17 16 23 22 F 1.60997 * 89.99750 * 224.99838 * 18 17 16 24 23 C 1.38214 * 120.00079 * 359.80955 * 17 16 15 25 24 H 1.09008 * 109.46703 * 351.37477 * 1 2 3 26 25 H 1.08996 * 109.47337 * 111.37282 * 1 2 3 27 26 H 1.08999 * 109.46983 * 231.38115 * 1 2 3 28 27 H 1.08995 * 115.54566 * 214.29353 * 2 1 3 29 28 H 1.09002 * 117.49704 * 214.97823 * 3 2 1 30 29 H 1.08994 * 117.50528 * 0.02562 * 3 2 1 31 30 H 1.08992 * 109.47462 * 84.82112 * 11 10 8 32 31 H 1.09004 * 109.46406 * 204.81564 * 11 10 8 33 32 H 1.09004 * 109.47292 * 324.81065 * 11 10 8 34 33 H 1.09000 * 109.47028 * 210.00421 * 12 10 8 35 34 H 1.09000 * 109.46914 * 330.00649 * 12 10 8 36 35 H 1.07999 * 119.99642 * 359.97438 * 14 13 12 37 36 H 1.07998 * 119.99883 * 179.97438 * 15 14 13 38 37 H 1.07998 * 119.99860 * 179.97438 * 16 15 14 39 38 H 1.07998 * 119.99916 * 180.02562 * 24 17 16 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 1.5300 0.0000 0.0000 3 6 2.2365 1.3572 0.0000 4 6 2.2365 0.4946 1.2638 5 6 1.3721 0.9451 2.4131 6 8 1.5148 2.0613 2.8823 7 8 0.5300 0.1932 2.8737 8 6 3.5293 -0.1784 1.6469 9 8 3.6111 -1.3883 1.6306 10 7 4.5946 0.5643 2.0075 11 6 4.4631 2.0173 2.1409 12 6 5.8839 -0.0814 2.2662 13 6 6.6791 -0.1453 0.9877 14 6 6.5553 -1.2383 0.1507 15 6 7.2852 -1.2972 -1.0219 16 6 8.1383 -0.2630 -1.3576 17 6 8.2614 0.8308 -0.5210 18 9 10.3719 3.3904 -1.3520 19 9 10.5157 1.1170 -1.3604 20 9 8.2428 3.2528 -0.5600 21 9 8.8207 2.1564 -2.4700 22 9 9.9378 2.2135 0.5494 23 6 7.5283 0.8918 0.6491 24 1 -0.3633 1.0161 0.1541 25 1 -0.3634 -0.3745 -0.9569 26 1 -0.3633 -0.6414 0.8029 27 1 2.0001 -0.8124 -0.5541 28 1 3.1716 1.4378 -0.5543 29 1 1.6113 2.2500 0.0004 30 1 4.0868 2.2583 3.1350 31 1 5.4374 2.4848 1.9981 32 1 3.7676 2.3898 1.3888 33 1 6.4360 0.4943 3.0091 34 1 5.7159 -1.0912 2.6405 35 1 5.8889 -2.0467 0.4132 36 1 7.1887 -2.1515 -1.6757 37 1 8.7088 -0.3092 -2.2735 38 1 7.6242 1.7464 1.3025 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 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 REAL300005947787.mol2 39 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 19:50:11 Heat of formation + Delta-G solvation = 265.581570 kcal Electronic energy + Delta-G solvation = -33107.523732 eV Core-core repulsion = 27540.135216 eV Total energy + Delta-G solvation = -5567.388516 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 340.111 amu Computer time = 36.67 seconds Orbital eigenvalues (eV) -43.05763 -42.92993 -42.81788 -42.74429 -42.47505 -40.82196 -39.74331 -37.55499 -35.67583 -35.24972 -32.74294 -32.33108 -31.84708 -28.50938 -27.42607 -26.07881 -23.70946 -23.43150 -22.06949 -20.51091 -19.86741 -17.70101 -17.42187 -16.51707 -16.24703 -15.98155 -15.84398 -15.07619 -14.55949 -14.34767 -14.13729 -13.99995 -13.82802 -13.48890 -13.43462 -13.29354 -13.18410 -13.05137 -12.95574 -12.85644 -12.81307 -12.59897 -12.59358 -12.48126 -12.38723 -12.36484 -12.27185 -12.24680 -12.20790 -12.04140 -11.77141 -11.66673 -11.05686 -10.86876 -10.58717 -10.27796 -10.25060 -10.08451 -9.99512 -9.26834 -9.12442 -8.62691 -7.80042 -7.68437 -7.29868 -3.98729 -3.49384 -2.45675 -0.05336 0.05541 2.40929 2.92054 3.22146 3.37652 3.58848 4.01196 4.05484 4.18025 4.33269 4.46328 4.73470 4.85146 4.97296 5.08330 5.25089 5.28423 5.33329 5.37673 5.41180 5.54051 5.58050 5.68159 5.86506 5.98417 6.10809 6.22589 6.32553 6.44637 6.48675 6.61423 6.69969 6.72798 7.07391 7.49818 8.47477 10.30979 10.75662 Molecular weight = 340.11amu Principal moments of inertia in cm(-1) A = 0.017445 B = 0.003503 C = 0.003402 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1604.688928 B = 7991.024689 C = 8227.751136 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.115 4.115 2 C -0.110 4.110 3 C -0.157 4.157 4 C -0.204 4.204 5 C 0.537 3.463 6 O -0.679 6.679 7 O -0.671 6.671 8 C 0.574 3.426 9 O -0.544 6.544 10 N -0.613 5.613 11 C 0.080 3.920 12 C 0.151 3.849 13 C -0.044 4.044 14 C -0.081 4.081 15 C -0.063 4.063 16 C -0.113 4.113 17 C 0.372 3.628 18 F -0.141 7.141 19 F -0.179 7.179 20 F -0.158 7.158 21 F -0.171 7.171 22 F -0.171 7.171 23 C -0.103 4.103 24 H 0.052 0.948 25 H 0.047 0.953 26 H 0.077 0.923 27 H 0.096 0.904 28 H 0.083 0.917 29 H 0.100 0.900 30 H 0.073 0.927 31 H 0.059 0.941 32 H 0.087 0.913 33 H 0.101 0.899 34 H 0.115 0.885 35 H 0.172 0.828 36 H 0.179 0.821 37 H 0.182 0.818 38 H 0.182 0.818 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.441 -6.162 -8.099 16.859 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 -0.172 4.172 2 C -0.128 4.128 3 C -0.194 4.194 4 C -0.210 4.210 5 C 0.369 3.631 6 O -0.594 6.594 7 O -0.585 6.585 8 C 0.365 3.635 9 O -0.421 6.421 10 N -0.346 5.346 11 C -0.062 4.062 12 C 0.028 3.972 13 C -0.046 4.046 14 C -0.099 4.099 15 C -0.081 4.081 16 C -0.131 4.131 17 C 0.366 3.634 18 F -0.141 7.141 19 F -0.177 7.177 20 F -0.156 7.156 21 F -0.170 7.170 22 F -0.169 7.169 23 C -0.121 4.121 24 H 0.071 0.929 25 H 0.066 0.934 26 H 0.095 0.905 27 H 0.114 0.886 28 H 0.101 0.899 29 H 0.118 0.882 30 H 0.092 0.908 31 H 0.077 0.923 32 H 0.105 0.895 33 H 0.119 0.881 34 H 0.133 0.867 35 H 0.189 0.811 36 H 0.196 0.804 37 H 0.199 0.801 38 H 0.199 0.801 Dipole moment (debyes) X Y Z Total from point charges 13.173 -6.686 -7.737 16.676 hybrid contribution 1.331 1.213 -0.706 1.934 sum 14.504 -5.473 -8.443 17.652 Atomic orbital electron populations 1.21292 0.92308 1.02578 1.00984 1.22143 0.96010 0.96427 0.98268 1.23039 1.01906 0.95413 0.99059 1.23368 0.96878 1.04177 0.96545 1.17009 0.80975 0.84931 0.80158 1.90653 1.76911 1.26282 1.65547 1.90666 1.41319 1.61054 1.65457 1.19760 0.83181 0.86283 0.74307 1.90563 1.83702 1.14111 1.53696 1.47893 1.07977 1.08995 1.69775 1.21998 1.01436 0.77752 1.04997 1.20467 0.83682 1.02523 0.90535 1.20853 0.94016 0.90201 0.99548 1.21999 0.96788 0.98687 0.92468 1.21498 0.93010 0.95907 0.97671 1.21929 1.00469 0.87994 1.02693 1.26909 0.78977 0.62703 0.94769 2.00000 1.45817 1.86722 1.81572 1.99920 1.64890 1.59444 1.93451 1.99922 1.32718 1.85163 1.97810 1.99920 1.52416 1.98391 1.66245 1.99921 1.77971 1.83163 1.55885 1.21869 0.93588 1.01800 0.94849 0.92883 0.93402 0.90454 0.88581 0.89864 0.88202 0.90832 0.92270 0.89478 0.88061 0.86742 0.81065 0.80436 0.80116 0.80085 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 742. 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 -0.11 -2.27 9.02 37.16 0.34 -1.93 16 2 C -0.11 -2.18 6.03 -90.62 -0.55 -2.73 16 3 C -0.16 -2.94 7.69 -26.73 -0.21 -3.14 16 4 C -0.20 -4.66 1.29 -156.81 -0.20 -4.87 16 5 C 0.54 15.91 6.42 36.01 0.23 16.14 16 6 O -0.68 -21.30 16.86 -20.23 -0.34 -21.64 16 7 O -0.67 -22.34 16.55 -20.23 -0.33 -22.68 16 8 C 0.57 11.52 6.81 -10.99 -0.07 11.45 16 9 O -0.54 -11.34 16.32 5.55 0.09 -11.25 16 10 N -0.61 -9.56 2.86 -182.96 -0.52 -10.08 16 11 C 0.08 1.24 9.43 59.85 0.56 1.81 16 12 C 0.15 1.58 5.55 -5.20 -0.03 1.56 16 13 C -0.04 -0.37 5.46 -104.62 -0.57 -0.95 16 14 C -0.08 -0.56 9.70 -39.58 -0.38 -0.95 16 15 C -0.06 -0.30 10.05 -39.59 -0.40 -0.70 16 16 C -0.11 -0.79 8.62 -39.58 -0.34 -1.13 16 17 C 0.37 3.82 4.82 -39.58 -0.19 3.63 16 18 F -0.14 -2.77 16.66 2.25 0.04 -2.74 16 19 F -0.18 -2.81 15.32 2.25 0.03 -2.78 16 20 F -0.16 -2.65 15.30 2.25 0.03 -2.61 16 21 F -0.17 -2.78 15.31 2.25 0.03 -2.74 16 22 F -0.17 -2.77 15.32 2.25 0.03 -2.73 16 23 C -0.10 -0.93 8.28 -39.58 -0.33 -1.25 16 24 H 0.05 1.09 7.90 -51.92 -0.41 0.68 16 25 H 0.05 0.75 8.14 -51.93 -0.42 0.33 16 26 H 0.08 1.75 7.16 -51.93 -0.37 1.37 16 27 H 0.10 1.72 8.14 -51.93 -0.42 1.30 16 28 H 0.08 1.31 8.11 -51.93 -0.42 0.89 16 29 H 0.10 1.94 8.05 -51.93 -0.42 1.52 16 30 H 0.07 1.32 7.74 -51.93 -0.40 0.91 16 31 H 0.06 0.67 8.03 -51.93 -0.42 0.25 16 32 H 0.09 1.51 5.40 -51.93 -0.28 1.23 16 33 H 0.10 0.79 8.02 -51.93 -0.42 0.38 16 34 H 0.11 1.21 7.30 -51.93 -0.38 0.83 16 35 H 0.17 1.22 7.83 -52.49 -0.41 0.81 16 36 H 0.18 0.23 8.06 -52.49 -0.42 -0.20 16 37 H 0.18 1.07 7.40 -52.49 -0.39 0.68 16 38 H 0.18 1.56 7.40 -52.49 -0.39 1.17 16 LS Contribution 344.34 15.07 5.19 5.19 Total: -1.00 -41.10 344.34 -3.86 -44.96 By element: Atomic # 1 Polarization: 18.13 SS G_CDS: -5.97 Total: 12.16 kcal Atomic # 6 Polarization: 19.08 SS G_CDS: -2.14 Total: 16.94 kcal Atomic # 7 Polarization: -9.56 SS G_CDS: -0.52 Total: -10.08 kcal Atomic # 8 Polarization: -54.98 SS G_CDS: -0.59 Total: -55.57 kcal Atomic # 9 Polarization: -13.78 SS G_CDS: 0.18 Total: -13.60 kcal Total LS contribution 5.19 Total: 5.19 kcal Total: -41.10 -3.86 -44.96 kcal The number of atoms in the molecule is 38 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. REAL300005947787.mol2 39 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 310.542 kcal (2) G-P(sol) polarization free energy of solvation -41.105 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 269.437 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.856 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.961 kcal (6) G-S(sol) free energy of system = (1) + (5) 265.582 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 36.67 seconds