Wall clock time and date at job start Mon Jan 13 2020 18:23:07 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= -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 1.21918 * 1 3 3 O 1.21921 * 120.00030 * 2 1 4 4 C 1.50700 * 120.00122 * 179.71439 * 2 1 3 5 5 C 1.53011 * 119.29512 * 79.48066 * 4 2 1 6 6 C 1.53000 * 60.37508 * 111.30679 * 5 4 2 7 7 C 1.50696 * 119.30165 * 248.68934 * 6 5 4 8 8 O 1.21293 * 119.99757 * 70.23563 * 7 6 5 9 9 N 1.34777 * 120.00425 * 250.23862 * 7 6 5 10 10 C 1.39924 * 120.00001 * 175.36640 * 9 7 6 11 11 C 1.38845 * 120.07463 * 35.33266 * 10 9 7 12 12 C 1.38135 * 119.93712 * 180.02562 * 11 10 9 13 13 C 1.38263 * 120.06408 * 0.02562 * 12 11 10 14 14 C 1.38302 * 120.14420 * 359.97438 * 13 12 11 15 Xx 1.81001 * 119.96772 * 180.02562 * 14 13 12 16 15 F 9.54514 * 121.73252 * 306.31688 * 5 1 2 17 16 F 1.61001 * 89.99537 * 315.00091 * 15 14 13 18 17 F 1.61002 * 89.99976 * 135.00221 * 15 14 13 19 18 F 1.60998 * 89.99684 * 44.99939 * 15 14 13 20 19 F 1.61001 * 89.99829 * 224.99932 * 15 14 13 21 20 C 1.38099 * 120.06998 * 359.68141 * 14 13 12 22 21 C 1.54276 * 118.19661 * 93.61877 * 6 5 4 23 22 C 1.54889 * 104.19276 * 319.42935 * 22 6 5 24 23 C 1.54259 * 117.41509 * 283.83165 * 4 2 1 25 24 H 1.08997 * 117.45864 * 218.90619 * 5 4 2 26 25 H 1.09000 * 117.45926 * 3.71216 * 5 4 2 27 26 H 0.96999 * 119.99678 * 355.36652 * 9 7 6 28 27 H 1.08010 * 120.03537 * 359.97438 * 11 10 9 29 28 H 1.07997 * 119.96938 * 180.02562 * 12 11 10 30 29 H 1.08001 * 119.93196 * 179.97438 * 13 12 11 31 30 H 1.08000 * 120.03643 * 180.02562 * 21 14 13 32 31 H 1.09000 * 110.48660 * 78.10706 * 22 6 5 33 32 H 1.08997 * 110.48212 * 200.74807 * 22 6 5 34 33 H 1.08996 * 110.75732 * 80.37424 * 23 22 6 35 34 H 1.09001 * 110.75260 * 203.74839 * 23 22 6 36 35 H 1.09002 * 111.23848 * 314.50523 * 24 4 2 37 36 H 1.08996 * 110.00149 * 77.32438 * 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 0.0065 5 6 2.1361 -2.0818 -1.3016 6 6 3.3585 -1.4321 -0.6501 7 6 4.0165 -0.2564 -1.3252 8 8 3.4507 0.8158 -1.3632 9 7 5.2337 -0.3963 -1.8867 10 6 5.8027 0.6664 -2.5972 11 6 5.5898 1.9741 -2.1820 12 6 6.1524 3.0211 -2.8858 13 6 6.9266 2.7679 -4.0030 14 6 7.1407 1.4665 -4.4192 15 9 9.0587 0.8505 -7.1829 16 9 7.3920 2.3162 -6.6737 17 9 8.9191 -0.0353 -5.0903 18 9 9.2483 2.2015 -5.3603 19 9 7.0627 0.0795 -6.4037 20 6 6.5868 0.4151 -3.7158 21 6 4.2197 -2.2892 0.3006 22 6 3.1869 -3.1073 1.1149 23 6 2.0443 -2.0772 1.3400 24 1 2.0590 -3.1680 -1.2542 25 1 1.7475 -1.6227 -2.2107 26 1 5.7153 -1.2337 -1.7983 27 1 4.9841 2.1727 -1.3100 28 1 5.9875 4.0385 -2.5631 29 1 7.3652 3.5882 -4.5519 30 1 6.7547 -0.6010 -4.0410 31 1 4.8697 -2.9539 -0.2684 32 1 4.8079 -1.6521 0.9610 33 1 2.8371 -3.9666 0.5427 34 1 3.6097 -3.4231 2.0686 35 1 2.2880 -1.4123 2.1687 36 1 1.1002 -2.5893 1.5255 RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300000674719.mol2 37 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 18:23:07 Heat of formation + Delta-G solvation = 279.104722 kcal Electronic energy + Delta-G solvation = -32052.728497 eV Core-core repulsion = 26513.237868 eV Total energy + Delta-G solvation = -5539.490629 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 338.095 amu Computer time = 26.04 seconds Orbital eigenvalues (eV) -42.98354 -42.82460 -42.78233 -42.66757 -42.33842 -41.14874 -39.92463 -38.04610 -36.15260 -34.99183 -32.05864 -31.69173 -31.07099 -30.46150 -28.07121 -24.48843 -23.42836 -23.17021 -21.62780 -20.49009 -19.34775 -18.36561 -17.42213 -16.82653 -16.11784 -15.89916 -15.20881 -14.87479 -14.78008 -14.38504 -14.10308 -13.93727 -13.67700 -13.55928 -13.36493 -13.14825 -13.00534 -12.87830 -12.82913 -12.74996 -12.69038 -12.64342 -12.53157 -12.51733 -12.42558 -12.32533 -12.19842 -12.10956 -12.00487 -11.16613 -11.02156 -10.91763 -10.87170 -10.75583 -10.56159 -10.01700 -9.97897 -9.91473 -9.40683 -8.99687 -8.81939 -7.48165 -7.30440 -6.96575 -3.90042 -3.40300 -2.32501 0.17662 0.26563 2.53620 2.63040 2.96132 3.63518 3.96477 4.08281 4.11037 4.36816 4.42283 4.69253 4.82719 4.84618 5.01249 5.10923 5.19729 5.41786 5.45355 5.53401 5.59905 5.66678 5.69493 5.78040 5.87661 6.00159 6.02596 6.09855 6.24599 6.29002 6.44059 6.49396 6.82660 6.94028 7.18822 8.32584 10.62160 11.06294 Molecular weight = 338.10amu Principal moments of inertia in cm(-1) A = 0.020002 B = 0.003217 C = 0.003023 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1399.553609 B = 8700.853866 C = 9261.001517 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.698 6.698 2 C 0.521 3.479 3 O -0.650 6.650 4 C -0.135 4.135 5 C -0.111 4.111 6 C -0.185 4.185 7 C 0.535 3.465 8 O -0.417 6.417 9 N -0.675 5.675 10 C 0.227 3.773 11 C -0.108 4.108 12 C -0.038 4.038 13 C -0.135 4.135 14 C 0.387 3.613 15 F -0.151 7.151 16 F -0.160 7.160 17 F -0.177 7.177 18 F -0.170 7.170 19 F -0.160 7.160 20 C -0.161 4.161 21 C -0.079 4.079 22 C -0.128 4.128 23 C -0.079 4.079 24 H 0.095 0.905 25 H 0.097 0.903 26 H 0.414 0.586 27 H 0.185 0.815 28 H 0.183 0.817 29 H 0.176 0.824 30 H 0.179 0.821 31 H 0.064 0.936 32 H 0.072 0.928 33 H 0.069 0.931 34 H 0.069 0.931 35 H 0.072 0.928 36 H 0.070 0.930 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.142 -2.661 -0.721 13.428 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 -0.615 6.615 2 C 0.353 3.647 3 O -0.562 6.562 4 C -0.138 4.138 5 C -0.148 4.148 6 C -0.188 4.188 7 C 0.322 3.678 8 O -0.281 6.281 9 N -0.322 5.322 10 C 0.129 3.871 11 C -0.128 4.128 12 C -0.056 4.056 13 C -0.154 4.154 14 C 0.380 3.620 15 F -0.151 7.151 16 F -0.158 7.158 17 F -0.175 7.175 18 F -0.169 7.169 19 F -0.158 7.158 20 C -0.181 4.181 21 C -0.117 4.117 22 C -0.165 4.165 23 C -0.116 4.116 24 H 0.113 0.887 25 H 0.115 0.885 26 H 0.251 0.749 27 H 0.202 0.798 28 H 0.200 0.800 29 H 0.193 0.807 30 H 0.197 0.803 31 H 0.082 0.918 32 H 0.091 0.909 33 H 0.088 0.912 34 H 0.087 0.913 35 H 0.091 0.909 36 H 0.089 0.911 Dipole moment (debyes) X Y Z Total from point charges 12.368 -1.540 -0.620 12.479 hybrid contribution 1.406 -1.251 -1.315 2.295 sum 13.773 -2.792 -1.935 14.186 Atomic orbital electron populations 1.90645 1.17624 1.89840 1.63400 1.17224 0.85700 0.84449 0.77290 1.90712 1.73477 1.32202 1.59831 1.24585 0.93917 1.03611 0.91715 1.22758 0.95599 0.98737 0.97723 1.21964 0.92377 0.98910 1.05552 1.20063 0.78932 0.90315 0.78471 1.91073 1.60282 1.25836 1.50890 1.44173 1.20088 1.15249 1.52702 1.17363 0.92859 0.89686 0.87214 1.22224 0.98226 0.90072 1.02286 1.21357 0.92831 1.01568 0.89869 1.21782 1.02265 0.94297 0.97030 1.26482 0.82845 0.91875 0.60846 1.99999 1.99723 1.15391 1.99987 1.99921 1.95950 1.22565 1.97379 1.99920 1.98304 1.32379 1.86868 1.99918 1.94078 1.28520 1.94367 1.99921 1.84428 1.34038 1.97424 1.21333 1.01161 1.02522 0.93125 1.21811 0.96819 0.96937 0.96125 1.22626 0.96460 0.97822 0.99633 1.21839 0.97915 0.96176 0.95719 0.88668 0.88480 0.74856 0.79753 0.79972 0.80678 0.80346 0.91751 0.90893 0.91244 0.91279 0.90936 0.91145 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 547. 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 -24.24 18.00 -20.22 -0.36 -24.61 16 2 C 0.52 16.01 7.26 36.01 0.26 16.27 16 3 O -0.65 -21.33 14.13 -28.19 -0.40 -21.73 16 4 C -0.14 -3.02 2.80 -154.54 -0.43 -3.45 16 5 C -0.11 -2.02 9.40 -26.73 -0.25 -2.27 16 6 C -0.18 -3.16 2.80 -154.54 -0.43 -3.60 16 7 C 0.54 9.23 7.30 -10.99 -0.08 9.15 16 8 O -0.42 -9.30 10.19 -19.57 -0.20 -9.50 16 9 N -0.67 -7.79 5.30 -9.86 -0.05 -7.84 16 10 C 0.23 2.44 6.29 -83.69 -0.53 1.91 16 11 C -0.11 -1.14 8.70 -39.39 -0.34 -1.48 16 12 C -0.04 -0.28 10.04 -39.61 -0.40 -0.68 16 13 C -0.14 -1.16 8.62 -39.55 -0.34 -1.50 16 14 C 0.39 4.45 4.82 -39.61 -0.19 4.26 16 15 F -0.15 -3.04 16.66 2.25 0.04 -3.01 16 16 F -0.16 -2.70 15.31 2.25 0.03 -2.66 16 17 F -0.18 -2.95 15.29 2.25 0.03 -2.92 16 18 F -0.17 -2.79 15.31 2.25 0.03 -2.76 16 19 F -0.16 -2.78 15.32 2.25 0.03 -2.75 16 20 C -0.16 -1.64 8.54 -39.39 -0.34 -1.97 16 21 C -0.08 -1.00 6.14 -25.07 -0.15 -1.15 16 22 C -0.13 -1.64 6.46 -24.42 -0.16 -1.80 16 23 C -0.08 -1.43 6.52 -24.76 -0.16 -1.59 16 24 H 0.10 1.40 7.21 -51.93 -0.37 1.03 16 25 H 0.10 1.90 8.14 -51.93 -0.42 1.48 16 26 H 0.41 3.36 8.52 -40.82 -0.35 3.01 16 27 H 0.19 2.41 6.24 -52.48 -0.33 2.08 16 28 H 0.18 0.72 8.06 -52.49 -0.42 0.30 16 29 H 0.18 1.28 7.39 -52.49 -0.39 0.89 16 30 H 0.18 1.65 7.39 -52.49 -0.39 1.26 16 31 H 0.06 0.60 8.14 -51.93 -0.42 0.17 16 32 H 0.07 0.90 8.14 -51.93 -0.42 0.47 16 33 H 0.07 0.80 7.38 -51.93 -0.38 0.42 16 34 H 0.07 0.74 8.14 -51.93 -0.42 0.32 16 35 H 0.07 1.35 8.14 -51.93 -0.42 0.93 16 36 H 0.07 1.26 8.14 -51.93 -0.42 0.83 16 LS Contribution 322.23 15.07 4.86 4.86 Total: -1.00 -42.93 322.23 -4.69 -47.62 By element: Atomic # 1 Polarization: 18.35 SS G_CDS: -5.17 Total: 13.18 kcal Atomic # 6 Polarization: 15.64 SS G_CDS: -3.54 Total: 12.10 kcal Atomic # 7 Polarization: -7.79 SS G_CDS: -0.05 Total: -7.84 kcal Atomic # 8 Polarization: -54.87 SS G_CDS: -0.96 Total: -55.83 kcal Atomic # 9 Polarization: -14.27 SS G_CDS: 0.18 Total: -14.09 kcal Total LS contribution 4.86 Total: 4.86 kcal Total: -42.93 -4.69 -47.62 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. REAL300000674719.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 326.728 kcal (2) G-P(sol) polarization free energy of solvation -42.928 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 283.799 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.694 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.623 kcal (6) G-S(sol) free energy of system = (1) + (5) 279.105 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 26.04 seconds