Wall clock time and date at job start Tue Jan 14 2020 13:31:25 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 1.21921 * 119.99873 * 2 1 4 4 C 1.50705 * 120.00242 * 179.71393 * 2 1 3 5 5 C 1.53003 * 112.84641 * 281.20495 * 4 2 1 6 6 N 1.46500 * 109.47565 * 50.33098 * 5 4 2 7 7 C 1.34775 * 119.99676 * 180.02562 * 6 5 4 8 8 O 1.21580 * 120.00648 * 359.97438 * 7 6 5 9 9 N 1.34782 * 119.99591 * 179.97438 * 7 6 5 10 10 C 1.39945 * 120.00125 * 175.36358 * 9 7 6 11 11 C 1.38850 * 120.06484 * 35.34335 * 10 9 7 12 12 C 1.38134 * 119.92429 * 179.97438 * 11 10 9 13 13 C 1.38261 * 120.07281 * 0.02562 * 12 11 10 14 14 C 1.38302 * 120.14013 * 0.02562 * 13 12 11 15 Xx 1.81002 * 119.96804 * 179.97438 * 14 13 12 16 15 F 8.83829 * 123.98428 * 175.71606 * 6 1 2 17 16 F 1.61003 * 89.99723 * 315.00021 * 15 14 13 18 17 F 1.60994 * 90.00029 * 134.99721 * 15 14 13 19 18 F 1.61002 * 89.99611 * 44.99708 * 15 14 13 20 19 F 1.60994 * 90.00141 * 225.00027 * 15 14 13 21 20 C 1.38096 * 120.06684 * 359.69510 * 14 13 12 22 21 C 1.53774 * 113.61084 * 52.50599 * 4 2 1 23 22 C 1.53778 * 87.07978 * 89.11757 * 22 4 2 24 23 C 1.53774 * 113.61474 * 150.00676 * 4 2 1 25 24 H 1.09003 * 109.46710 * 170.33210 * 5 4 2 26 25 H 1.09001 * 109.46795 * 290.32354 * 5 4 2 27 26 H 0.97000 * 119.99877 * 359.97438 * 6 5 4 28 27 H 0.97002 * 120.00012 * 355.36586 * 9 7 6 29 28 H 1.07992 * 120.03462 * 359.95190 * 11 10 9 30 29 H 1.08002 * 119.96148 * 180.02562 * 12 11 10 31 30 H 1.08001 * 119.92980 * 179.97438 * 13 12 11 32 31 H 1.08005 * 120.03334 * 180.02562 * 21 14 13 33 32 H 1.09004 * 113.61341 * 203.66838 * 22 4 2 34 33 H 1.09003 * 113.62007 * 334.56930 * 22 4 2 35 34 H 1.09001 * 113.61263 * 139.97957 * 23 22 4 36 35 H 1.08999 * 113.61516 * 270.87585 * 23 22 4 37 36 H 1.09002 * 113.61652 * 25.43081 * 24 4 2 38 37 H 1.09001 * 113.61428 * 156.33796 * 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 1.9728 -1.3051 0.0065 5 6 2.0326 -1.9496 1.3929 6 7 0.6846 -2.0059 1.9639 7 6 0.4929 -2.5370 3.1877 8 8 1.4384 -2.9698 3.8176 9 7 -0.7472 -2.5882 3.7132 10 6 -0.9614 -3.2262 4.9403 11 6 0.0029 -3.1586 5.9370 12 6 -0.2117 -3.7889 7.1473 13 6 -1.3849 -4.4870 7.3664 14 6 -2.3468 -4.5570 6.3752 15 9 -5.2450 -6.2896 6.9242 16 9 -3.0356 -6.6837 7.3085 17 9 -4.7256 -4.2618 6.0253 18 9 -4.0100 -4.7928 8.1205 19 9 -3.7512 -6.1526 5.2133 20 6 -2.1407 -3.9242 5.1652 21 6 1.5380 -2.2729 -1.1066 22 6 2.5995 -1.6032 -1.9952 23 6 3.3376 -1.2319 -0.6982 24 1 2.4332 -2.9597 1.3069 25 1 2.6776 -1.3570 2.0415 26 1 -0.0697 -1.6602 1.4615 27 1 -1.4913 -2.1829 3.2409 28 1 0.9197 -2.6141 5.7661 29 1 0.5377 -3.7364 7.9232 30 1 -1.5501 -4.9793 8.3134 31 1 -2.8925 -3.9789 4.3916 32 1 1.7513 -3.3184 -0.8841 33 1 0.5162 -2.1123 -1.4505 34 1 3.1478 -2.3044 -2.6242 35 1 2.2258 -0.7408 -2.5472 36 1 3.7686 -0.2308 -0.7124 37 1 4.0429 -1.9928 -0.3640 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 REAL300013493706.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 13:31:25 Heat of formation + Delta-G solvation = 264.936312 kcal Electronic energy + Delta-G solvation = -31950.263256 eV Core-core repulsion = 26317.420849 eV Total energy + Delta-G solvation = -5632.842407 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 341.106 amu Computer time = 36.98 seconds Orbital eigenvalues (eV) -43.03405 -42.91436 -42.79569 -42.73214 -42.44794 -41.28541 -39.72746 -38.92045 -35.85210 -35.34701 -34.35382 -32.46490 -31.86049 -30.54659 -27.83359 -24.96589 -23.87242 -23.57871 -22.49424 -20.97568 -20.30792 -18.77244 -18.07156 -17.21014 -16.61589 -16.30419 -15.55300 -15.34973 -15.05424 -14.76937 -14.58255 -14.33710 -13.96383 -13.81642 -13.68908 -13.54875 -13.42074 -13.17095 -13.07555 -13.05550 -12.81699 -12.80858 -12.80164 -12.65308 -12.48633 -12.45545 -12.33902 -12.25365 -12.24503 -11.76501 -11.22257 -11.05045 -10.98719 -10.57014 -10.46871 -10.36906 -10.16854 -10.00433 -9.69477 -9.58728 -9.19090 -8.71110 -7.89770 -7.78040 -7.29628 -3.96689 -3.47639 -2.45701 0.03276 0.12812 2.20069 2.48749 3.04565 3.48569 3.78182 3.90917 4.07369 4.27347 4.43215 4.75557 4.91782 5.06485 5.23644 5.30296 5.32190 5.35805 5.48613 5.55699 5.66230 5.81389 5.93542 6.02544 6.12670 6.14821 6.26198 6.47164 6.51236 6.57812 6.62618 6.83022 6.99260 7.10014 7.89458 8.37193 10.28391 10.68091 Molecular weight = 341.11amu Principal moments of inertia in cm(-1) A = 0.021057 B = 0.002540 C = 0.002465 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1329.412357 B =11019.744689 C =11357.003571 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.694 6.694 2 C 0.519 3.481 3 O -0.683 6.683 4 C -0.163 4.163 5 C 0.169 3.831 6 N -0.710 5.710 7 C 0.702 3.298 8 O -0.582 6.582 9 N -0.680 5.680 10 C 0.241 3.759 11 C -0.105 4.105 12 C -0.042 4.042 13 C -0.134 4.134 14 C 0.396 3.604 15 F -0.144 7.144 16 F -0.167 7.167 17 F -0.172 7.172 18 F -0.173 7.173 19 F -0.163 7.163 20 C -0.160 4.160 21 C -0.123 4.123 22 C -0.136 4.136 23 C -0.117 4.117 24 H 0.062 0.938 25 H 0.065 0.935 26 H 0.419 0.581 27 H 0.421 0.579 28 H 0.183 0.817 29 H 0.183 0.817 30 H 0.181 0.819 31 H 0.186 0.814 32 H 0.068 0.932 33 H 0.069 0.931 34 H 0.058 0.942 35 H 0.077 0.923 36 H 0.078 0.922 37 H 0.069 0.931 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.046 -9.118 11.584 14.779 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 -0.611 6.611 2 C 0.353 3.647 3 O -0.597 6.597 4 C -0.166 4.166 5 C 0.045 3.955 6 N -0.366 5.366 7 C 0.403 3.597 8 O -0.460 6.460 9 N -0.327 5.327 10 C 0.142 3.858 11 C -0.125 4.125 12 C -0.060 4.060 13 C -0.152 4.152 14 C 0.389 3.611 15 F -0.144 7.144 16 F -0.165 7.165 17 F -0.170 7.170 18 F -0.172 7.172 19 F -0.162 7.162 20 C -0.181 4.181 21 C -0.160 4.160 22 C -0.174 4.174 23 C -0.155 4.155 24 H 0.080 0.920 25 H 0.084 0.916 26 H 0.259 0.741 27 H 0.259 0.741 28 H 0.200 0.800 29 H 0.200 0.800 30 H 0.198 0.802 31 H 0.203 0.797 32 H 0.087 0.913 33 H 0.088 0.912 34 H 0.077 0.923 35 H 0.096 0.904 36 H 0.097 0.903 37 H 0.087 0.913 Dipole moment (debyes) X Y Z Total from point charges 1.806 -9.032 11.927 15.070 hybrid contribution -1.933 -0.748 -0.382 2.107 sum -0.126 -9.780 11.545 15.131 Atomic orbital electron populations 1.90572 1.17598 1.89962 1.62949 1.17565 0.85858 0.85099 0.76130 1.90648 1.73948 1.33685 1.61434 1.23647 0.99173 1.01806 0.91949 1.21115 0.81210 0.99535 0.93615 1.45465 1.13251 1.62175 1.15721 1.15884 0.81855 0.79550 0.82459 1.90882 1.39652 1.54089 1.61384 1.42812 1.11556 1.57667 1.20655 1.16921 0.90510 0.91683 0.86687 1.22134 1.01009 0.99066 0.90274 1.21319 0.92189 0.94169 0.98346 1.21896 0.89684 1.02197 1.01446 1.26285 0.50369 0.90078 0.94398 2.00000 1.78441 1.47527 1.88389 1.99921 1.61061 1.57366 1.98189 1.99921 1.88775 1.28800 1.99533 1.99920 1.97013 1.46809 1.73436 1.99920 1.77686 1.71545 1.67034 1.21388 1.00498 0.98867 0.97371 1.22810 0.99606 0.96915 0.96685 1.22689 0.98126 1.00247 0.96301 1.22699 0.95306 1.01966 0.95573 0.91975 0.91643 0.74102 0.74062 0.79984 0.79960 0.80152 0.79736 0.91300 0.91208 0.92346 0.90403 0.90297 0.91283 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 766. 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 -0.69 -20.66 16.01 -20.23 -0.32 -20.98 16 2 C 0.52 14.59 6.30 36.01 0.23 14.81 16 3 O -0.68 -21.92 17.07 -20.23 -0.35 -22.26 16 4 C -0.16 -3.44 0.99 -154.85 -0.15 -3.59 16 5 C 0.17 3.11 5.12 -4.04 -0.02 3.08 16 6 N -0.71 -12.12 5.32 -65.22 -0.35 -12.47 16 7 C 0.70 10.25 8.41 -86.91 -0.73 9.52 16 8 O -0.58 -9.27 13.79 5.30 0.07 -9.19 16 9 N -0.68 -7.20 5.34 -14.22 -0.08 -7.28 16 10 C 0.24 2.15 6.29 -83.69 -0.53 1.63 16 11 C -0.10 -0.79 8.70 -39.39 -0.34 -1.13 16 12 C -0.04 -0.19 10.04 -39.61 -0.40 -0.59 16 13 C -0.13 -0.88 8.62 -39.55 -0.34 -1.22 16 14 C 0.40 3.97 4.82 -39.61 -0.19 3.77 16 15 F -0.14 -2.79 16.67 2.25 0.04 -2.75 16 16 F -0.17 -2.60 15.31 2.25 0.03 -2.57 16 17 F -0.17 -2.79 15.30 2.25 0.03 -2.76 16 18 F -0.17 -2.69 15.32 2.25 0.03 -2.65 16 19 F -0.16 -2.69 15.31 2.25 0.03 -2.65 16 20 C -0.16 -1.43 8.54 -39.40 -0.34 -1.76 16 21 C -0.12 -2.25 7.18 -25.92 -0.19 -2.44 16 22 C -0.14 -2.43 7.80 -25.92 -0.20 -2.63 16 23 C -0.12 -2.21 7.15 -25.92 -0.19 -2.40 16 24 H 0.06 1.02 7.98 -51.93 -0.41 0.61 16 25 H 0.07 1.26 8.14 -51.93 -0.42 0.83 16 26 H 0.42 7.67 6.57 -40.82 -0.27 7.40 16 27 H 0.42 3.71 8.84 -40.82 -0.36 3.35 16 28 H 0.18 1.58 6.24 -52.49 -0.33 1.26 16 29 H 0.18 0.17 8.06 -52.49 -0.42 -0.26 16 30 H 0.18 0.97 7.39 -52.49 -0.39 0.58 16 31 H 0.19 1.56 7.39 -52.48 -0.39 1.17 16 32 H 0.07 1.08 7.99 -51.93 -0.41 0.66 16 33 H 0.07 1.38 7.89 -51.93 -0.41 0.97 16 34 H 0.06 0.85 8.14 -51.93 -0.42 0.43 16 35 H 0.08 1.53 8.14 -51.93 -0.42 1.11 16 36 H 0.08 1.66 7.44 -51.93 -0.39 1.27 16 37 H 0.07 1.08 8.10 -51.93 -0.42 0.66 16 LS Contribution 333.70 15.07 5.03 5.03 Total: -1.00 -38.77 333.70 -4.67 -43.44 By element: Atomic # 1 Polarization: 25.53 SS G_CDS: -5.47 Total: 20.06 kcal Atomic # 6 Polarization: 20.44 SS G_CDS: -3.39 Total: 17.06 kcal Atomic # 7 Polarization: -19.32 SS G_CDS: -0.42 Total: -19.75 kcal Atomic # 8 Polarization: -51.84 SS G_CDS: -0.60 Total: -52.44 kcal Atomic # 9 Polarization: -13.57 SS G_CDS: 0.18 Total: -13.39 kcal Total LS contribution 5.03 Total: 5.03 kcal Total: -38.77 -4.67 -43.44 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. REAL300013493706.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 308.373 kcal (2) G-P(sol) polarization free energy of solvation -38.766 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 269.607 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.671 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.437 kcal (6) G-S(sol) free energy of system = (1) + (5) 264.936 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 36.98 seconds