Wall clock time and date at job start Mon Jan 13 2020 19:43:04 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 N 1.46500 * 1 3 3 C 1.46503 * 120.00028 * 2 1 4 4 C 1.50699 * 109.47024 * 89.99924 * 3 2 1 5 5 C 1.38218 * 119.99846 * 270.27288 * 4 3 2 6 6 C 1.38257 * 119.99776 * 180.02562 * 5 4 3 7 7 C 1.38218 * 119.99919 * 359.97438 * 6 5 4 8 8 C 1.38250 * 119.99888 * 359.97438 * 7 6 5 9 Xx 1.81005 * 119.99420 * 179.97438 * 8 7 6 10 9 F 7.25614 * 136.05829 * 81.64540 * 2 1 3 11 10 F 1.60996 * 90.00289 * 314.99885 * 9 8 7 12 11 F 1.61007 * 89.99798 * 135.00364 * 9 8 7 13 12 F 1.60997 * 90.00124 * 44.99976 * 9 8 7 14 13 F 1.61004 * 89.99640 * 224.99917 * 9 8 7 15 14 C 1.38215 * 120.00360 * 359.81226 * 8 7 6 16 15 C 1.34778 * 120.00165 * 180.02562 * 2 1 3 17 16 O 1.21281 * 120.00023 * 184.44779 * 16 2 1 18 17 C 1.50698 * 120.00106 * 4.43795 * 16 2 1 19 18 C 1.50704 * 110.90834 * 56.42954 * 18 16 2 20 19 O 1.21921 * 120.00108 * 54.32022 * 19 18 16 21 20 O 1.21923 * 119.99888 * 234.31778 * 19 18 16 22 21 C 1.54629 * 111.04004 * 180.43868 * 18 16 2 23 22 C 1.51098 * 104.72726 * 93.40187 * 22 18 16 24 23 C 1.30527 * 111.10413 * 16.43333 * 23 22 18 25 24 C 1.51102 * 111.10141 * 0.02562 * 24 23 22 26 25 H 1.09005 * 109.47068 * 90.32123 * 1 2 3 27 26 H 1.08999 * 109.46780 * 210.32363 * 1 2 3 28 27 H 1.08994 * 109.47296 * 330.32181 * 1 2 3 29 28 H 1.08994 * 109.47388 * 209.99977 * 3 2 1 30 29 H 1.09002 * 109.47259 * 329.99896 * 3 2 1 31 30 H 1.07998 * 119.99905 * 359.97438 * 5 4 3 32 31 H 1.07997 * 119.99907 * 179.97438 * 6 5 4 33 32 H 1.08002 * 119.99346 * 179.97438 * 7 6 5 34 33 H 1.07995 * 119.99602 * 179.97438 * 15 8 7 35 34 H 1.09003 * 110.39055 * 212.21807 * 22 18 16 36 35 H 1.09009 * 110.38633 * 334.58677 * 22 18 16 37 36 H 1.07997 * 124.44828 * 196.41947 * 23 22 18 38 37 H 1.08001 * 124.44778 * 179.97438 * 24 23 22 39 38 H 1.09005 * 110.38493 * 224.74601 * 25 24 23 40 39 H 1.09005 * 110.38631 * 102.37190 * 25 24 23 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 7 1.4650 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4487 1.7038 1.4208 5 6 1.5245 2.4971 2.0742 6 6 1.7552 2.8966 3.3776 7 6 2.9097 2.5023 4.0272 8 6 3.8335 1.7079 3.3739 9 9 6.6898 0.7316 4.9818 10 9 5.5483 2.6918 4.7739 11 9 5.1430 -0.3077 3.6752 12 9 4.4843 0.8284 5.5353 13 9 6.2069 1.5557 2.9138 14 6 3.6008 1.3048 2.0725 15 6 2.1389 -1.1672 -0.0005 16 8 3.3490 -1.1688 0.0809 17 6 1.3889 -2.4703 -0.1021 18 6 0.5266 -2.4997 -1.3377 19 8 1.0211 -2.2853 -2.4314 20 8 -0.6654 -2.7378 -1.2437 21 6 2.3598 -3.6734 -0.0730 22 6 2.4264 -4.0782 1.3813 23 6 1.4374 -3.5616 2.0586 24 6 0.5461 -2.7268 1.1689 25 1 -0.3633 -0.0058 -1.0277 26 1 -0.3633 -0.8871 0.5189 27 1 -0.3633 0.8928 0.5088 28 1 3.1499 1.1385 -0.5138 29 1 1.6085 2.0284 -0.5139 30 1 0.6226 2.8056 1.5664 31 1 1.0333 3.5169 3.8880 32 1 3.0899 2.8148 5.0452 33 1 4.3227 0.6846 1.5621 34 1 1.9686 -4.4918 -0.6774 35 1 3.3456 -3.3745 -0.4295 36 1 3.1917 -4.7118 1.8046 37 1 1.2768 -3.7120 3.1160 38 1 0.2986 -1.7839 1.6566 39 1 -0.3619 -3.2756 0.9187 RHF calculation, no. of doubly occupied orbitals= 67 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 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 REAL300005947781.mol2 40 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 19:43:04 Heat of formation + Delta-G solvation = 272.163801 kcal Electronic energy + Delta-G solvation = -35524.254113 eV Core-core repulsion = 29828.924884 eV Total energy + Delta-G solvation = -5695.329229 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 352.111 amu Computer time = 15.93 seconds Orbital eigenvalues (eV) -43.19052 -43.12231 -42.58131 -42.46468 -42.12316 -40.77376 -39.94247 -37.52518 -36.22619 -35.36324 -32.67793 -32.46735 -31.68074 -29.22316 -27.81088 -27.07225 -25.86071 -23.28005 -22.49685 -21.44505 -19.74652 -18.44300 -17.74943 -17.51845 -16.37340 -16.12051 -15.83550 -15.65321 -15.31145 -14.91309 -14.29336 -14.05722 -14.00216 -13.87618 -13.63651 -13.57734 -13.25706 -13.08346 -12.96609 -12.95160 -12.80730 -12.67145 -12.62388 -12.41196 -12.31842 -12.30830 -12.12727 -12.01367 -11.97857 -11.91996 -11.83426 -11.76642 -11.59840 -11.21536 -11.14675 -10.77712 -10.52771 -10.21505 -10.01737 -9.99118 -9.71736 -9.26938 -8.49957 -8.32457 -7.81131 -7.73914 -7.29639 -3.89111 -3.50095 -2.17545 0.08566 0.22706 2.54308 2.80156 3.14716 3.39097 3.56778 3.77445 4.09712 4.17696 4.26607 4.61136 4.81923 4.96504 5.01536 5.25817 5.26920 5.30207 5.34899 5.39084 5.48761 5.56763 5.68914 5.79377 5.80312 5.93751 6.02630 6.14891 6.28610 6.44783 6.52391 6.61730 6.67154 6.74088 6.90825 7.06537 7.45770 7.64445 8.64411 10.27306 10.68734 Molecular weight = 352.11amu Principal moments of inertia in cm(-1) A = 0.013810 B = 0.004201 C = 0.003723 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2027.034046 B = 6663.453130 C = 7519.992608 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.067 3.933 2 N -0.613 5.613 3 C 0.154 3.846 4 C -0.046 4.046 5 C -0.092 4.092 6 C -0.070 4.070 7 C -0.113 4.113 8 C 0.371 3.629 9 F -0.029 7.029 10 F -0.262 7.262 11 F -0.179 7.179 12 F -0.135 7.135 13 F -0.188 7.188 14 C -0.092 4.092 15 C 0.561 3.439 16 O -0.544 6.544 17 C -0.154 4.154 18 C 0.518 3.482 19 O -0.681 6.681 20 O -0.680 6.680 21 C -0.066 4.066 22 C -0.156 4.156 23 C -0.182 4.182 24 C -0.077 4.077 25 H 0.067 0.933 26 H 0.096 0.904 27 H 0.060 0.940 28 H 0.103 0.897 29 H 0.106 0.894 30 H 0.164 0.836 31 H 0.175 0.825 32 H 0.175 0.825 33 H 0.185 0.815 34 H 0.076 0.924 35 H 0.081 0.919 36 H 0.118 0.882 37 H 0.118 0.882 38 H 0.062 0.938 39 H 0.102 0.898 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.888 13.360 11.064 17.449 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 -0.075 4.075 2 N -0.346 5.346 3 C 0.030 3.970 4 C -0.048 4.048 5 C -0.110 4.110 6 C -0.088 4.088 7 C -0.131 4.131 8 C 0.364 3.636 9 F -0.029 7.029 10 F -0.259 7.259 11 F -0.177 7.177 12 F -0.134 7.134 13 F -0.186 7.186 14 C -0.110 4.110 15 C 0.351 3.649 16 O -0.420 6.420 17 C -0.160 4.160 18 C 0.351 3.649 19 O -0.596 6.596 20 O -0.595 6.595 21 C -0.104 4.104 22 C -0.174 4.174 23 C -0.200 4.200 24 C -0.113 4.113 25 H 0.086 0.914 26 H 0.115 0.885 27 H 0.078 0.922 28 H 0.122 0.878 29 H 0.124 0.876 30 H 0.181 0.819 31 H 0.192 0.808 32 H 0.192 0.808 33 H 0.202 0.798 34 H 0.094 0.906 35 H 0.100 0.900 36 H 0.136 0.864 37 H 0.136 0.864 38 H 0.081 0.919 39 H 0.120 0.880 Dipole moment (debyes) X Y Z Total from point charges -1.513 13.331 10.698 17.160 hybrid contribution 1.442 -0.428 1.119 1.875 sum -0.071 12.903 11.817 17.497 Atomic orbital electron populations 1.22231 0.78259 1.03309 1.03702 1.47754 1.07483 1.04304 1.75094 1.20424 1.00466 0.87334 0.88750 1.20799 0.89521 0.95987 0.98524 1.21752 0.99474 0.95219 0.94539 1.21373 0.93442 0.99703 0.94254 1.21825 0.90061 0.96674 1.04492 1.26745 0.53425 0.99787 0.83650 1.99964 1.83993 1.82422 1.36535 1.99923 1.90445 1.43086 1.92481 1.99932 1.93709 1.76540 1.47475 1.99953 1.99194 1.28999 1.85250 1.99916 1.86139 1.88711 1.43838 1.21960 0.99024 1.00267 0.89707 1.20331 0.87212 0.84791 0.72523 1.90563 1.14416 1.87183 1.49884 1.23094 0.98641 0.91755 1.02503 1.17535 0.85407 0.77160 0.84817 1.90695 1.78797 1.60868 1.29212 1.90643 1.18718 1.61064 1.89083 1.21026 0.99594 0.95791 0.93976 1.23303 0.98021 0.99875 0.96219 1.23290 0.97410 1.00717 0.98608 1.21388 0.99073 0.98862 0.92019 0.91420 0.88525 0.92171 0.87834 0.87587 0.81880 0.80787 0.80759 0.79784 0.90568 0.90033 0.86384 0.86442 0.91940 0.87995 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 266. 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 0.07 1.04 8.76 59.85 0.52 1.57 16 2 N -0.61 -10.35 2.85 -182.96 -0.52 -10.88 16 3 C 0.15 1.85 5.50 -5.19 -0.03 1.82 16 4 C -0.05 -0.46 5.46 -104.62 -0.57 -1.03 16 5 C -0.09 -0.53 9.70 -39.58 -0.38 -0.91 16 6 C -0.07 -0.33 10.05 -39.58 -0.40 -0.73 16 7 C -0.11 -0.93 8.62 -39.58 -0.34 -1.27 16 8 C 0.37 4.72 4.82 -39.59 -0.19 4.53 16 9 F -0.03 -0.58 16.66 2.25 0.04 -0.54 16 10 F -0.26 -4.64 15.32 2.25 0.03 -4.61 16 11 F -0.18 -3.60 15.30 2.25 0.03 -3.56 16 12 F -0.13 -2.30 15.31 2.25 0.03 -2.26 16 13 F -0.19 -3.60 15.32 2.25 0.03 -3.57 16 14 C -0.09 -1.17 8.16 -39.58 -0.32 -1.49 16 15 C 0.56 12.13 6.35 -10.99 -0.07 12.06 16 16 O -0.54 -12.48 14.40 5.56 0.08 -12.40 16 17 C -0.15 -3.63 0.51 -155.09 -0.08 -3.71 16 18 C 0.52 15.00 4.75 36.01 0.17 15.17 16 19 O -0.68 -22.39 17.81 -20.23 -0.36 -22.75 16 20 O -0.68 -20.77 15.92 -20.23 -0.32 -21.09 16 21 C -0.07 -1.50 5.71 -26.83 -0.15 -1.66 16 22 C -0.16 -2.99 10.77 -35.70 -0.38 -3.38 16 23 C -0.18 -3.32 10.77 -35.70 -0.38 -3.71 16 24 C -0.08 -1.53 4.54 -26.82 -0.12 -1.65 16 25 H 0.07 1.25 7.75 -51.93 -0.40 0.85 16 26 H 0.10 1.70 3.74 -51.93 -0.19 1.50 16 27 H 0.06 0.59 8.06 -51.93 -0.42 0.18 16 28 H 0.10 1.39 7.43 -51.93 -0.39 1.01 16 29 H 0.11 0.87 8.02 -51.93 -0.42 0.45 16 30 H 0.16 0.44 8.05 -52.49 -0.42 0.01 16 31 H 0.17 0.11 8.06 -52.49 -0.42 -0.31 16 32 H 0.18 1.25 7.40 -52.49 -0.39 0.86 16 33 H 0.19 2.88 6.76 -52.49 -0.35 2.53 16 34 H 0.08 1.77 7.89 -51.93 -0.41 1.36 16 35 H 0.08 1.91 7.00 -51.92 -0.36 1.54 16 36 H 0.12 1.96 8.06 -52.49 -0.42 1.54 16 37 H 0.12 1.80 8.06 -52.49 -0.42 1.38 16 38 H 0.06 1.10 5.93 -51.93 -0.31 0.79 16 39 H 0.10 2.20 6.94 -51.93 -0.36 1.84 16 LS Contribution 342.50 15.07 5.16 5.16 Total: -1.00 -41.13 342.50 -4.22 -45.34 By element: Atomic # 1 Polarization: 21.22 SS G_CDS: -5.69 Total: 15.52 kcal Atomic # 6 Polarization: 18.36 SS G_CDS: -2.74 Total: 15.63 kcal Atomic # 7 Polarization: -10.35 SS G_CDS: -0.52 Total: -10.88 kcal Atomic # 8 Polarization: -55.63 SS G_CDS: -0.60 Total: -56.24 kcal Atomic # 9 Polarization: -14.72 SS G_CDS: 0.18 Total: -14.54 kcal Total LS contribution 5.16 Total: 5.16 kcal Total: -41.13 -4.22 -45.34 kcal The number of atoms in the molecule is 39 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. REAL300005947781.mol2 40 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 317.507 kcal (2) G-P(sol) polarization free energy of solvation -41.128 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 276.379 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.216 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.343 kcal (6) G-S(sol) free energy of system = (1) + (5) 272.164 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.93 seconds