Wall clock time and date at job start Mon Jan 13 2020 17:42:43 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 1.21924 * 1 3 3 O 1.21920 * 120.00338 * 2 1 4 4 C 1.50703 * 119.99429 * 179.72083 * 2 1 3 5 5 C 1.54479 * 110.37127 * 248.16382 * 4 2 1 6 6 C 1.54505 * 104.06306 * 142.81128 * 5 4 2 7 7 C 1.54478 * 104.06251 * 0.02562 * 6 5 4 8 8 C 1.50706 * 110.37320 * 217.18834 * 7 6 5 9 9 O 1.21281 * 119.99789 * 114.99737 * 8 7 6 10 10 N 1.34776 * 119.99813 * 294.99736 * 8 7 6 11 11 C 1.39924 * 119.99917 * 175.35694 * 10 8 7 12 12 C 1.38849 * 120.06765 * 35.33689 * 11 10 8 13 13 C 1.38134 * 119.92880 * 180.02562 * 12 11 10 14 14 C 1.38262 * 120.07013 * 0.02562 * 13 12 11 15 15 C 1.38308 * 120.14103 * 0.02562 * 14 13 12 16 Xx 1.80997 * 119.96302 * 179.97438 * 15 14 13 17 16 F 8.82678 * 131.48597 * 176.15235 * 6 1 2 18 17 F 1.61000 * 89.99998 * 314.99608 * 16 15 14 19 18 F 1.61000 * 90.00002 * 134.99608 * 16 15 14 20 19 F 1.61007 * 90.00170 * 44.99853 * 16 15 14 21 20 F 1.60994 * 89.99754 * 224.99649 * 16 15 14 22 21 C 1.38088 * 120.06733 * 359.67026 * 15 14 13 23 22 O 1.44419 * 110.37463 * 3.54799 * 4 2 1 24 23 H 1.09003 * 110.32945 * 125.79822 * 4 2 1 25 24 H 1.09002 * 110.51540 * 261.45732 * 5 4 2 26 25 H 1.09007 * 110.51025 * 24.16989 * 5 4 2 27 26 H 1.09003 * 110.51295 * 118.64572 * 6 5 4 28 27 H 1.09000 * 110.51399 * 241.35505 * 6 5 4 29 28 H 1.08999 * 110.37545 * 94.96474 * 7 6 5 30 29 H 0.96996 * 120.00308 * 355.36174 * 10 8 7 31 30 H 1.07999 * 120.04204 * 359.97438 * 12 11 10 32 31 H 1.08005 * 119.96838 * 180.02562 * 13 12 11 33 32 H 1.08005 * 119.92950 * 179.97438 * 14 13 12 34 33 H 1.08005 * 120.03086 * 180.02562 * 22 15 14 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 1.8289 1.0558 0.0000 4 6 1.9726 -1.3052 0.0064 5 6 2.7080 -1.4951 1.3516 6 6 2.5841 -3.0085 1.6368 7 6 1.7891 -3.5541 0.4298 8 6 0.8400 -4.6375 0.8732 9 8 -0.3576 -4.4688 0.7830 10 7 1.3222 -5.7939 1.3699 11 6 0.4433 -6.7604 1.8714 12 6 -0.7966 -6.9492 1.2756 13 6 -1.6622 -7.9037 1.7734 14 6 -1.2953 -8.6703 2.8640 15 6 -0.0614 -8.4839 3.4603 16 9 0.8392 -10.3870 6.1562 17 9 -1.0409 -9.2551 5.5373 18 9 1.8682 -9.7240 4.2391 19 9 -0.1319 -10.8075 4.1415 20 9 0.9592 -8.1717 5.6348 21 6 0.8109 -7.5356 2.9636 22 8 1.0537 -2.4166 -0.0720 23 1 2.6798 -1.3383 -0.8225 24 1 3.7555 -1.2086 1.2581 25 1 2.2216 -0.9172 2.1376 26 1 3.5703 -3.4703 1.6843 27 1 2.0365 -3.1789 2.5638 28 1 2.4694 -3.9350 -0.3318 29 1 2.2784 -5.9563 1.3798 30 1 -1.0843 -6.3499 0.4245 31 1 -2.6266 -8.0514 1.3102 32 1 -1.9741 -9.4156 3.2515 33 1 1.7745 -7.3909 3.4295 RHF calculation, no. of doubly occupied orbitals= 62 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 REAL300000674687.mol2 34 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 17:42:43 Heat of formation + Delta-G solvation = 204.272827 kcal Electronic energy + Delta-G solvation = -30086.261879 eV Core-core repulsion = 24508.607862 eV Total energy + Delta-G solvation = -5577.654016 eV No. of doubly occupied orbitals = 62 Molecular weight (most abundant/longest-lived isotopes) = 328.079 amu Computer time = 22.03 seconds Orbital eigenvalues (eV) -43.18042 -43.00678 -42.98518 -42.85948 -42.54622 -41.53318 -39.83705 -38.49210 -36.48303 -35.59490 -32.45975 -32.05505 -31.76978 -30.99372 -29.07816 -24.84436 -23.78024 -22.94150 -21.57720 -20.68185 -18.80939 -18.27689 -17.39107 -17.16836 -16.41741 -16.15788 -15.42082 -15.25615 -14.97858 -14.62065 -14.38109 -14.14203 -13.88784 -13.83160 -13.55038 -13.51443 -13.27405 -13.06129 -12.98842 -12.98231 -12.94336 -12.91377 -12.71882 -12.67025 -12.65840 -12.56033 -12.39148 -11.92107 -11.41634 -11.31718 -11.19409 -11.09918 -10.76625 -10.60712 -10.33036 -10.17147 -10.07637 -9.41756 -9.28222 -7.75582 -7.62638 -7.17347 -4.09384 -3.59054 -2.59469 -0.14179 -0.07304 1.98618 2.06214 2.50173 3.33138 3.63749 3.74177 3.90627 4.08795 4.24965 4.37361 4.57316 4.76823 4.85679 4.90194 5.12257 5.15857 5.18269 5.33096 5.35204 5.39589 5.69825 5.74745 5.83515 6.11782 6.18793 6.54121 6.59030 6.72104 7.25004 7.57639 10.38434 10.81593 Molecular weight = 328.08amu Principal moments of inertia in cm(-1) A = 0.023999 B = 0.002883 C = 0.002748 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1166.439976 B = 9708.914528 C =10186.837644 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.670 6.670 2 C 0.503 3.497 3 O -0.690 6.690 4 C 0.005 3.995 5 C -0.127 4.127 6 C -0.145 4.145 7 C 0.053 3.947 8 C 0.525 3.475 9 O -0.474 6.474 10 N -0.670 5.670 11 C 0.218 3.782 12 C -0.107 4.107 13 C -0.038 4.038 14 C -0.128 4.128 15 C 0.389 3.611 16 F -0.143 7.143 17 F -0.158 7.158 18 F -0.177 7.177 19 F -0.172 7.172 20 F -0.158 7.158 21 C -0.153 4.153 22 O -0.313 6.313 23 H 0.067 0.933 24 H 0.078 0.922 25 H 0.077 0.923 26 H 0.083 0.917 27 H 0.076 0.924 28 H 0.096 0.904 29 H 0.422 0.578 30 H 0.181 0.819 31 H 0.185 0.815 32 H 0.179 0.821 33 H 0.183 0.817 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.170 -22.550 1.757 22.648 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 -0.583 6.583 2 C 0.337 3.663 3 O -0.607 6.607 4 C -0.055 4.055 5 C -0.165 4.165 6 C -0.183 4.183 7 C -0.010 4.010 8 C 0.313 3.687 9 O -0.343 6.343 10 N -0.318 5.318 11 C 0.120 3.880 12 C -0.127 4.127 13 C -0.056 4.056 14 C -0.146 4.146 15 C 0.382 3.618 16 F -0.143 7.143 17 F -0.157 7.157 18 F -0.175 7.175 19 F -0.170 7.170 20 F -0.156 7.156 21 C -0.173 4.173 22 O -0.231 6.231 23 H 0.085 0.915 24 H 0.097 0.903 25 H 0.096 0.904 26 H 0.102 0.898 27 H 0.095 0.905 28 H 0.114 0.886 29 H 0.260 0.740 30 H 0.198 0.802 31 H 0.202 0.798 32 H 0.196 0.804 33 H 0.200 0.800 Dipole moment (debyes) X Y Z Total from point charges -0.127 -21.877 1.529 21.930 hybrid contribution 1.544 -1.308 1.371 2.444 sum 1.417 -23.185 2.900 23.408 Atomic orbital electron populations 1.90682 1.17439 1.89788 1.60376 1.17858 0.86545 0.84855 0.77086 1.90692 1.74162 1.32337 1.63523 1.24763 0.92976 0.92065 0.95700 1.22652 1.01323 0.93563 0.98927 1.22987 0.99926 0.97853 0.97581 1.22819 0.91789 0.89244 0.97098 1.21035 0.90276 0.81242 0.76172 1.90765 1.15759 1.78011 1.49746 1.43745 1.10641 1.15957 1.61462 1.17213 0.92129 0.89738 0.88881 1.22095 0.92236 0.96952 1.01375 1.21352 1.00868 0.92035 0.91329 1.21832 0.94327 1.03936 0.94520 1.26289 0.91426 0.81024 0.63029 2.00000 1.31895 1.83014 1.99365 1.99922 1.20083 1.97913 1.97741 1.99919 1.35871 1.88324 1.93362 1.99918 1.52722 1.76636 1.87702 1.99921 1.62006 1.56477 1.97207 1.21282 1.05030 0.95448 0.95544 1.89478 1.34800 1.15033 1.83777 0.91539 0.90345 0.90425 0.89830 0.90538 0.88617 0.73973 0.80152 0.79793 0.80360 0.80030 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 533. 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 -0.67 -24.16 17.45 -26.44 -0.46 -24.62 16 2 C 0.50 16.21 7.30 36.01 0.26 16.48 16 3 O -0.69 -23.90 18.00 -20.23 -0.36 -24.26 16 4 C 0.00 0.11 3.79 -27.11 -0.10 0.01 16 5 C -0.13 -2.33 6.62 -25.17 -0.17 -2.50 16 6 C -0.15 -1.86 6.61 -25.17 -0.17 -2.02 16 7 C 0.05 0.74 3.71 -27.10 -0.10 0.64 16 8 C 0.52 6.45 6.92 -10.98 -0.08 6.37 16 9 O -0.47 -7.72 14.00 -13.67 -0.19 -7.91 16 10 N -0.67 -4.69 5.32 -9.86 -0.05 -4.74 16 11 C 0.22 1.47 6.29 -83.70 -0.53 0.94 16 12 C -0.11 -0.66 8.70 -39.39 -0.34 -1.00 16 13 C -0.04 -0.14 10.04 -39.61 -0.40 -0.54 16 14 C -0.13 -0.71 8.62 -39.55 -0.34 -1.05 16 15 C 0.39 3.37 4.82 -39.61 -0.19 3.18 16 16 F -0.14 -2.62 16.67 2.25 0.04 -2.58 16 17 F -0.16 -2.34 15.32 2.25 0.03 -2.30 16 18 F -0.18 -2.57 15.29 2.25 0.03 -2.54 16 19 F -0.17 -2.45 15.30 2.25 0.03 -2.42 16 20 F -0.16 -2.41 15.32 2.25 0.03 -2.37 16 21 C -0.15 -1.06 8.54 -39.39 -0.34 -1.40 16 22 O -0.31 -7.05 10.17 -64.19 -0.65 -7.70 16 23 H 0.07 1.43 8.14 -51.93 -0.42 1.01 16 24 H 0.08 1.25 8.14 -51.93 -0.42 0.83 16 25 H 0.08 1.60 7.87 -51.93 -0.41 1.19 16 26 H 0.08 0.69 8.14 -51.93 -0.42 0.27 16 27 H 0.08 0.96 7.87 -51.93 -0.41 0.55 16 28 H 0.10 0.99 8.14 -51.93 -0.42 0.57 16 29 H 0.42 1.44 8.82 -40.82 -0.36 1.08 16 30 H 0.18 1.32 6.24 -52.49 -0.33 0.99 16 31 H 0.19 0.04 8.06 -52.48 -0.42 -0.38 16 32 H 0.18 0.81 7.39 -52.48 -0.39 0.42 16 33 H 0.18 1.11 7.39 -52.48 -0.39 0.72 16 LS Contribution 311.01 15.07 4.69 4.69 Total: -1.00 -46.68 311.01 -3.74 -50.41 By element: Atomic # 1 Polarization: 11.64 SS G_CDS: -4.39 Total: 7.24 kcal Atomic # 6 Polarization: 21.60 SS G_CDS: -2.48 Total: 19.12 kcal Atomic # 7 Polarization: -4.69 SS G_CDS: -0.05 Total: -4.74 kcal Atomic # 8 Polarization: -62.84 SS G_CDS: -1.67 Total: -64.51 kcal Atomic # 9 Polarization: -12.39 SS G_CDS: 0.18 Total: -12.22 kcal Total LS contribution 4.69 Total: 4.69 kcal Total: -46.68 -3.74 -50.41 kcal The number of atoms in the molecule is 33 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. REAL300000674687.mol2 34 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 254.688 kcal (2) G-P(sol) polarization free energy of solvation -46.675 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 208.012 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.739 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.415 kcal (6) G-S(sol) free energy of system = (1) + (5) 204.273 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 22.03 seconds