Wall clock time and date at job start Mon Jan 13 2020 17:32:24 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 1.21921 * 1 3 3 O 1.21924 * 120.00001 * 2 1 4 4 C 1.50699 * 120.00353 * 179.73011 * 2 1 3 5 5 C 1.53004 * 109.47002 * 359.97438 * 4 2 1 6 6 C 1.50704 * 109.46908 * 180.02562 * 5 4 2 7 7 O 1.21288 * 120.00041 * 359.97438 * 6 5 4 8 8 N 1.34775 * 119.99700 * 180.02562 * 6 5 4 9 9 C 1.39925 * 119.99878 * 175.35726 * 8 6 5 10 10 C 1.38847 * 120.06818 * 35.33787 * 9 8 6 11 11 C 1.38136 * 119.92843 * 180.02562 * 10 9 8 12 12 C 1.38262 * 120.06857 * 0.02562 * 11 10 9 13 13 C 1.38299 * 120.14164 * 0.02562 * 12 11 10 14 Xx 1.81004 * 119.96293 * 180.02562 * 13 12 11 15 14 F 8.96540 * 150.43095 * 216.38868 * 5 1 2 16 15 F 1.61002 * 89.99939 * 314.99722 * 14 13 12 17 16 F 1.60994 * 90.00087 * 134.99963 * 14 13 12 18 17 F 1.60997 * 90.00161 * 44.99670 * 14 13 12 19 18 F 1.61004 * 89.99866 * 224.99930 * 14 13 12 20 19 C 1.38094 * 120.07050 * 359.67469 * 13 12 11 21 20 H 1.08994 * 109.47686 * 119.99980 * 4 2 1 22 21 H 1.09009 * 109.46785 * 239.99830 * 4 2 1 23 22 H 1.09002 * 109.47221 * 300.00173 * 5 4 2 24 23 H 1.08995 * 109.46805 * 60.00078 * 5 4 2 25 24 H 0.97000 * 120.00141 * 355.36096 * 8 6 5 26 25 H 1.07996 * 120.03713 * 359.97438 * 10 9 8 27 26 H 1.08003 * 119.96787 * 179.97438 * 11 10 9 28 27 H 1.08000 * 119.92423 * 179.97438 * 12 11 10 29 28 H 1.08002 * 120.03328 * 179.97438 * 20 13 12 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 -1.3050 0.0061 5 6 0.9786 -2.4680 0.0123 6 6 1.7322 -3.7731 0.0191 7 8 2.9451 -3.7730 0.0185 8 7 1.0583 -4.9403 0.0247 9 6 1.7546 -6.1505 -0.0671 10 6 2.9968 -6.2861 0.5383 11 6 3.6819 -7.4820 0.4454 12 6 3.1321 -8.5431 -0.2500 13 6 1.8956 -8.4108 -0.8550 14 9 0.5419 -11.0424 -2.5698 15 9 2.6010 -10.0712 -2.4717 16 9 -0.2407 -9.5353 -1.0554 17 9 1.5904 -10.7964 -0.5646 18 9 0.7699 -8.8101 -2.9625 19 6 1.2029 -7.2199 -0.7606 20 1 2.5994 -1.3670 -0.8835 21 1 2.5995 -1.3585 0.8965 22 1 0.3522 -2.4059 0.9022 23 1 0.3516 -2.4146 -0.8777 24 1 0.0907 -4.9413 0.0923 25 1 3.4272 -5.4573 1.0805 26 1 4.6483 -7.5880 0.9157 27 1 3.6700 -9.4769 -0.3215 28 1 0.2374 -7.1172 -1.2336 RHF calculation, no. of doubly occupied orbitals= 54 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 REAL300000674680.mol2 29 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 17:32:24 Heat of formation + Delta-G solvation = 231.128210 kcal Electronic energy + Delta-G solvation = -24211.238681 eV Core-core repulsion = 19237.195153 eV Total energy + Delta-G solvation = -4974.043528 eV No. of doubly occupied orbitals = 54 Molecular weight (most abundant/longest-lived isotopes) = 286.064 amu Computer time = 19.31 seconds Orbital eigenvalues (eV) -43.10042 -42.97866 -42.86710 -42.80499 -42.52341 -41.35086 -39.36230 -37.15993 -35.45818 -32.63025 -31.96713 -31.95863 -30.34135 -25.37148 -23.69772 -22.85781 -20.56423 -18.35143 -17.89687 -17.22164 -16.95882 -16.32853 -15.46529 -15.06265 -14.58566 -14.37681 -14.10273 -13.89594 -13.79832 -13.48906 -13.44406 -13.23690 -13.13578 -12.99912 -12.93376 -12.87858 -12.86918 -12.55955 -12.52903 -12.40568 -12.31846 -12.09146 -11.27290 -11.10711 -11.03587 -10.63782 -10.37763 -10.34714 -10.14002 -10.00706 -9.18152 -7.75575 -7.64161 -7.19996 -4.03689 -3.54360 -2.54400 -0.07734 0.00797 2.16540 2.35208 2.63204 3.39411 3.71534 3.86598 4.12172 4.17007 4.62053 4.79715 4.97367 5.20701 5.24374 5.33360 5.41598 5.58950 5.78904 5.88094 6.20224 6.69481 6.81783 6.85690 6.86778 7.73735 10.44297 10.80286 Molecular weight = 286.06amu Principal moments of inertia in cm(-1) A = 0.031675 B = 0.003708 C = 0.003506 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 883.774816 B = 7549.841493 C = 7985.526835 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.700 6.700 2 C 0.491 3.509 3 O -0.698 6.698 4 C -0.170 4.170 5 C -0.110 4.110 6 C 0.518 3.482 7 O -0.510 6.510 8 N -0.673 5.673 9 C 0.217 3.783 10 C -0.109 4.109 11 C -0.041 4.041 12 C -0.133 4.133 13 C 0.396 3.604 14 F -0.141 7.141 15 F -0.167 7.167 16 F -0.174 7.174 17 F -0.173 7.173 18 F -0.163 7.163 19 C -0.157 4.157 20 H 0.067 0.933 21 H 0.067 0.933 22 H 0.103 0.897 23 H 0.103 0.897 24 H 0.424 0.576 25 H 0.181 0.819 26 H 0.184 0.816 27 H 0.182 0.818 28 H 0.186 0.814 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.713 -21.175 3.305 21.944 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 -0.617 6.617 2 C 0.326 3.674 3 O -0.614 6.614 4 C -0.210 4.210 5 C -0.150 4.150 6 C 0.309 3.691 7 O -0.383 6.383 8 N -0.320 5.320 9 C 0.119 3.881 10 C -0.129 4.129 11 C -0.059 4.059 12 C -0.151 4.151 13 C 0.389 3.611 14 F -0.141 7.141 15 F -0.165 7.165 16 F -0.172 7.172 17 F -0.172 7.172 18 F -0.162 7.162 19 C -0.177 4.177 20 H 0.085 0.915 21 H 0.085 0.915 22 H 0.121 0.879 23 H 0.121 0.879 24 H 0.263 0.737 25 H 0.198 0.802 26 H 0.201 0.799 27 H 0.199 0.801 28 H 0.203 0.797 Dipole moment (debyes) X Y Z Total from point charges 5.363 -20.625 3.314 21.567 hybrid contribution -1.006 -1.608 -0.845 2.076 sum 4.357 -22.233 2.470 22.791 Atomic orbital electron populations 1.90616 1.17877 1.90636 1.62549 1.18228 0.86358 0.86312 0.76479 1.90650 1.74121 1.34317 1.62318 1.22503 0.98685 0.97484 1.02327 1.21513 0.99668 0.88034 1.05754 1.22137 0.88768 0.85175 0.73013 1.90671 1.14246 1.86887 1.46515 1.44125 1.12005 1.02769 1.73061 1.17368 0.93013 0.84745 0.92962 1.22087 0.93670 0.99287 0.97815 1.21343 1.00275 0.88254 0.96017 1.21913 0.92283 1.03827 0.97082 1.26329 0.86361 0.58791 0.89604 2.00000 1.83920 1.92449 1.37743 1.99922 1.57374 1.90506 1.68710 1.99919 1.73177 1.99346 1.44751 1.99919 1.99105 1.90770 1.27363 1.99922 1.93009 1.69093 1.54139 1.21455 1.06548 0.87238 1.02483 0.91474 0.91456 0.87879 0.87860 0.73726 0.80238 0.79926 0.80059 0.79690 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 735. 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 -22.88 16.88 -20.23 -0.34 -23.22 15 2 C 0.49 15.16 8.05 36.01 0.29 15.45 15 3 O -0.70 -24.50 18.00 -20.23 -0.36 -24.87 15 4 C -0.17 -3.86 5.07 -27.88 -0.14 -4.00 15 5 C -0.11 -1.84 4.99 -27.88 -0.14 -1.97 15 6 C 0.52 6.72 7.67 -10.98 -0.08 6.64 15 7 O -0.51 -7.76 13.44 5.55 0.07 -7.69 15 8 N -0.67 -5.74 5.34 -9.86 -0.05 -5.79 15 9 C 0.22 1.67 6.29 -83.70 -0.53 1.14 15 10 C -0.11 -0.72 8.70 -39.39 -0.34 -1.06 15 11 C -0.04 -0.16 10.04 -39.61 -0.40 -0.56 15 12 C -0.13 -0.80 8.62 -39.55 -0.34 -1.14 15 13 C 0.40 3.70 4.82 -39.61 -0.19 3.51 15 14 F -0.14 -2.67 16.66 2.25 0.04 -2.64 15 15 F -0.17 -2.54 15.31 2.25 0.03 -2.51 15 16 F -0.17 -2.68 15.29 2.25 0.03 -2.64 15 17 F -0.17 -2.58 15.31 2.25 0.03 -2.55 15 18 F -0.16 -2.61 15.32 2.25 0.03 -2.57 15 19 C -0.16 -1.24 8.54 -39.39 -0.34 -1.58 15 20 H 0.07 1.50 8.10 -51.93 -0.42 1.08 15 21 H 0.07 1.47 8.10 -51.92 -0.42 1.05 15 22 H 0.10 1.64 8.10 -51.93 -0.42 1.22 15 23 H 0.10 1.70 8.10 -51.93 -0.42 1.28 15 24 H 0.42 2.42 8.82 -40.82 -0.36 2.06 15 25 H 0.18 1.35 6.24 -52.49 -0.33 1.03 15 26 H 0.18 0.08 8.06 -52.48 -0.42 -0.34 15 27 H 0.18 0.89 7.39 -52.49 -0.39 0.50 15 28 H 0.19 1.36 7.39 -52.49 -0.39 0.97 15 LS Contribution 274.64 15.07 4.14 4.14 Total: -1.00 -42.92 274.64 -2.15 -45.07 By element: Atomic # 1 Polarization: 12.41 SS G_CDS: -3.57 Total: 8.84 kcal Atomic # 6 Polarization: 18.63 SS G_CDS: -2.21 Total: 16.42 kcal Atomic # 7 Polarization: -5.74 SS G_CDS: -0.05 Total: -5.79 kcal Atomic # 8 Polarization: -55.15 SS G_CDS: -0.63 Total: -55.78 kcal Atomic # 9 Polarization: -13.08 SS G_CDS: 0.18 Total: -12.91 kcal Total LS contribution 4.14 Total: 4.14 kcal Total: -42.92 -2.15 -45.07 kcal The number of atoms in the molecule is 28 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 **** 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. REAL300000674680.mol2 29 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 276.200 kcal (2) G-P(sol) polarization free energy of solvation -42.923 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 233.276 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.148 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.072 kcal (6) G-S(sol) free energy of system = (1) + (5) 231.128 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 19.31 seconds