Wall clock time and date at job start Tue Jan 14 2020 13:34:22 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 C 1.52999 * 109.47513 * 89.99545 * 4 2 1 6 6 C 1.53001 * 109.47359 * 185.00051 * 5 4 2 7 7 O 1.42892 * 109.47221 * 180.02562 * 6 5 4 8 8 N 1.46504 * 109.47255 * 210.00034 * 4 2 1 9 9 S 1.65599 * 120.00038 * 94.99849 * 8 4 2 10 10 O 1.42097 * 106.40436 * 178.54375 * 9 8 4 11 11 O 1.42101 * 106.40065 * 311.45735 * 9 8 4 12 12 C 1.76201 * 107.22033 * 65.00022 * 9 8 4 13 13 C 1.38212 * 119.99634 * 270.27298 * 12 9 8 14 14 C 1.38262 * 119.99740 * 180.02562 * 13 12 9 15 15 C 1.38214 * 120.00066 * 359.97438 * 14 13 12 16 16 C 1.38261 * 119.99817 * 359.97438 * 15 14 13 17 Xx 1.81000 * 119.99730 * 179.97438 * 16 15 14 18 17 F 9.64340 * 124.54343 * 162.89555 * 2 1 3 19 18 F 1.60998 * 90.00130 * 315.00453 * 17 16 15 20 19 F 1.61003 * 89.99618 * 135.00047 * 17 16 15 21 20 F 1.61001 * 89.99893 * 45.00340 * 17 16 15 22 21 F 1.61001 * 90.00107 * 225.00340 * 17 16 15 23 22 C 1.38217 * 119.99796 * 359.81735 * 16 15 14 24 23 H 1.09007 * 109.47214 * 329.99363 * 4 2 1 25 24 H 1.08992 * 109.47253 * 305.00480 * 5 4 2 26 25 H 1.09006 * 109.46706 * 65.00557 * 5 4 2 27 26 H 1.09006 * 109.47262 * 300.00619 * 6 5 4 28 27 H 1.09000 * 109.47144 * 60.00319 * 6 5 4 29 28 H 0.96705 * 114.00515 * 180.02562 * 7 6 5 30 29 H 0.96995 * 120.00119 * 274.99318 * 8 4 2 31 30 H 1.08004 * 120.00699 * 359.97438 * 13 12 9 32 31 H 1.07999 * 119.99774 * 179.97438 * 14 13 12 33 32 H 1.07994 * 120.00114 * 179.97438 * 15 14 13 34 33 H 1.07999 * 119.99454 * 179.97438 * 23 16 15 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 2.2278 -1.7535 -1.4342 6 6 2.8815 -3.1369 -1.4295 7 8 3.1201 -3.5555 -2.7747 8 7 3.2529 -1.1265 0.6959 9 16 3.3855 -1.4971 2.3044 10 8 4.7384 -1.2516 2.6627 11 8 2.2847 -0.8738 2.9519 12 6 3.1365 -3.2344 2.4617 13 6 1.8631 -3.7351 2.6562 14 6 1.6678 -5.0983 2.7801 15 6 2.7459 -5.9602 2.7089 16 6 4.0197 -5.4592 2.5132 17 9 6.6873 -7.5919 2.3362 18 9 4.8736 -7.3909 3.6997 19 9 5.9895 -5.7849 1.1415 20 9 4.5929 -7.5571 1.4463 21 9 6.2703 -5.6187 3.3950 22 6 4.2143 -4.0968 2.3851 23 1 1.3838 -2.0623 0.5237 24 1 1.2815 -1.8006 -1.9730 25 1 2.8903 -1.0404 -1.9249 26 1 3.8278 -3.0898 -0.8906 27 1 2.2191 -3.8500 -0.9388 28 1 3.5336 -4.4266 -2.8481 29 1 4.0228 -0.7912 0.2105 30 1 1.0206 -3.0617 2.7123 31 1 0.6728 -5.4895 2.9325 32 1 2.5935 -7.0248 2.8061 33 1 5.2093 -3.7056 2.2326 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 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 REAL300015959275.mol2 34 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 13:34:22 Heat of formation + Delta-G solvation = 153.907011 kcal Electronic energy + Delta-G solvation = -33156.079968 eV Core-core repulsion = 27319.400502 eV Total energy + Delta-G solvation = -5836.679466 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 352.051 amu Computer time = 38.58 seconds Orbital eigenvalues (eV) -43.21562 -43.06514 -42.98830 -42.88461 -42.60382 -40.54018 -38.20147 -37.29316 -36.69512 -35.92567 -34.66794 -32.69299 -32.41152 -32.01358 -30.53221 -25.61761 -24.47525 -23.56187 -21.52127 -19.75047 -18.84091 -18.25227 -17.70955 -17.31338 -16.81930 -16.74337 -15.72872 -15.32460 -15.08447 -14.76888 -14.68400 -14.34821 -14.21990 -13.92466 -13.59946 -13.49390 -13.41766 -13.33261 -13.28026 -13.12027 -13.00100 -12.98003 -12.75056 -12.69716 -12.63219 -12.59961 -12.41259 -12.40739 -12.14317 -12.04217 -11.61716 -11.34338 -11.24812 -11.13936 -10.89284 -10.79595 -10.68344 -10.36385 -10.17881 -10.06037 -9.87283 -7.84413 -7.70002 -7.16414 -4.12480 -3.61845 -2.69162 -0.58379 -0.24430 0.16058 2.03919 2.92359 3.14146 3.35173 3.58297 3.78392 3.84299 3.92437 4.20030 4.47982 4.53716 4.71951 4.92311 4.99174 5.01127 5.16493 5.26570 5.28441 5.43926 5.63797 5.82649 6.09800 6.28825 6.45577 6.54089 7.23158 7.63941 10.33701 10.69074 Molecular weight = 352.05amu Principal moments of inertia in cm(-1) A = 0.013895 B = 0.004499 C = 0.004093 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2014.630768 B = 6222.593012 C = 6839.435433 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.687 6.687 2 C 0.493 3.507 3 O -0.675 6.675 4 C 0.085 3.915 5 C -0.111 4.111 6 C 0.074 3.926 7 O -0.572 6.572 8 N -1.075 6.075 9 S 2.686 3.314 10 O -0.947 6.947 11 O -0.915 6.915 12 C -0.628 4.628 13 C -0.005 4.005 14 C -0.077 4.077 15 C -0.062 4.062 16 C 0.344 3.656 17 F -0.134 7.134 18 F -0.174 7.174 19 F -0.160 7.160 20 F -0.174 7.174 21 F -0.153 7.153 22 C -0.014 4.014 23 H 0.077 0.923 24 H 0.087 0.913 25 H 0.080 0.920 26 H 0.043 0.957 27 H 0.040 0.960 28 H 0.375 0.625 29 H 0.423 0.577 30 H 0.188 0.812 31 H 0.188 0.812 32 H 0.187 0.813 33 H 0.192 0.808 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.606 -14.668 4.672 15.478 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 -0.602 6.602 2 C 0.325 3.675 3 O -0.589 6.589 4 C -0.024 4.024 5 C -0.150 4.150 6 C -0.003 4.003 7 O -0.377 6.377 8 N -0.840 5.840 9 S 2.765 3.235 10 O -0.937 6.937 11 O -0.904 6.904 12 C -0.706 4.706 13 C -0.023 4.023 14 C -0.095 4.095 15 C -0.080 4.080 16 C 0.337 3.663 17 F -0.134 7.134 18 F -0.172 7.172 19 F -0.158 7.158 20 F -0.172 7.172 21 F -0.151 7.151 22 C -0.032 4.032 23 H 0.095 0.905 24 H 0.105 0.895 25 H 0.099 0.901 26 H 0.061 0.939 27 H 0.058 0.942 28 H 0.221 0.779 29 H 0.259 0.741 30 H 0.205 0.795 31 H 0.205 0.795 32 H 0.204 0.796 33 H 0.209 0.791 Dipole moment (debyes) X Y Z Total from point charges 1.085 -13.259 5.332 14.332 hybrid contribution 1.840 -2.575 -0.350 3.184 sum 2.925 -15.834 4.982 16.855 Atomic orbital electron populations 1.90691 1.17343 1.89660 1.62502 1.18198 0.86165 0.85976 0.77115 1.90660 1.73834 1.33293 1.61108 1.22617 0.83028 1.04446 0.92303 1.21566 1.02538 0.94640 0.96295 1.22321 0.98478 0.96359 0.83172 1.86508 1.84369 1.39530 1.27282 1.55112 1.20033 1.79139 1.29714 1.02869 0.74264 0.72611 0.73726 1.93617 1.34905 1.83095 1.82085 1.93710 1.54146 1.69374 1.73188 1.32568 0.96455 1.27296 1.14245 1.21861 0.96732 0.96985 0.86760 1.21740 0.97248 0.90986 0.99478 1.22119 0.84984 1.05777 0.95127 1.26888 0.57959 0.70713 1.10749 1.99999 1.81404 1.33251 1.98744 1.99921 1.65534 1.65409 1.86311 1.99921 1.88435 1.40610 1.86854 1.99920 1.58065 1.61429 1.97832 1.99922 1.83522 1.34245 1.97404 1.21363 1.02672 0.86353 0.92827 0.90503 0.89494 0.90140 0.93913 0.94185 0.77857 0.74072 0.79490 0.79451 0.79589 0.79104 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 985. 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 -21.96 18.00 -20.23 -0.36 -22.32 16 2 C 0.49 14.05 7.23 36.00 0.26 14.31 16 3 O -0.67 -21.51 17.58 -20.23 -0.36 -21.87 16 4 C 0.09 1.65 2.63 -69.08 -0.18 1.47 16 5 C -0.11 -1.91 5.16 -26.73 -0.14 -2.04 16 6 C 0.07 0.97 6.93 37.16 0.26 1.22 16 7 O -0.57 -7.55 13.66 -35.23 -0.48 -8.03 16 8 N -1.08 -17.77 4.59 -5.88 -0.03 -17.79 16 9 S 2.69 40.08 5.65 -107.50 -0.61 39.47 16 10 O -0.95 -15.25 17.28 -57.18 -0.99 -16.24 16 11 O -0.91 -17.06 17.05 -57.18 -0.97 -18.04 16 12 C -0.63 -6.40 5.82 -39.59 -0.23 -6.63 16 13 C -0.01 -0.04 8.88 -39.58 -0.35 -0.39 16 14 C -0.08 -0.33 10.05 -39.58 -0.40 -0.73 16 15 C -0.06 -0.39 8.62 -39.58 -0.34 -0.74 16 16 C 0.34 3.54 4.82 -39.58 -0.19 3.35 16 17 F -0.13 -2.54 16.66 2.25 0.04 -2.50 16 18 F -0.17 -2.63 15.32 2.25 0.03 -2.60 16 19 F -0.16 -2.56 15.30 2.25 0.03 -2.52 16 20 F -0.17 -2.62 15.31 2.25 0.03 -2.58 16 21 F -0.15 -2.50 15.32 2.25 0.03 -2.47 16 22 C -0.01 -0.14 8.10 -39.59 -0.32 -0.46 16 23 H 0.08 1.24 7.21 -51.92 -0.37 0.87 16 24 H 0.09 1.59 8.14 -51.93 -0.42 1.16 16 25 H 0.08 1.45 8.14 -51.93 -0.42 1.02 16 26 H 0.04 0.49 7.75 -51.93 -0.40 0.09 16 27 H 0.04 0.44 8.14 -51.93 -0.42 0.01 16 28 H 0.38 3.18 9.12 45.56 0.42 3.59 16 29 H 0.42 6.34 8.84 -34.47 -0.30 6.03 16 30 H 0.19 1.29 7.62 -52.48 -0.40 0.89 16 31 H 0.19 0.03 8.06 -52.49 -0.42 -0.39 16 32 H 0.19 0.85 7.40 -52.49 -0.39 0.46 16 33 H 0.19 1.96 6.96 -52.49 -0.37 1.60 16 LS Contribution 327.35 15.07 4.93 4.93 Total: -1.00 -44.03 327.35 -3.83 -47.86 By element: Atomic # 1 Polarization: 18.84 SS G_CDS: -3.51 Total: 15.33 kcal Atomic # 6 Polarization: 11.00 SS G_CDS: -1.63 Total: 9.36 kcal Atomic # 7 Polarization: -17.77 SS G_CDS: -0.03 Total: -17.79 kcal Atomic # 8 Polarization: -83.34 SS G_CDS: -3.16 Total: -86.50 kcal Atomic # 9 Polarization: -12.85 SS G_CDS: 0.18 Total: -12.67 kcal Atomic # 16 Polarization: 40.08 SS G_CDS: -0.61 Total: 39.47 kcal Total LS contribution 4.93 Total: 4.93 kcal Total: -44.03 -3.83 -47.86 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. REAL300015959275.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 201.769 kcal (2) G-P(sol) polarization free energy of solvation -44.028 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 157.741 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.834 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.862 kcal (6) G-S(sol) free energy of system = (1) + (5) 153.907 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 38.58 seconds