Wall clock time and date at job start Wed Jan 15 2020 12:14:40 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 C 1.53006 * 1 3 3 O 1.42895 * 109.47000 * 2 1 4 4 C 1.52999 * 109.46623 * 119.99669 * 2 1 3 5 5 N 1.46496 * 109.47535 * 304.99861 * 4 2 1 6 6 S 1.65603 * 120.00078 * 165.00120 * 5 4 2 7 7 O 1.42100 * 106.40204 * 178.54091 * 6 5 4 8 8 O 1.42096 * 106.40379 * 311.46262 * 6 5 4 9 9 C 1.76205 * 107.21792 * 65.00175 * 6 5 4 10 10 C 1.38237 * 119.99725 * 270.27187 * 9 6 5 11 11 C 1.38231 * 119.99472 * 179.97438 * 10 9 6 12 12 C 1.38227 * 120.00410 * 359.97438 * 11 10 9 13 Xx 1.81003 * 120.00112 * 179.97438 * 12 11 10 14 13 F 9.79248 * 141.43172 * 103.17633 * 2 1 3 15 14 F 1.61000 * 89.99983 * 134.99868 * 13 12 11 16 15 F 1.61000 * 90.00017 * 314.99868 * 13 12 11 17 16 F 1.60998 * 90.00050 * 224.99899 * 13 12 11 18 17 F 1.60998 * 89.99950 * 44.99899 * 13 12 11 19 18 C 1.38240 * 120.00079 * 359.95603 * 12 11 10 20 19 C 1.38232 * 119.99737 * 90.00029 * 9 6 5 21 20 C 1.50698 * 109.47184 * 239.99435 * 2 1 3 22 21 O 1.21924 * 119.99361 * 119.99636 * 21 2 1 23 22 O 1.21918 * 120.00345 * 300.00619 * 21 2 1 24 23 H 1.09001 * 109.47002 * 59.99969 * 1 2 3 25 24 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 26 25 H 1.09000 * 109.47050 * 300.00235 * 1 2 3 27 26 H 0.96709 * 113.99981 * 179.97438 * 3 2 1 28 27 H 1.08998 * 109.47565 * 65.00449 * 4 2 1 29 28 H 1.09000 * 109.46738 * 184.99930 * 4 2 1 30 29 H 0.97001 * 119.99909 * 345.00372 * 5 4 2 31 30 H 1.07991 * 120.00076 * 359.97438 * 10 9 6 32 31 H 1.08010 * 119.99714 * 179.97438 * 11 10 9 33 32 H 1.08004 * 119.99939 * 180.02562 * 19 12 11 34 33 H 1.07997 * 120.00413 * 0.20248 * 20 9 6 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 6 1.5301 0.0000 0.0000 3 8 2.0064 1.3472 0.0000 4 6 2.0399 -0.7212 1.2493 5 7 1.4558 -0.1036 2.4424 6 16 1.5240 -0.8886 3.8989 7 8 0.9110 -0.0270 4.8482 8 8 1.0847 -2.2185 3.6589 9 6 3.2231 -1.0001 4.3523 10 6 3.9741 -2.0907 3.9557 11 6 5.3071 -2.1779 4.3110 12 6 5.8893 -1.1742 5.0624 13 9 9.1865 -1.3916 5.9444 14 9 7.8452 0.2539 5.1181 15 9 7.4240 -2.8313 5.9381 16 9 7.2636 -0.8392 7.0289 17 9 8.0056 -1.7382 4.0273 18 6 5.1386 -0.0828 5.4577 19 6 3.8063 0.0059 5.0998 20 6 2.0324 -0.7105 -1.2304 21 8 2.7333 -0.1179 -2.0329 22 8 1.7378 -1.8777 -1.4233 23 1 -0.3633 0.5138 -0.8900 24 1 -0.3633 -1.0276 0.0005 25 1 -0.3633 0.5139 0.8900 26 1 2.9704 1.4236 0.0004 27 1 1.7516 -1.7715 1.2057 28 1 3.1263 -0.6443 1.2952 29 1 1.0291 0.7652 2.3792 30 1 3.5194 -2.8746 3.3684 31 1 5.8939 -3.0302 4.0015 32 1 5.5935 0.7016 6.0445 33 1 3.2198 0.8585 5.4087 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. 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 REAL300010821946.mol2 34 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 12:14:40 Heat of formation + Delta-G solvation = 155.924956 kcal Electronic energy + Delta-G solvation = -32205.006835 eV Core-core repulsion = 26368.414874 eV Total energy + Delta-G solvation = -5836.591961 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 352.051 amu Computer time = 5.79 seconds Orbital eigenvalues (eV) -43.59432 -43.55264 -42.91902 -42.68360 -42.57625 -40.50588 -38.62618 -37.61954 -36.23650 -35.94023 -34.24187 -32.52097 -32.48503 -32.19111 -30.04229 -26.10873 -24.13486 -23.83280 -21.95343 -20.16741 -18.99783 -18.34105 -17.70422 -16.94067 -16.42948 -16.01371 -15.70624 -15.49901 -14.92490 -14.78435 -14.73435 -14.62254 -14.36955 -14.01568 -13.98285 -13.66087 -13.43807 -13.35846 -13.26050 -13.07777 -12.93887 -12.80079 -12.68579 -12.53544 -12.47119 -12.40223 -12.33484 -12.24352 -12.18108 -12.03816 -11.77379 -11.70505 -11.54882 -11.47598 -11.17166 -10.92708 -10.65669 -10.41705 -10.08812 -9.91019 -9.57439 -7.92344 -7.79115 -7.14726 -4.21341 -3.87713 -2.62299 -0.67927 -0.09678 -0.04349 2.00778 2.65859 3.17931 3.29639 3.36508 3.51983 3.91460 4.28317 4.39333 4.43406 4.71330 4.74378 4.84407 4.95179 4.99707 5.22789 5.26692 5.39436 5.75454 5.90055 6.05984 6.25862 6.47382 6.54837 6.81826 6.86367 8.31306 10.23343 10.60358 Molecular weight = 352.05amu Principal moments of inertia in cm(-1) A = 0.013353 B = 0.003617 C = 0.003196 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2096.369925 B = 7739.522440 C = 8758.592976 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.118 4.118 2 C 0.056 3.944 3 O -0.553 6.553 4 C 0.099 3.901 5 N -1.097 6.097 6 S 2.695 3.305 7 O -0.949 6.949 8 O -0.934 6.934 9 C -0.674 4.674 10 C 0.035 3.965 11 C -0.128 4.128 12 C 0.410 3.590 13 F -0.004 7.004 14 F -0.223 7.223 15 F -0.239 7.239 16 F -0.184 7.184 17 F -0.113 7.113 18 C -0.131 4.131 19 C 0.034 3.966 20 C 0.479 3.521 21 O -0.679 6.679 22 O -0.684 6.684 23 H 0.058 0.942 24 H 0.075 0.925 25 H 0.049 0.951 26 H 0.372 0.628 27 H 0.100 0.900 28 H 0.063 0.937 29 H 0.425 0.575 30 H 0.194 0.806 31 H 0.188 0.812 32 H 0.188 0.812 33 H 0.191 0.809 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.568 1.623 17.102 17.250 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 -0.175 4.175 2 C 0.011 3.989 3 O -0.359 6.359 4 C -0.027 4.027 5 N -0.862 5.862 6 S 2.777 3.223 7 O -0.938 6.938 8 O -0.924 6.924 9 C -0.755 4.755 10 C 0.016 3.984 11 C -0.146 4.146 12 C 0.403 3.597 13 F -0.004 7.004 14 F -0.220 7.220 15 F -0.236 7.236 16 F -0.182 7.182 17 F -0.112 7.112 18 C -0.150 4.150 19 C 0.016 3.984 20 C 0.312 3.688 21 O -0.594 6.594 22 O -0.600 6.600 23 H 0.077 0.923 24 H 0.094 0.906 25 H 0.068 0.932 26 H 0.219 0.781 27 H 0.118 0.882 28 H 0.081 0.919 29 H 0.263 0.737 30 H 0.211 0.789 31 H 0.206 0.794 32 H 0.205 0.795 33 H 0.208 0.792 Dipole moment (debyes) X Y Z Total from point charges 0.504 1.051 17.261 17.301 hybrid contribution 2.605 0.443 0.581 2.705 sum 3.109 1.494 17.842 18.173 Atomic orbital electron populations 1.21451 0.92397 1.02485 1.01216 1.22871 0.96095 0.83618 0.96357 1.86332 1.26522 1.25938 1.97088 1.22078 0.96995 0.99239 0.84342 1.55423 1.72694 1.35249 1.22811 1.02371 0.72651 0.74359 0.72881 1.93623 1.72857 1.66989 1.60375 1.93659 1.77264 1.36677 1.84826 1.32118 1.30214 1.02111 1.11010 1.21377 0.87317 0.96479 0.93191 1.22031 0.93799 1.00681 0.98102 1.27120 0.41249 0.96090 0.95278 1.99967 1.13054 1.96841 1.90559 1.99927 1.97352 1.39913 1.84831 1.99926 1.91441 1.72441 1.59754 1.99916 1.32118 1.97251 1.88922 1.99956 1.96843 1.19636 1.94744 1.21951 0.91089 0.98836 1.03077 1.21233 0.88931 0.97633 0.90628 1.18590 0.80256 0.85674 0.84245 1.90684 1.46919 1.72213 1.49586 1.90683 1.67497 1.21115 1.80688 0.92318 0.90631 0.93241 0.78089 0.88225 0.91897 0.73686 0.78894 0.79450 0.79502 0.79249 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 137. 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 -0.12 -2.23 8.53 37.16 0.32 -1.91 16 2 C 0.06 1.16 0.98 -91.77 -0.09 1.07 16 3 O -0.55 -10.82 12.40 -55.08 -0.68 -11.51 16 4 C 0.10 1.56 5.32 -4.04 -0.02 1.54 16 5 N -1.10 -12.62 5.40 -10.62 -0.06 -12.67 16 6 S 2.69 26.90 5.74 -107.50 -0.62 26.28 16 7 O -0.95 -10.60 17.28 -57.17 -0.99 -11.59 16 8 O -0.93 -12.02 16.76 -57.17 -0.96 -12.98 16 9 C -0.67 -5.10 5.95 -39.58 -0.24 -5.34 16 10 C 0.03 0.25 9.52 -39.58 -0.38 -0.13 16 11 C -0.13 -1.01 8.62 -39.59 -0.34 -1.35 16 12 C 0.41 4.01 4.82 -39.58 -0.19 3.82 16 13 F 0.00 -0.07 16.66 2.25 0.04 -0.03 16 14 F -0.22 -3.36 15.31 2.25 0.03 -3.33 16 15 F -0.24 -3.62 15.31 2.25 0.03 -3.58 16 16 F -0.18 -2.70 15.31 2.25 0.03 -2.67 16 17 F -0.11 -1.65 15.31 2.25 0.03 -1.62 16 18 C -0.13 -0.94 8.62 -39.58 -0.34 -1.28 16 19 C 0.03 0.20 9.52 -39.58 -0.38 -0.17 16 20 C 0.48 13.80 6.78 36.00 0.24 14.04 16 21 O -0.68 -22.01 17.26 -26.63 -0.46 -22.47 16 22 O -0.68 -21.56 17.58 -20.22 -0.36 -21.92 16 23 H 0.06 1.16 8.14 -51.93 -0.42 0.74 16 24 H 0.07 1.44 8.09 -51.93 -0.42 1.02 16 25 H 0.05 0.74 6.89 -51.93 -0.36 0.38 16 26 H 0.37 6.52 8.86 45.56 0.40 6.92 16 27 H 0.10 1.66 7.58 -51.93 -0.39 1.26 16 28 H 0.06 0.86 8.14 -51.93 -0.42 0.44 16 29 H 0.43 4.52 7.58 -34.47 -0.26 4.26 16 30 H 0.19 1.07 7.62 -52.49 -0.40 0.67 16 31 H 0.19 1.26 7.40 -52.48 -0.39 0.88 16 32 H 0.19 1.09 7.40 -52.48 -0.39 0.70 16 33 H 0.19 0.61 7.62 -52.49 -0.40 0.21 16 LS Contribution 324.30 15.07 4.89 4.89 Total: -1.00 -41.52 324.30 -3.92 -45.44 By element: Atomic # 1 Polarization: 20.94 SS G_CDS: -3.45 Total: 17.49 kcal Atomic # 6 Polarization: 11.70 SS G_CDS: -1.41 Total: 10.29 kcal Atomic # 7 Polarization: -12.62 SS G_CDS: -0.06 Total: -12.67 kcal Atomic # 8 Polarization: -77.03 SS G_CDS: -3.44 Total: -80.47 kcal Atomic # 9 Polarization: -11.41 SS G_CDS: 0.18 Total: -11.23 kcal Atomic # 16 Polarization: 26.90 SS G_CDS: -0.62 Total: 26.28 kcal Total LS contribution 4.89 Total: 4.89 kcal Total: -41.52 -3.92 -45.44 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. REAL300010821946.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 201.363 kcal (2) G-P(sol) polarization free energy of solvation -41.518 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 159.845 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.920 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.438 kcal (6) G-S(sol) free energy of system = (1) + (5) 155.925 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.79 seconds