Wall clock time and date at job start Thu Jan 16 2020 22:22:20 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 1.22383 * 1 3 3 O 1.22368 * 119.99974 * 2 1 4 4 C 1.46699 * 119.99764 * 179.73195 * 2 1 3 5 5 C 1.33245 * 120.00409 * 359.97438 * 4 2 1 6 6 C 1.50702 * 120.00144 * 179.97438 * 5 4 2 7 7 N 1.46500 * 109.46777 * 125.00321 * 6 5 4 8 8 S 1.65606 * 120.00055 * 165.00220 * 7 6 5 9 9 O 1.42094 * 106.40229 * 178.54009 * 8 7 6 10 10 O 1.42102 * 106.39946 * 311.45679 * 8 7 6 11 11 C 1.76200 * 107.21805 * 64.99635 * 8 7 6 12 12 C 1.38232 * 120.00128 * 270.27703 * 11 8 7 13 13 C 1.38236 * 119.99987 * 180.02562 * 12 11 8 14 14 C 1.38232 * 119.99984 * 359.97438 * 13 12 11 15 Xx 1.80996 * 119.99963 * 179.97438 * 14 13 12 16 15 F 9.79002 * 169.46566 * 99.18554 * 4 1 2 17 16 F 1.61004 * 90.00238 * 134.99608 * 15 14 13 18 17 F 1.60997 * 90.00084 * 314.99897 * 15 14 13 19 18 F 1.60996 * 90.00210 * 224.99651 * 15 14 13 20 19 F 1.61004 * 90.00112 * 44.99909 * 15 14 13 21 20 C 1.38234 * 119.99913 * 359.95190 * 14 13 12 22 21 C 1.38230 * 120.00068 * 359.86524 * 21 14 13 23 22 H 1.08002 * 120.00036 * 179.97438 * 4 2 1 24 23 H 1.08001 * 120.00088 * 0.02562 * 5 4 2 25 24 H 1.08996 * 109.47197 * 244.99721 * 6 5 4 26 25 H 1.08999 * 109.47041 * 5.00286 * 6 5 4 27 26 H 0.97002 * 120.00132 * 345.00124 * 7 6 5 28 27 H 1.08002 * 119.99817 * 359.97438 * 12 11 8 29 28 H 1.08000 * 119.99794 * 179.97438 * 13 12 11 30 29 H 1.08001 * 119.99829 * 180.02562 * 21 14 13 31 30 H 1.08002 * 119.99915 * 179.97438 * 22 21 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 1.2238 0.0000 0.0000 3 8 1.8357 1.0597 0.0000 4 6 1.9573 -1.2705 0.0059 5 6 1.2911 -2.4244 0.0119 6 6 2.0446 -3.7295 0.0174 7 7 1.6034 -4.5432 1.1529 8 16 1.9728 -6.1566 1.2086 9 8 1.4425 -6.6476 2.4320 10 8 1.6234 -6.6922 -0.0604 11 6 3.7252 -6.2863 1.3381 12 6 4.4997 -6.3528 0.1951 13 6 5.8746 -6.4551 0.2967 14 6 6.4749 -6.4904 1.5414 15 9 9.8750 -6.7423 1.7985 16 9 8.2778 -5.4744 2.8007 17 9 8.2721 -7.7756 0.5483 18 9 8.1066 -7.7448 2.8189 19 9 8.4433 -5.5052 0.5300 20 6 5.7004 -6.4224 2.6844 21 6 4.3260 -6.3163 2.5828 22 1 3.0373 -1.2705 0.0055 23 1 0.2111 -2.4245 0.0119 24 1 1.8494 -4.2657 -0.9113 25 1 3.1129 -3.5319 0.1052 26 1 1.0950 -4.1370 1.8723 27 1 4.0306 -6.3256 -0.7774 28 1 6.4796 -6.5074 -0.5963 29 1 6.1695 -6.4495 3.6569 30 1 3.7209 -6.2635 3.4758 RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300017933277.mol2 31 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 22:22:20 Heat of formation + Delta-G solvation = 221.081155 kcal Electronic energy + Delta-G solvation = -28300.103788 eV Core-core repulsion = 22812.330882 eV Total energy + Delta-G solvation = -5487.772906 eV No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 334.036 amu Computer time = 32.09 seconds Orbital eigenvalues (eV) -43.36515 -43.21485 -43.14312 -43.03547 -42.81595 -40.73066 -37.87776 -37.32948 -36.44818 -35.98923 -32.73801 -32.45005 -32.39874 -31.59071 -25.94255 -24.34964 -24.05751 -20.87377 -20.27535 -19.01037 -18.03608 -17.58182 -17.12893 -16.32880 -16.19330 -15.88493 -15.17745 -15.01938 -14.89443 -14.58517 -14.11251 -13.99015 -13.75573 -13.59222 -13.51556 -13.38969 -13.32118 -13.15150 -12.97238 -12.96124 -12.89797 -12.85855 -12.79534 -12.75791 -12.65723 -12.55911 -12.54483 -11.99210 -11.74287 -11.51286 -11.13848 -11.08343 -10.73794 -10.62462 -10.31160 -9.98918 -8.58895 -7.80124 -7.65272 -7.39477 -4.28767 -3.77641 -2.88853 -0.91167 -0.30556 -0.27210 1.78145 2.22986 2.76811 2.95088 3.10563 3.14876 3.29418 3.70055 4.07101 4.18656 4.22090 4.49505 4.53482 4.75637 4.78613 5.05349 5.16418 5.44099 5.58773 5.94730 6.04452 6.58958 6.66517 7.20419 7.39015 10.35730 10.74555 Molecular weight = 334.04amu Principal moments of inertia in cm(-1) A = 0.012637 B = 0.003569 C = 0.003030 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2215.108249 B = 7842.711567 C = 9239.775549 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.689 6.689 2 C 0.502 3.498 3 O -0.692 6.692 4 C -0.163 4.163 5 C -0.174 4.174 6 C 0.144 3.856 7 N -1.101 6.101 8 S 2.698 3.302 9 O -0.943 6.943 10 O -0.936 6.936 11 C -0.675 4.675 12 C 0.037 3.963 13 C -0.127 4.127 14 C 0.411 3.589 15 F -0.121 7.121 16 F -0.161 7.161 17 F -0.171 7.171 18 F -0.168 7.168 19 F -0.162 7.162 20 C -0.128 4.128 21 C 0.040 3.960 22 H 0.099 0.901 23 H 0.128 0.872 24 H 0.089 0.911 25 H 0.067 0.933 26 H 0.428 0.572 27 H 0.195 0.805 28 H 0.192 0.808 29 H 0.189 0.811 30 H 0.194 0.806 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.405 -21.738 3.915 23.296 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 -0.606 6.606 2 C 0.339 3.661 3 O -0.609 6.609 4 C -0.185 4.185 5 C -0.194 4.194 6 C 0.020 3.980 7 N -0.864 5.864 8 S 2.781 3.219 9 O -0.933 6.933 10 O -0.926 6.926 11 C -0.755 4.755 12 C 0.018 3.982 13 C -0.145 4.145 14 C 0.404 3.596 15 F -0.121 7.121 16 F -0.160 7.160 17 F -0.169 7.169 18 F -0.167 7.167 19 F -0.160 7.160 20 C -0.146 4.146 21 C 0.022 3.978 22 H 0.117 0.883 23 H 0.146 0.854 24 H 0.107 0.893 25 H 0.085 0.915 26 H 0.265 0.735 27 H 0.211 0.789 28 H 0.209 0.791 29 H 0.206 0.794 30 H 0.211 0.789 Dipole moment (debyes) X Y Z Total from point charges 6.768 -22.170 3.725 23.478 hybrid contribution 2.427 0.036 0.482 2.475 sum 9.195 -22.134 4.208 24.335 Atomic orbital electron populations 1.90750 1.17480 1.90647 1.61760 1.16890 0.86230 0.85636 0.77339 1.90757 1.74010 1.34498 1.61630 1.25259 1.00072 0.98646 0.94552 1.23290 1.00821 0.91147 1.04172 1.20570 0.97853 0.92054 0.87546 1.55494 1.69286 1.28531 1.33118 1.02276 0.72426 0.72938 0.74262 1.93644 1.75850 1.78256 1.45514 1.93652 1.79948 1.76915 1.42058 1.32141 1.31045 1.13376 0.98957 1.21333 0.86940 0.89739 1.00165 1.21988 0.93176 1.01634 0.97739 1.27189 0.35138 1.02553 0.94724 1.99997 1.86703 1.99861 1.25579 1.99921 1.90127 1.91390 1.34521 1.99924 1.98144 1.92723 1.26080 1.99920 1.87950 1.94103 1.34694 1.99925 1.97894 1.93676 1.24488 1.21941 0.90273 1.02031 1.00372 1.21262 0.88459 0.89680 0.98412 0.88317 0.85394 0.89335 0.91529 0.73518 0.78851 0.79124 0.79390 0.78876 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 839. 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 -23.42 17.12 -20.61 -0.35 -23.77 16 2 C 0.50 15.76 7.99 34.15 0.27 16.04 16 3 O -0.69 -24.21 18.01 -20.60 -0.37 -24.58 16 4 C -0.16 -3.68 9.72 -37.91 -0.37 -4.05 16 5 C -0.17 -3.06 9.24 -36.05 -0.33 -3.40 16 6 C 0.14 1.55 6.67 -5.19 -0.03 1.52 16 7 N -1.10 -9.34 5.99 -11.66 -0.07 -9.41 16 8 S 2.70 19.32 5.74 -107.50 -0.62 18.70 16 9 O -0.94 -8.62 17.28 -57.17 -0.99 -9.61 16 10 O -0.94 -8.95 16.76 -57.17 -0.96 -9.91 16 11 C -0.67 -3.25 5.95 -39.58 -0.24 -3.49 16 12 C 0.04 0.14 9.52 -39.58 -0.38 -0.23 16 13 C -0.13 -0.68 8.62 -39.58 -0.34 -1.02 16 14 C 0.41 3.22 4.82 -39.58 -0.19 3.03 16 15 F -0.12 -2.12 16.65 2.25 0.04 -2.08 16 16 F -0.16 -2.28 15.30 2.25 0.03 -2.25 16 17 F -0.17 -2.35 15.32 2.25 0.03 -2.31 16 18 F -0.17 -2.30 15.31 2.25 0.03 -2.26 16 19 F -0.16 -2.31 15.32 2.25 0.03 -2.28 16 20 C -0.13 -0.67 8.62 -39.59 -0.34 -1.01 16 21 C 0.04 0.15 9.52 -39.59 -0.38 -0.22 16 22 H 0.10 1.95 7.88 -52.49 -0.41 1.53 16 23 H 0.13 2.50 7.49 -52.49 -0.39 2.10 16 24 H 0.09 0.80 7.75 -51.93 -0.40 0.40 16 25 H 0.07 0.57 7.82 -51.93 -0.41 0.16 16 26 H 0.43 3.48 8.64 -34.47 -0.30 3.18 16 27 H 0.19 0.29 7.62 -52.49 -0.40 -0.11 16 28 H 0.19 0.79 7.40 -52.49 -0.39 0.40 16 29 H 0.19 0.76 7.40 -52.49 -0.39 0.37 16 30 H 0.19 0.24 7.62 -52.49 -0.40 -0.16 16 LS Contribution 309.08 15.07 4.66 4.66 Total: -1.00 -45.71 309.08 -4.34 -50.05 By element: Atomic # 1 Polarization: 11.37 SS G_CDS: -3.49 Total: 7.88 kcal Atomic # 6 Polarization: 9.49 SS G_CDS: -2.33 Total: 7.17 kcal Atomic # 7 Polarization: -9.34 SS G_CDS: -0.07 Total: -9.41 kcal Atomic # 8 Polarization: -65.19 SS G_CDS: -2.67 Total: -67.86 kcal Atomic # 9 Polarization: -11.36 SS G_CDS: 0.18 Total: -11.18 kcal Atomic # 16 Polarization: 19.32 SS G_CDS: -0.62 Total: 18.70 kcal Total LS contribution 4.66 Total: 4.66 kcal Total: -45.71 -4.34 -50.05 kcal The number of atoms in the molecule is 30 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. REAL300017933277.mol2 31 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 271.134 kcal (2) G-P(sol) polarization free energy of solvation -45.714 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 225.420 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.339 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.053 kcal (6) G-S(sol) free energy of system = (1) + (5) 221.081 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 32.09 seconds