Wall clock time and date at job start Thu Jan 16 2020 21:23:59 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 O 1.42901 * 1 3 3 C 1.42894 * 113.99694 * 2 1 4 4 C 1.53007 * 109.46718 * 180.02562 * 3 2 1 5 5 H 1.09004 * 109.47014 * 185.00222 * 4 3 2 6 6 C 1.52995 * 109.47056 * 304.99968 * 4 3 2 7 7 C 1.50699 * 109.47083 * 185.42955 * 6 4 3 8 8 O 1.21919 * 120.00264 * 5.86200 * 7 6 4 9 9 O 1.21923 * 119.99995 * 185.86415 * 7 6 4 10 10 N 1.46492 * 109.47131 * 65.00316 * 4 3 2 11 11 S 1.65600 * 120.00337 * 94.08816 * 10 4 3 12 12 O 1.42097 * 106.40587 * 177.49241 * 11 10 4 13 13 O 1.42103 * 106.40121 * 310.40870 * 11 10 4 14 14 C 1.76193 * 107.21896 * 63.94747 * 11 10 4 15 15 C 1.38214 * 120.00214 * 275.14740 * 14 11 10 16 16 C 1.38255 * 119.99935 * 179.97438 * 15 14 11 17 17 C 1.38216 * 120.00298 * 359.97438 * 16 15 14 18 18 C 1.38253 * 119.99901 * 359.97438 * 17 16 15 19 Xx 1.80999 * 120.00079 * 179.97438 * 18 17 16 20 19 F 9.73075 * 144.60803 * 28.74540 * 3 1 2 21 20 F 1.61009 * 89.99873 * 315.00056 * 19 18 17 22 21 F 1.60996 * 89.99952 * 135.00161 * 19 18 17 23 22 F 1.60998 * 89.99960 * 44.99933 * 19 18 17 24 23 F 1.60998 * 90.00040 * 224.99933 * 19 18 17 25 24 C 1.38212 * 119.99805 * 359.81292 * 18 17 16 26 25 H 1.09003 * 109.47640 * 179.97438 * 1 2 3 27 26 H 1.09010 * 109.47104 * 299.99499 * 1 2 3 28 27 H 1.08999 * 109.47545 * 59.99030 * 1 2 3 29 28 H 1.09000 * 109.47677 * 300.00110 * 3 2 1 30 29 H 1.08996 * 109.47508 * 60.00635 * 3 2 1 31 30 H 1.08996 * 109.47503 * 305.42797 * 6 4 3 32 31 H 1.09001 * 109.47070 * 65.43357 * 6 4 3 33 32 H 0.97009 * 120.00232 * 274.08803 * 10 4 3 34 33 H 1.08000 * 119.99766 * 359.97438 * 15 14 11 35 34 H 1.08006 * 119.99809 * 179.97438 * 16 15 14 36 35 H 1.08003 * 119.99982 * 179.97438 * 17 16 15 37 36 H 1.08006 * 119.99814 * 180.02562 * 25 18 17 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 8 1.4290 0.0000 0.0000 3 6 2.0101 1.3054 0.0000 4 6 3.5354 1.1846 -0.0006 5 1 3.9785 2.1765 0.0890 6 6 3.9789 0.3193 1.1806 7 6 5.4839 0.3093 1.2589 8 8 6.1378 1.0193 0.5140 9 8 6.0475 -0.4088 2.0670 10 7 3.9756 0.5645 -1.2527 11 16 4.4238 1.5132 -2.5339 12 8 4.8484 0.6270 -3.5603 13 8 3.3845 2.4659 -2.7106 14 6 5.8507 2.4198 -2.0375 15 6 5.7087 3.6053 -1.3412 16 6 6.8284 4.3163 -0.9513 17 6 8.0899 3.8415 -1.2573 18 6 8.2320 2.6552 -1.9528 19 9 11.3542 1.4819 -2.7103 20 9 10.3256 3.5098 -2.8216 21 9 9.4422 0.5578 -1.8867 22 9 10.3717 2.3625 -0.8555 23 9 9.3961 1.7050 -3.8529 24 6 7.1127 1.9421 -2.3388 25 1 -0.3634 -1.0277 -0.0005 26 1 -0.3634 0.5138 0.8901 27 1 -0.3634 0.5140 -0.8899 28 1 1.6885 1.8464 -0.8899 29 1 1.6886 1.8463 0.8900 30 1 3.5699 0.7283 2.1044 31 1 3.6156 -0.6989 1.0417 32 1 4.0046 -0.4020 -1.3314 33 1 4.7230 3.9760 -1.1018 34 1 6.7174 5.2429 -0.4076 35 1 8.9645 4.3973 -0.9530 36 1 7.2238 1.0151 -2.8818 RHF calculation, no. of doubly occupied orbitals= 67 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 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 REAL300017626405.mol2 37 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 21:23:59 Heat of formation + Delta-G solvation = 159.207749 kcal Electronic energy + Delta-G solvation = -35715.319911 eV Core-core repulsion = 29723.332683 eV Total energy + Delta-G solvation = -5991.987228 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 366.066 amu Computer time = 26.90 seconds Orbital eigenvalues (eV) -42.73398 -42.56497 -42.41125 -42.30368 -42.03708 -39.91493 -38.48334 -37.28412 -37.06838 -35.94808 -35.02361 -32.26502 -32.09933 -31.46332 -29.97745 -27.28792 -25.63460 -23.98695 -23.04906 -21.36622 -19.62223 -18.17960 -18.12695 -17.49722 -16.60329 -16.50697 -16.15773 -15.75300 -15.35624 -15.16714 -14.76196 -14.36944 -14.09617 -13.82109 -13.73956 -13.64605 -13.47062 -13.07577 -13.01884 -12.93411 -12.77414 -12.65539 -12.62453 -12.59225 -12.43476 -12.23928 -12.19306 -12.16983 -12.12699 -12.03601 -11.97917 -11.89526 -11.84748 -11.38674 -11.32034 -10.81500 -10.65310 -10.56372 -10.18955 -10.12721 -9.84740 -9.63200 -9.55700 -9.33043 -7.73536 -7.62767 -7.16775 -3.58476 -3.09772 -2.10118 0.01287 0.38481 0.46151 2.61791 2.96812 3.65501 3.77083 3.88559 3.90344 4.30857 4.33484 4.48127 4.74110 5.03344 5.05294 5.14912 5.24268 5.31946 5.34823 5.39438 5.42481 5.47825 5.49627 5.54675 5.65818 5.80727 6.00969 6.05913 6.60369 6.74156 6.94245 7.22813 7.26258 10.45528 10.81375 Molecular weight = 366.07amu Principal moments of inertia in cm(-1) A = 0.014360 B = 0.004102 C = 0.003750 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1949.415975 B = 6823.573458 C = 7464.558938 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.030 3.970 2 O -0.379 6.379 3 C 0.039 3.961 4 C 0.180 3.820 5 H 0.095 0.905 6 C -0.189 4.189 7 C 0.494 3.506 8 O -0.697 6.697 9 O -0.698 6.698 10 N -1.074 6.074 11 S 2.703 3.297 12 O -0.951 6.951 13 O -0.949 6.949 14 C -0.596 4.596 15 C 0.003 3.997 16 C -0.080 4.080 17 C -0.059 4.059 18 C 0.364 3.636 19 F -0.155 7.155 20 F -0.200 7.200 21 F -0.120 7.120 22 F -0.158 7.158 23 F -0.183 7.183 24 C 0.010 3.990 25 H 0.082 0.918 26 H 0.038 0.962 27 H 0.038 0.962 28 H 0.061 0.939 29 H 0.058 0.942 30 H 0.069 0.931 31 H 0.076 0.924 32 H 0.424 0.576 33 H 0.171 0.829 34 H 0.180 0.820 35 H 0.184 0.816 36 H 0.189 0.811 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -11.299 10.568 -4.340 16.068 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 -0.067 4.067 2 O -0.298 6.298 3 C -0.040 4.040 4 C 0.073 3.927 5 H 0.113 0.887 6 C -0.230 4.230 7 C 0.329 3.671 8 O -0.614 6.614 9 O -0.614 6.614 10 N -0.835 5.835 11 S 2.786 3.214 12 O -0.941 6.941 13 O -0.939 6.939 14 C -0.677 4.677 15 C -0.016 4.016 16 C -0.098 4.098 17 C -0.077 4.077 18 C 0.357 3.643 19 F -0.155 7.155 20 F -0.198 7.198 21 F -0.119 7.119 22 F -0.156 7.156 23 F -0.181 7.181 24 C -0.009 4.009 25 H 0.101 0.899 26 H 0.056 0.944 27 H 0.057 0.943 28 H 0.080 0.920 29 H 0.076 0.924 30 H 0.088 0.912 31 H 0.094 0.906 32 H 0.261 0.739 33 H 0.188 0.812 34 H 0.197 0.803 35 H 0.201 0.799 36 H 0.206 0.794 Dipole moment (debyes) X Y Z Total from point charges -11.180 10.671 -5.086 16.270 hybrid contribution 1.417 -0.596 0.476 1.609 sum -9.763 10.075 -4.610 14.768 Atomic orbital electron populations 1.22725 0.81834 1.02453 0.99661 1.87937 1.18898 1.27617 1.95333 1.23322 0.94631 0.85175 1.00846 1.20645 0.89796 0.97804 0.84495 0.88722 1.22955 1.04931 0.99885 0.95269 1.18160 0.86100 0.81020 0.81805 1.90520 1.67913 1.51514 1.51477 1.90678 1.73254 1.50779 1.46703 1.55025 1.80143 1.19683 1.28620 1.01994 0.73155 0.73436 0.72810 1.93617 1.82540 1.63754 1.54223 1.93611 1.51992 1.63309 1.84941 1.31609 1.12161 1.10508 1.13418 1.21345 1.01473 0.90463 0.88273 1.21413 0.86315 1.01700 1.00350 1.22000 1.00549 0.91603 0.93551 1.26646 0.41783 0.91826 1.04023 1.99999 1.99328 1.81699 1.34442 1.99917 1.96820 1.54882 1.68187 1.99927 1.90579 1.67347 1.54038 1.99922 1.96529 1.97958 1.21192 1.99919 1.92937 1.90857 1.34373 1.21153 0.84413 1.00709 0.94603 0.89911 0.94353 0.94301 0.92044 0.92431 0.91201 0.90582 0.73948 0.81177 0.80305 0.79887 0.79414 Number of geometries 1 Number of calculations of the screened coulomb radii 7 The total number of SCF iterations 601. 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 0.03 0.31 11.01 101.05 1.11 1.42 16 2 O -0.38 -5.30 9.88 -35.23 -0.35 -5.65 16 3 C 0.04 0.51 5.77 37.16 0.21 0.72 16 4 C 0.18 2.83 2.13 -67.93 -0.14 2.69 16 5 H 0.10 1.35 6.36 -51.93 -0.33 1.02 16 6 C -0.19 -3.83 5.08 -27.89 -0.14 -3.97 16 7 C 0.49 13.43 7.87 36.01 0.28 13.71 16 8 O -0.70 -18.29 14.67 -20.22 -0.30 -18.59 16 9 O -0.70 -22.98 18.00 -20.23 -0.36 -23.35 16 10 N -1.07 -16.83 4.74 -4.89 -0.02 -16.85 16 11 S 2.70 39.49 5.65 -107.50 -0.61 38.89 16 12 O -0.95 -16.03 17.17 -57.17 -0.98 -17.01 16 13 O -0.95 -13.38 16.55 -57.17 -0.95 -14.33 16 14 C -0.60 -8.56 4.36 -39.58 -0.17 -8.73 16 15 C 0.00 0.03 8.58 -39.58 -0.34 -0.31 16 16 C -0.08 -0.74 10.05 -39.58 -0.40 -1.14 16 17 C -0.06 -0.74 8.62 -39.58 -0.34 -1.09 16 18 C 0.36 6.17 4.82 -39.59 -0.19 5.98 16 19 F -0.15 -3.75 16.66 2.25 0.04 -3.71 16 20 F -0.20 -4.01 15.31 2.25 0.03 -3.98 16 21 F -0.12 -2.87 15.31 2.25 0.03 -2.83 16 22 F -0.16 -3.49 15.31 2.25 0.03 -3.45 16 23 F -0.18 -3.90 15.32 2.25 0.03 -3.87 16 24 C 0.01 0.16 7.90 -39.58 -0.31 -0.15 16 25 H 0.08 0.74 8.14 -51.93 -0.42 0.31 16 26 H 0.04 0.34 8.14 -51.92 -0.42 -0.08 16 27 H 0.04 0.35 8.14 -51.93 -0.42 -0.07 16 28 H 0.06 0.74 7.48 -51.93 -0.39 0.35 16 29 H 0.06 0.64 8.14 -51.93 -0.42 0.22 16 30 H 0.07 1.33 8.14 -51.93 -0.42 0.90 16 31 H 0.08 1.56 7.74 -51.93 -0.40 1.16 16 32 H 0.42 6.57 8.83 -34.47 -0.30 6.26 16 33 H 0.17 1.26 7.49 -52.49 -0.39 0.87 16 34 H 0.18 0.78 8.06 -52.48 -0.42 0.36 16 35 H 0.18 1.92 7.40 -52.48 -0.39 1.53 16 36 H 0.19 3.17 6.86 -52.48 -0.36 2.81 16 LS Contribution 341.69 15.07 5.15 5.15 Total: -1.00 -41.03 341.69 -3.78 -44.80 By element: Atomic # 1 Polarization: 20.74 SS G_CDS: -5.10 Total: 15.64 kcal Atomic # 6 Polarization: 9.57 SS G_CDS: -0.43 Total: 9.14 kcal Atomic # 7 Polarization: -16.83 SS G_CDS: -0.02 Total: -16.85 kcal Atomic # 8 Polarization: -75.98 SS G_CDS: -2.94 Total: -78.92 kcal Atomic # 9 Polarization: -18.02 SS G_CDS: 0.18 Total: -17.84 kcal Atomic # 16 Polarization: 39.49 SS G_CDS: -0.61 Total: 38.89 kcal Total LS contribution 5.15 Total: 5.15 kcal Total: -41.03 -3.78 -44.80 kcal The number of atoms in the molecule is 36 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. REAL300017626405.mol2 37 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 204.011 kcal (2) G-P(sol) polarization free energy of solvation -41.026 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 162.985 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.777 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.803 kcal (6) G-S(sol) free energy of system = (1) + (5) 159.208 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 26.90 seconds