Wall clock time and date at job start Mon Jan 13 2020 19:16:38 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 1.53004 * 109.47217 * 359.97438 * 4 2 1 6 6 C 1.55163 * 110.71677 * 71.47792 * 5 4 2 7 7 C 1.54910 * 101.58047 * 153.86723 * 6 5 4 8 8 N 1.47423 * 104.83058 * 322.99226 * 7 6 5 9 9 S 1.65602 * 125.64680 * 204.15878 * 8 7 6 10 10 O 1.42099 * 106.40417 * 203.51696 * 9 8 7 11 11 O 1.42094 * 106.40335 * 336.44078 * 9 8 7 12 12 C 1.76207 * 107.21395 * 89.97925 * 9 8 7 13 13 C 1.38213 * 120.00065 * 270.27322 * 12 9 8 14 14 C 1.38255 * 120.00177 * 180.02562 * 13 12 9 15 15 C 1.38210 * 119.99826 * 359.97173 * 14 13 12 16 16 C 1.38256 * 120.00449 * 359.97438 * 15 14 13 17 Xx 1.80995 * 120.00672 * 179.97438 * 16 15 14 18 17 F 9.56383 * 137.01601 * 202.81766 * 2 1 3 19 18 F 1.61007 * 89.99589 * 314.99474 * 17 16 15 20 19 F 1.60993 * 90.00325 * 134.99440 * 17 16 15 21 20 F 1.60997 * 90.00005 * 44.99359 * 17 16 15 22 21 F 1.60996 * 90.00259 * 224.99912 * 17 16 15 23 22 C 1.38220 * 119.99855 * 359.80577 * 16 15 14 24 23 C 1.47025 * 108.70580 * 24.12794 * 8 7 6 25 24 H 1.08996 * 109.48014 * 119.99946 * 4 2 1 26 25 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 27 26 H 1.09003 * 110.64043 * 308.14613 * 5 4 2 28 27 H 1.08996 * 111.00373 * 271.94186 * 6 5 4 29 28 H 1.09003 * 111.00025 * 35.79838 * 6 5 4 30 29 H 1.08998 * 110.36657 * 81.83129 * 7 6 5 31 30 H 1.08994 * 110.36882 * 204.15660 * 7 6 5 32 31 H 1.08005 * 119.99628 * 359.97418 * 13 12 9 33 32 H 1.07993 * 119.99808 * 179.97438 * 14 13 12 34 33 H 1.08000 * 119.99950 * 179.97438 * 15 14 13 35 34 H 1.07990 * 120.00422 * 180.02562 * 23 16 15 36 35 H 1.08990 * 109.88035 * 239.51957 * 24 8 7 37 36 H 1.08998 * 109.88009 * 118.35331 * 24 8 7 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 0.9787 -2.4680 0.0123 6 6 0.2710 -2.5925 -1.3630 7 6 -0.1005 -4.0962 -1.3866 8 7 1.0351 -4.7757 -0.7370 9 16 1.4711 -6.3572 -0.9634 10 8 2.2018 -6.7415 0.1931 11 8 0.3039 -7.0357 -1.4064 12 6 2.6100 -6.3969 -2.3074 13 6 2.1473 -6.5477 -3.6010 14 6 3.0409 -6.5794 -4.6555 15 6 4.3968 -6.4596 -4.4161 16 6 4.8596 -6.3076 -3.1222 17 9 8.2156 -6.0103 -2.5287 18 9 6.9212 -7.3703 -3.8210 19 9 6.3494 -4.9328 -1.7961 20 9 6.7592 -5.1087 -4.0288 21 9 6.5116 -7.1944 -1.5883 22 6 3.9660 -6.2714 -2.0684 23 6 1.7169 -3.8167 0.1444 24 1 2.5995 -1.3670 -0.8835 25 1 2.5994 -1.3585 0.8964 26 1 0.2504 -2.3467 0.8142 27 1 -0.6220 -1.9687 -1.4007 28 1 0.9529 -2.3457 -2.1769 29 1 -1.0181 -4.2690 -0.8243 30 1 -0.2130 -4.4431 -2.4137 31 1 1.0877 -6.6417 -3.7880 32 1 2.6794 -6.6977 -5.6662 33 1 5.0949 -6.4848 -5.2398 34 1 4.3273 -6.1523 -1.0577 35 1 2.7557 -3.7026 -0.1650 36 1 1.6713 -4.1645 1.1764 RHF calculation, no. of doubly occupied orbitals= 66 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 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 REAL300008067374.mol2 37 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 19:16:38 Heat of formation + Delta-G solvation = 209.243908 kcal Electronic energy + Delta-G solvation = -33860.470070 eV Core-core repulsion = 28061.108625 eV Total energy + Delta-G solvation = -5799.361446 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 14.20 seconds Orbital eigenvalues (eV) -43.60047 -43.53348 -42.90066 -42.63834 -42.59553 -40.56561 -38.73743 -37.76580 -36.76401 -36.35533 -32.75522 -32.42982 -32.07888 -31.72352 -29.39655 -26.12836 -24.55402 -23.65274 -22.25215 -20.25560 -19.54371 -18.65522 -18.04293 -17.57747 -17.05640 -16.95385 -15.93796 -15.47920 -15.23672 -14.75741 -14.41608 -14.32023 -14.09604 -13.99100 -13.86361 -13.76255 -13.53981 -13.47396 -13.42110 -13.34756 -13.22094 -13.06224 -12.92726 -12.85616 -12.63959 -12.58959 -12.50650 -12.47507 -12.37532 -12.20494 -12.13917 -11.85167 -11.54758 -11.43119 -11.17180 -11.09014 -10.76073 -10.70136 -10.43786 -10.16951 -10.09076 -10.01720 -9.20940 -7.62068 -7.51429 -7.05553 -4.17673 -3.88244 -2.60711 -0.67555 -0.27034 -0.19375 1.95555 2.50667 3.11990 3.20000 3.26598 3.71213 3.73835 3.81217 4.10510 4.44933 4.60872 4.61924 4.81741 4.86887 5.01383 5.16188 5.22551 5.35393 5.50412 5.53391 5.66610 5.86022 5.99831 6.13054 6.19446 6.40121 6.53504 6.62999 6.91722 6.95157 7.06470 10.56845 10.94113 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.010139 B = 0.003994 C = 0.003315 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2761.080695 B = 7008.093582 C = 8445.596403 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.695 6.695 2 C 0.492 3.508 3 O -0.705 6.705 4 C -0.179 4.179 5 C -0.067 4.067 6 C -0.116 4.116 7 C 0.117 3.883 8 N -1.000 6.000 9 S 2.706 3.294 10 O -0.933 6.933 11 O -0.933 6.933 12 C -0.637 4.637 13 C -0.005 4.005 14 C -0.085 4.085 15 C -0.059 4.059 16 C 0.340 3.660 17 F 0.003 6.997 18 F -0.187 7.187 19 F -0.107 7.107 20 F -0.228 7.228 21 F -0.229 7.229 22 C -0.012 4.012 23 C 0.113 3.887 24 H 0.059 0.941 25 H 0.062 0.938 26 H 0.090 0.910 27 H 0.099 0.901 28 H 0.067 0.933 29 H 0.078 0.922 30 H 0.071 0.929 31 H 0.179 0.821 32 H 0.184 0.816 33 H 0.186 0.814 34 H 0.190 0.810 35 H 0.066 0.934 36 H 0.076 0.924 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.120 -21.074 -11.513 24.040 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 -0.611 6.611 2 C 0.328 3.672 3 O -0.622 6.622 4 C -0.219 4.219 5 C -0.088 4.088 6 C -0.155 4.155 7 C -0.007 4.007 8 N -0.842 5.842 9 S 2.790 3.210 10 O -0.923 6.923 11 O -0.923 6.923 12 C -0.716 4.716 13 C -0.024 4.024 14 C -0.103 4.103 15 C -0.077 4.077 16 C 0.331 3.669 17 F 0.003 6.997 18 F -0.186 7.186 19 F -0.106 7.106 20 F -0.224 7.224 21 F -0.225 7.225 22 C -0.031 4.031 23 C -0.011 4.011 24 H 0.078 0.922 25 H 0.080 0.920 26 H 0.109 0.891 27 H 0.118 0.882 28 H 0.086 0.914 29 H 0.097 0.903 30 H 0.090 0.910 31 H 0.197 0.803 32 H 0.201 0.799 33 H 0.203 0.797 34 H 0.207 0.793 35 H 0.084 0.916 36 H 0.094 0.906 Dipole moment (debyes) X Y Z Total from point charges 0.696 -21.549 -11.097 24.248 hybrid contribution 2.275 0.046 -0.429 2.315 sum 2.970 -21.503 -11.525 24.578 Atomic orbital electron populations 1.90589 1.17809 1.90535 1.62204 1.18188 0.86423 0.86218 0.76394 1.90641 1.74215 1.34675 1.62672 1.22690 0.98953 0.99247 1.01033 1.21907 0.97538 0.90833 0.98480 1.22807 1.02484 0.92688 0.97496 1.22274 0.87925 0.93956 0.96526 1.58570 1.40273 1.28947 1.56363 1.02126 0.73364 0.72125 0.73406 1.93646 1.73526 1.80554 1.44545 1.93632 1.45033 1.71003 1.82680 1.32294 1.05096 1.15020 1.19210 1.21602 1.03114 0.87810 0.89879 1.21652 0.86820 0.99774 1.02086 1.22119 0.96048 0.94218 0.95337 1.26698 0.38456 1.08795 0.92925 1.99969 1.47947 1.73432 1.78328 1.99916 1.57376 1.78390 1.82888 1.99957 1.98337 1.62844 1.49491 1.99925 1.93847 1.98837 1.29801 1.99925 1.97819 1.31365 1.93427 1.21420 0.87334 0.92008 1.02291 1.22220 0.96169 0.89571 0.93181 0.92206 0.91976 0.89144 0.88232 0.91447 0.90333 0.91030 0.80348 0.79924 0.79733 0.79322 0.91553 0.90590 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 253. 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 -22.62 15.80 -20.23 -0.32 -22.94 16 2 C 0.49 15.23 7.89 36.00 0.28 15.52 16 3 O -0.71 -24.95 18.00 -20.23 -0.36 -25.31 16 4 C -0.18 -4.07 5.14 -27.88 -0.14 -4.22 16 5 C -0.07 -1.22 2.50 -88.78 -0.22 -1.44 16 6 C -0.12 -1.82 5.94 -24.58 -0.15 -1.97 16 7 C 0.12 1.32 6.98 -2.53 -0.02 1.31 16 8 N -1.00 -11.51 3.70 -111.43 -0.41 -11.92 16 9 S 2.71 27.76 5.93 -107.50 -0.64 27.12 16 10 O -0.93 -12.15 16.86 -57.17 -0.96 -13.12 16 11 O -0.93 -10.34 16.87 -57.17 -0.96 -11.31 16 12 C -0.64 -4.96 5.97 -39.58 -0.24 -5.19 16 13 C -0.01 -0.02 9.52 -39.58 -0.38 -0.40 16 14 C -0.09 -0.25 10.05 -39.59 -0.40 -0.65 16 15 C -0.06 -0.36 8.62 -39.59 -0.34 -0.70 16 16 C 0.34 3.42 4.82 -39.58 -0.19 3.23 16 17 F 0.00 0.05 16.67 2.25 0.04 0.09 16 18 F -0.19 -2.76 15.32 2.25 0.03 -2.72 16 19 F -0.11 -1.70 15.30 2.25 0.03 -1.66 16 20 F -0.23 -3.49 15.31 2.25 0.03 -3.45 16 21 F -0.23 -3.69 15.32 2.25 0.03 -3.66 16 22 C -0.01 -0.11 8.10 -39.58 -0.32 -0.43 16 23 C 0.11 1.56 6.59 -3.07 -0.02 1.54 16 24 H 0.06 1.27 8.00 -51.93 -0.42 0.86 16 25 H 0.06 1.34 8.14 -51.93 -0.42 0.92 16 26 H 0.09 1.77 7.88 -51.93 -0.41 1.36 16 27 H 0.10 1.79 7.50 -51.93 -0.39 1.40 16 28 H 0.07 1.03 7.94 -51.93 -0.41 0.61 16 29 H 0.08 0.85 8.14 -51.93 -0.42 0.43 16 30 H 0.07 0.56 8.14 -51.93 -0.42 0.14 16 31 H 0.18 0.36 7.62 -52.48 -0.40 -0.04 16 32 H 0.18 -0.22 8.06 -52.49 -0.42 -0.65 16 33 H 0.19 0.86 7.40 -52.49 -0.39 0.47 16 34 H 0.19 1.87 6.96 -52.49 -0.37 1.51 16 35 H 0.07 0.84 7.82 -51.93 -0.41 0.44 16 36 H 0.08 0.99 8.14 -51.93 -0.42 0.56 16 LS Contribution 338.96 15.07 5.11 5.11 Total: -1.00 -43.36 338.96 -5.81 -49.17 By element: Atomic # 1 Polarization: 13.30 SS G_CDS: -5.30 Total: 8.00 kcal Atomic # 6 Polarization: 8.72 SS G_CDS: -2.13 Total: 6.59 kcal Atomic # 7 Polarization: -11.51 SS G_CDS: -0.41 Total: -11.92 kcal Atomic # 8 Polarization: -70.06 SS G_CDS: -2.61 Total: -72.67 kcal Atomic # 9 Polarization: -11.58 SS G_CDS: 0.18 Total: -11.40 kcal Atomic # 16 Polarization: 27.76 SS G_CDS: -0.64 Total: 27.12 kcal Total LS contribution 5.11 Total: 5.11 kcal Total: -43.36 -5.81 -49.17 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. REAL300008067374.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 258.413 kcal (2) G-P(sol) polarization free energy of solvation -43.360 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 215.053 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.809 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.169 kcal (6) G-S(sol) free energy of system = (1) + (5) 209.244 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.20 seconds