Wall clock time and date at job start Thu Jan 16 2020 19:51:59 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 N 1.46503 * 1 3 3 C 1.46494 * 119.99858 * 2 1 4 4 C 1.53002 * 109.47217 * 7.11008 * 3 2 1 5 5 C 1.53001 * 109.47259 * 127.11048 * 3 2 1 6 6 C 1.50703 * 109.47118 * 247.10793 * 3 2 1 7 7 O 1.21916 * 120.00046 * 0.02562 * 6 3 2 8 8 O 1.21927 * 119.99964 * 179.97438 * 6 3 2 9 9 S 1.65595 * 119.99858 * 180.02562 * 2 1 3 10 10 O 1.42103 * 106.40273 * 29.80452 * 9 2 1 11 11 O 1.42100 * 106.40166 * 162.72326 * 9 2 1 12 12 C 1.76198 * 107.22017 * 276.26452 * 9 2 1 13 13 C 1.38232 * 120.00270 * 264.22380 * 12 9 2 14 14 C 1.38235 * 120.00235 * 180.02562 * 13 12 9 15 15 C 1.38232 * 119.99951 * 359.96757 * 14 13 12 16 Xx 1.81000 * 119.99858 * 179.97438 * 15 14 13 17 16 F 8.58396 * 98.62262 * 117.25321 * 2 1 3 18 17 F 1.61007 * 89.99568 * 135.00475 * 16 15 14 19 18 F 1.60998 * 90.00049 * 315.00519 * 16 15 14 20 19 F 1.61002 * 90.00045 * 225.00179 * 16 15 14 21 20 F 1.60995 * 89.99967 * 45.00617 * 16 15 14 22 21 C 1.38236 * 120.00014 * 359.96758 * 15 14 13 23 22 C 1.38234 * 119.99860 * 83.94420 * 12 9 2 24 23 H 1.09003 * 109.47393 * 90.00024 * 1 2 3 25 24 H 1.08997 * 109.47001 * 209.99950 * 1 2 3 26 25 H 1.09003 * 109.47360 * 329.99578 * 1 2 3 27 26 H 1.08995 * 109.47091 * 60.00055 * 4 3 2 28 27 H 1.09010 * 109.46722 * 180.02562 * 4 3 2 29 28 H 1.09001 * 109.47154 * 299.99819 * 4 3 2 30 29 H 1.08998 * 109.47068 * 66.09914 * 5 3 2 31 30 H 1.08998 * 109.47286 * 186.10446 * 5 3 2 32 31 H 1.08999 * 109.46922 * 306.10773 * 5 3 2 33 32 H 1.07997 * 119.99754 * 359.97166 * 13 12 9 34 33 H 1.08003 * 119.99931 * 179.97438 * 14 13 12 35 34 H 1.08001 * 119.99821 * 180.02562 * 22 15 14 36 35 H 1.08003 * 120.00374 * 0.20801 * 23 12 9 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 7 1.4650 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 1.2128 2.4261 0.1785 5 6 3.2062 1.2753 1.1504 6 6 2.9273 1.4274 -1.3089 7 8 2.8430 0.5613 -2.1628 8 8 3.6013 2.4224 -1.5144 9 16 2.2930 -1.4341 -0.0006 10 8 1.4692 -2.3728 -0.6786 11 8 3.6209 -1.1306 -0.4053 12 6 2.3947 -1.9784 1.6721 13 6 3.5209 -1.6978 2.4230 14 6 3.6009 -2.1253 3.7351 15 6 2.5545 -2.8329 4.2966 16 9 2.7520 -3.8864 7.5448 17 9 1.1529 -2.8872 6.2716 18 9 4.1663 -3.8991 5.7572 19 9 2.0998 -4.8381 5.5774 20 9 3.2194 -1.9483 6.4515 21 6 1.4278 -3.1124 3.5461 22 6 1.3460 -2.6811 2.2352 23 1 -0.3634 0.0000 -1.0277 24 1 -0.3633 -0.8900 0.5138 25 1 -0.3634 0.8900 0.5139 26 1 0.6850 2.3113 1.1253 27 1 1.7579 3.3701 0.1781 28 1 0.4942 2.4215 -0.6410 29 1 3.9709 0.5204 0.9673 30 1 3.6740 2.2575 1.2178 31 1 2.6923 1.0525 2.0854 32 1 4.3385 -1.1453 1.9842 33 1 4.4810 -1.9064 4.3217 34 1 0.6101 -3.6648 3.9849 35 1 0.4656 -2.8994 1.6490 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 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 REAL300017208907.mol2 36 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 19:51:59 Heat of formation + Delta-G solvation = 226.743857 kcal Electronic energy + Delta-G solvation = -33112.293795 eV Core-core repulsion = 27441.917344 eV Total energy + Delta-G solvation = -5670.376450 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 19.16 seconds Orbital eigenvalues (eV) -43.82554 -43.43030 -42.91738 -42.70547 -42.23647 -40.35045 -38.48647 -36.98881 -35.52592 -35.45987 -32.52936 -32.37406 -31.97262 -30.99404 -27.57472 -25.40362 -23.96203 -23.62567 -21.79917 -19.58372 -18.81599 -17.54489 -16.72044 -16.41820 -15.90698 -15.66998 -15.53696 -14.85574 -14.63574 -14.50133 -14.34886 -14.11110 -14.01161 -13.75138 -13.54616 -13.46421 -13.16310 -13.03654 -12.92997 -12.82252 -12.71241 -12.70273 -12.64106 -12.48513 -12.34027 -12.17620 -12.13109 -11.85927 -11.76347 -11.69053 -11.58677 -11.49360 -11.37390 -11.17453 -11.09637 -10.89534 -10.43115 -10.31898 -10.19629 -9.99958 -9.11008 -7.72789 -7.56755 -6.98812 -4.38891 -3.64103 -2.57902 -0.50070 0.03297 0.45102 2.17556 3.20186 3.32407 3.50998 3.74471 4.04213 4.10126 4.48391 4.57049 4.69694 4.84594 4.86531 4.89009 5.11758 5.23619 5.39568 5.51057 5.56115 5.66479 5.85641 5.96147 6.02009 6.11547 6.14532 6.36545 6.49395 6.67300 6.87315 7.05724 10.46964 10.81688 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.019709 B = 0.003745 C = 0.003629 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1420.324589 B = 7473.882667 C = 7714.533729 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.087 3.913 2 N -0.959 5.959 3 C 0.102 3.898 4 C -0.127 4.127 5 C -0.169 4.169 6 C 0.500 3.500 7 O -0.675 6.675 8 O -0.687 6.687 9 S 2.694 3.306 10 O -0.948 6.948 11 O -0.904 6.904 12 C -0.672 4.672 13 C 0.031 3.969 14 C -0.122 4.122 15 C 0.361 3.639 16 F -0.110 7.110 17 F -0.070 7.070 18 F -0.170 7.170 19 F -0.273 7.273 20 F -0.122 7.122 21 C -0.123 4.123 22 C 0.024 3.976 23 H 0.063 0.937 24 H 0.058 0.942 25 H 0.079 0.921 26 H 0.049 0.951 27 H 0.074 0.926 28 H 0.058 0.942 29 H 0.068 0.932 30 H 0.084 0.916 31 H 0.047 0.953 32 H 0.194 0.806 33 H 0.186 0.814 34 H 0.186 0.814 35 H 0.187 0.813 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.696 -4.877 11.748 14.375 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 -0.058 4.058 2 N -0.801 5.801 3 C 0.013 3.987 4 C -0.186 4.186 5 C -0.228 4.228 6 C 0.333 3.667 7 O -0.589 6.589 8 O -0.603 6.603 9 S 2.775 3.225 10 O -0.938 6.938 11 O -0.894 6.894 12 C -0.748 4.748 13 C 0.013 3.987 14 C -0.140 4.140 15 C 0.352 3.648 16 F -0.110 7.110 17 F -0.068 7.068 18 F -0.168 7.168 19 F -0.269 7.269 20 F -0.120 7.120 21 C -0.142 4.142 22 C 0.006 3.994 23 H 0.082 0.918 24 H 0.077 0.923 25 H 0.097 0.903 26 H 0.068 0.932 27 H 0.092 0.908 28 H 0.077 0.923 29 H 0.086 0.914 30 H 0.103 0.897 31 H 0.066 0.934 32 H 0.210 0.790 33 H 0.203 0.797 34 H 0.203 0.797 35 H 0.204 0.796 Dipole moment (debyes) X Y Z Total from point charges -6.152 -5.297 10.735 13.459 hybrid contribution -0.292 -0.507 2.469 2.537 sum -6.445 -5.804 13.204 15.798 Atomic orbital electron populations 1.21560 0.79327 1.02140 1.02822 1.57147 1.14231 1.20680 1.87998 1.22071 0.92739 0.81495 1.02351 1.21802 0.98603 0.97948 1.00265 1.22377 0.99257 1.05146 0.95994 1.18111 0.79875 0.84607 0.84151 1.90629 1.71475 1.48902 1.47941 1.90660 1.49490 1.37377 1.82724 1.02710 0.74673 0.72784 0.72337 1.93552 1.69589 1.61863 1.68755 1.93640 1.35615 1.82843 1.77259 1.32886 1.00654 1.10041 1.31260 1.21464 0.97433 0.93014 0.86807 1.21941 0.99625 0.98699 0.93761 1.27542 0.96102 0.94406 0.46701 1.99975 1.98229 1.99644 1.13159 1.99930 1.13338 1.98309 1.95248 1.99918 1.29065 1.97484 1.90299 1.99938 1.64927 1.88116 1.73914 1.99940 1.27196 1.92202 1.92650 1.21986 0.98314 1.02844 0.91018 1.21291 0.98446 0.90544 0.89122 0.91812 0.92315 0.90283 0.93161 0.90752 0.92345 0.91358 0.89721 0.93399 0.78953 0.79662 0.79719 0.79621 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 447. 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 0.09 1.13 9.51 59.85 0.57 1.70 16 2 N -0.96 -16.77 2.76 -108.95 -0.30 -17.07 16 3 C 0.10 2.09 0.95 -132.97 -0.13 1.96 16 4 C -0.13 -2.17 7.07 37.16 0.26 -1.90 16 5 C -0.17 -2.87 7.44 37.16 0.28 -2.59 16 6 C 0.50 14.58 5.91 36.01 0.21 14.79 16 7 O -0.68 -21.90 15.38 -26.91 -0.41 -22.31 16 8 O -0.69 -22.38 17.71 -20.23 -0.36 -22.73 16 9 S 2.69 46.73 4.42 -107.50 -0.47 46.25 16 10 O -0.95 -17.48 16.75 -57.17 -0.96 -18.44 16 11 O -0.90 -19.60 12.43 -65.85 -0.82 -20.42 16 12 C -0.67 -7.57 5.94 -39.59 -0.24 -7.80 16 13 C 0.03 0.31 8.68 -39.58 -0.34 -0.04 16 14 C -0.12 -1.11 8.62 -39.58 -0.34 -1.45 16 15 C 0.36 3.85 4.82 -39.58 -0.19 3.66 16 16 F -0.11 -1.97 16.67 2.25 0.04 -1.94 16 17 F -0.07 -0.96 15.30 2.25 0.03 -0.93 16 18 F -0.17 -2.73 15.32 2.25 0.03 -2.69 16 19 F -0.27 -4.55 15.32 2.25 0.03 -4.52 16 20 F -0.12 -1.75 15.30 2.25 0.03 -1.71 16 21 C -0.12 -1.04 8.62 -39.58 -0.34 -1.38 16 22 C 0.02 0.20 9.52 -39.58 -0.38 -0.17 16 23 H 0.06 0.90 8.14 -51.93 -0.42 0.48 16 24 H 0.06 0.53 7.95 -51.93 -0.41 0.12 16 25 H 0.08 0.84 5.68 -51.93 -0.30 0.54 16 26 H 0.05 0.64 7.21 -51.93 -0.37 0.27 16 27 H 0.07 1.32 8.09 -51.92 -0.42 0.90 16 28 H 0.06 0.99 7.54 -51.93 -0.39 0.60 16 29 H 0.07 1.17 4.47 -51.93 -0.23 0.94 16 30 H 0.08 1.47 8.14 -51.93 -0.42 1.04 16 31 H 0.05 0.59 8.11 -51.93 -0.42 0.17 16 32 H 0.19 1.74 6.13 -52.49 -0.32 1.42 16 33 H 0.19 1.37 7.40 -52.48 -0.39 0.98 16 34 H 0.19 1.22 7.40 -52.49 -0.39 0.84 16 35 H 0.19 1.06 7.76 -52.48 -0.41 0.66 16 LS Contribution 318.47 15.07 4.80 4.80 Total: -1.00 -42.10 318.47 -3.88 -45.98 By element: Atomic # 1 Polarization: 13.85 SS G_CDS: -4.90 Total: 8.95 kcal Atomic # 6 Polarization: 7.41 SS G_CDS: -0.63 Total: 6.77 kcal Atomic # 7 Polarization: -16.77 SS G_CDS: -0.30 Total: -17.07 kcal Atomic # 8 Polarization: -81.35 SS G_CDS: -2.55 Total: -83.90 kcal Atomic # 9 Polarization: -11.96 SS G_CDS: 0.18 Total: -11.79 kcal Atomic # 16 Polarization: 46.73 SS G_CDS: -0.47 Total: 46.25 kcal Total LS contribution 4.80 Total: 4.80 kcal Total: -42.10 -3.88 -45.98 kcal The number of atoms in the molecule is 35 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. REAL300017208907.mol2 36 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 272.725 kcal (2) G-P(sol) polarization free energy of solvation -42.100 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 230.625 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.881 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.981 kcal (6) G-S(sol) free energy of system = (1) + (5) 226.744 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 19.16 seconds