Wall clock time and date at job start Mon Jan 13 2020 19:27:36 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 C 1.53005 * 115.54543 * 2 1 4 4 N 1.46494 * 109.47242 * 34.41767 * 3 2 1 5 5 S 1.65600 * 120.00045 * 214.99844 * 4 3 2 6 6 O 1.42102 * 106.40190 * 178.54136 * 5 4 3 7 7 O 1.42101 * 106.39960 * 311.46191 * 5 4 3 8 8 C 1.76202 * 107.21698 * 64.99812 * 5 4 3 9 9 C 1.38205 * 120.00129 * 270.27254 * 8 5 4 10 10 C 1.38254 * 120.00128 * 180.02562 * 9 8 5 11 11 C 1.38221 * 119.99929 * 359.97438 * 10 9 8 12 12 C 1.38256 * 119.99711 * 359.97438 * 11 10 9 13 Xx 1.81002 * 119.99766 * 179.97438 * 12 11 10 14 13 F 8.25778 * 37.98309 * 328.31549 * 2 1 3 15 14 F 1.60998 * 89.99933 * 314.99333 * 13 12 11 16 15 F 1.60998 * 90.00067 * 134.99333 * 13 12 11 17 16 F 1.60997 * 90.00076 * 44.99565 * 13 12 11 18 17 F 1.60997 * 89.99924 * 224.99565 * 13 12 11 19 18 C 1.38209 * 119.99948 * 359.80587 * 12 11 10 20 19 C 1.50696 * 109.46660 * 154.41918 * 3 2 1 21 20 O 1.21926 * 120.00538 * 69.99741 * 20 3 2 22 21 O 1.21927 * 119.99725 * 249.99662 * 20 3 2 23 22 C 1.52994 * 117.50121 * 145.70906 * 2 1 3 24 23 C 1.52999 * 60.00325 * 107.48712 * 23 2 1 25 24 H 1.09001 * 109.47002 * 205.66751 * 1 2 3 26 25 H 1.08993 * 109.46955 * 325.67188 * 1 2 3 27 26 H 1.09000 * 109.47050 * 85.67017 * 1 2 3 28 27 H 1.08996 * 109.46831 * 274.41400 * 3 2 1 29 28 H 0.97003 * 119.99994 * 35.00157 * 4 3 2 30 29 H 1.07998 * 120.00122 * 359.97438 * 9 8 5 31 30 H 1.07996 * 120.00626 * 179.97438 * 10 9 8 32 31 H 1.07999 * 120.00107 * 179.97438 * 11 10 9 33 32 H 1.08001 * 119.99772 * 180.02562 * 19 12 11 34 33 H 1.09000 * 117.50003 * 214.98206 * 23 2 1 35 34 H 1.09002 * 117.49910 * 359.97438 * 23 2 1 36 35 H 1.08991 * 117.50103 * 252.51377 * 24 23 2 37 36 H 1.08997 * 117.49470 * 107.48180 * 24 23 2 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 6 2.1899 1.3805 0.0000 4 7 1.3725 2.3124 0.7807 5 16 1.2601 3.8997 0.3220 6 8 0.3807 4.5235 1.2476 7 8 2.5894 4.3456 0.0911 8 6 0.4452 3.9348 -1.2399 9 6 1.1828 3.8577 -2.4061 10 6 0.5434 3.8858 -3.6316 11 6 -0.8336 3.9904 -3.6904 12 6 -1.5715 4.0664 -2.5237 13 9 -4.9787 4.3246 -2.6693 14 9 -3.2403 5.3168 -3.7565 15 9 -3.5090 3.0913 -1.4450 16 9 -3.4152 3.0470 -3.7195 17 9 -3.3341 5.3612 -1.4821 18 6 -0.9326 4.0337 -1.2986 19 6 3.5627 1.2810 0.6135 20 8 4.4558 0.7019 0.0188 21 8 3.7804 1.7795 1.7047 22 6 2.2365 -1.1212 0.7646 23 6 2.2365 -1.1208 -0.7654 24 1 -0.3633 -0.9263 0.4451 25 1 -0.3633 0.8486 0.5795 26 1 -0.3633 0.0776 -1.0247 27 1 2.2752 1.7423 -1.0246 28 1 0.8971 1.9998 1.5663 29 1 2.2587 3.7764 -2.3601 30 1 1.1198 3.8260 -4.5429 31 1 -1.3330 4.0127 -4.6477 32 1 -1.5091 4.0927 -0.3872 33 1 3.1716 -0.8755 1.2680 34 1 1.6113 -1.8586 1.2680 35 1 1.6113 -1.8580 -1.2689 36 1 3.1715 -0.8746 -1.2686 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 REAL300008102770.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 19:27:36 Heat of formation + Delta-G solvation = 242.549146 kcal Electronic energy + Delta-G solvation = -34644.923406 eV Core-core repulsion = 28847.006184 eV Total energy + Delta-G solvation = -5797.917222 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 12.44 seconds Orbital eigenvalues (eV) -43.88202 -43.60532 -42.77454 -42.63776 -42.02098 -40.36210 -38.91586 -37.20326 -36.01339 -35.79931 -33.90640 -32.53746 -32.16710 -31.84584 -28.11154 -26.25023 -24.32516 -23.41642 -21.88090 -19.70833 -19.38323 -18.47709 -18.04953 -17.39433 -16.68456 -16.62523 -15.86508 -15.20646 -14.89711 -14.67135 -14.55711 -14.39926 -14.10847 -14.06760 -14.05958 -13.69486 -13.55384 -13.35573 -13.19077 -12.91043 -12.87979 -12.72633 -12.70656 -12.62536 -12.59754 -12.25910 -12.17400 -12.08764 -12.01054 -11.93967 -11.90428 -11.75727 -11.62005 -11.40592 -10.83673 -10.79482 -10.71344 -10.46487 -10.23443 -9.93912 -9.89665 -9.62491 -9.26442 -7.74175 -7.61152 -7.05131 -4.40238 -3.53235 -2.51602 -0.42980 -0.07822 0.29204 2.18739 3.05365 3.34231 3.51323 3.71657 3.93101 3.99223 4.05627 4.25860 4.61437 4.65473 4.87018 4.90951 5.06112 5.11057 5.26241 5.31076 5.39838 5.48225 5.56586 5.89562 5.98373 6.05123 6.21389 6.24051 6.37374 6.52439 6.60539 6.78791 6.95294 7.33423 10.40433 10.78109 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.014125 B = 0.004057 C = 0.003767 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1981.806800 B = 6900.356557 C = 7430.606339 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.113 4.113 2 C -0.132 4.132 3 C 0.117 3.883 4 N -1.069 6.069 5 S 2.688 3.312 6 O -0.951 6.951 7 O -0.916 6.916 8 C -0.632 4.632 9 C -0.001 4.001 10 C -0.087 4.087 11 C -0.056 4.056 12 C 0.295 3.705 13 F -0.112 7.112 14 F -0.061 7.061 15 F -0.177 7.177 16 F -0.293 7.293 17 F -0.088 7.088 18 C -0.006 4.006 19 C 0.495 3.505 20 O -0.688 6.688 21 O -0.673 6.673 22 C -0.166 4.166 23 C -0.162 4.162 24 H 0.056 0.944 25 H 0.059 0.941 26 H 0.054 0.946 27 H 0.075 0.925 28 H 0.421 0.579 29 H 0.183 0.817 30 H 0.184 0.816 31 H 0.183 0.817 32 H 0.189 0.811 33 H 0.109 0.891 34 H 0.083 0.917 35 H 0.084 0.916 36 H 0.111 0.889 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.642 4.206 -10.208 14.020 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 -0.171 4.171 2 C -0.134 4.134 3 C 0.008 3.992 4 N -0.833 5.833 5 S 2.768 3.232 6 O -0.941 6.941 7 O -0.906 6.906 8 C -0.710 4.710 9 C -0.020 4.020 10 C -0.105 4.105 11 C -0.074 4.074 12 C 0.285 3.715 13 F -0.112 7.112 14 F -0.060 7.060 15 F -0.174 7.174 16 F -0.288 7.288 17 F -0.086 7.086 18 C -0.024 4.024 19 C 0.328 3.672 20 O -0.604 6.604 21 O -0.587 6.587 22 C -0.203 4.203 23 C -0.200 4.200 24 H 0.075 0.925 25 H 0.078 0.922 26 H 0.073 0.927 27 H 0.093 0.907 28 H 0.258 0.742 29 H 0.200 0.800 30 H 0.201 0.799 31 H 0.200 0.800 32 H 0.206 0.794 33 H 0.127 0.873 34 H 0.101 0.899 35 H 0.102 0.898 36 H 0.129 0.871 Dipole moment (debyes) X Y Z Total from point charges -7.896 4.963 -9.801 13.529 hybrid contribution -2.342 -0.448 -0.634 2.467 sum -10.238 4.516 -10.434 15.300 Atomic orbital electron populations 1.21331 0.92605 1.01836 1.01311 1.21353 0.93541 0.90634 1.07830 1.22068 0.96240 0.86789 0.94153 1.54960 1.61621 1.27874 1.38806 1.02746 0.74243 0.73450 0.72760 1.93601 1.67276 1.74158 1.59056 1.93693 1.32896 1.79393 1.84587 1.32518 0.98547 1.14176 1.25789 1.21777 1.03165 0.86667 0.90375 1.21715 0.88555 0.99739 1.00462 1.22135 0.91634 0.94465 0.99182 1.27246 0.39283 1.10408 0.94543 1.99974 1.34898 1.77229 1.99084 1.99933 1.94115 1.97115 1.14799 1.99916 1.92567 1.86945 1.38014 1.99935 1.68593 1.96188 1.64113 1.99940 1.94678 1.99329 1.14633 1.21290 0.90842 0.91899 0.98388 1.18166 0.84677 0.79423 0.84939 1.90673 1.46419 1.54096 1.69221 1.90664 1.84636 1.57055 1.26359 1.23191 1.02996 0.99481 0.94633 1.23031 1.02606 0.99216 0.95118 0.92515 0.92207 0.92750 0.90727 0.74250 0.80013 0.79907 0.79958 0.79395 0.87257 0.89895 0.89807 0.87109 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 256. 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 -0.11 -1.58 9.70 37.16 0.36 -1.22 16 2 C -0.13 -2.33 2.51 -154.50 -0.39 -2.72 16 3 C 0.12 2.37 2.91 -69.08 -0.20 2.16 16 4 N -1.07 -18.82 3.98 -5.89 -0.02 -18.85 16 5 S 2.69 42.80 5.65 -107.50 -0.61 42.20 16 6 O -0.95 -16.06 17.28 -57.17 -0.99 -17.04 16 7 O -0.92 -17.94 17.05 -57.17 -0.97 -18.92 16 8 C -0.63 -7.15 5.82 -39.59 -0.23 -7.38 16 9 C 0.00 -0.01 8.88 -39.59 -0.35 -0.36 16 10 C -0.09 -0.49 10.05 -39.58 -0.40 -0.88 16 11 C -0.06 -0.42 8.62 -39.58 -0.34 -0.76 16 12 C 0.29 3.29 4.82 -39.59 -0.19 3.10 16 13 F -0.11 -2.06 16.66 2.25 0.04 -2.02 16 14 F -0.06 -0.84 15.32 2.25 0.03 -0.80 16 15 F -0.18 -3.03 15.30 2.25 0.03 -3.00 16 16 F -0.29 -5.00 15.31 2.25 0.03 -4.97 16 17 F -0.09 -1.32 15.32 2.25 0.03 -1.29 16 18 C -0.01 -0.06 8.10 -39.58 -0.32 -0.38 16 19 C 0.50 13.95 5.49 36.00 0.20 14.14 16 20 O -0.69 -21.26 15.93 -20.23 -0.32 -21.58 16 21 O -0.67 -21.41 17.36 -20.23 -0.35 -21.76 16 22 C -0.17 -3.15 9.26 -26.73 -0.25 -3.40 16 23 C -0.16 -2.81 9.56 -26.73 -0.26 -3.06 16 24 H 0.06 0.73 7.90 -51.93 -0.41 0.32 16 25 H 0.06 0.77 6.25 -51.93 -0.32 0.44 16 26 H 0.05 0.68 8.14 -51.93 -0.42 0.26 16 27 H 0.07 1.32 7.21 -51.93 -0.37 0.95 16 28 H 0.42 6.79 7.89 -34.47 -0.27 6.52 16 29 H 0.18 1.47 7.62 -52.49 -0.40 1.07 16 30 H 0.18 0.28 8.06 -52.49 -0.42 -0.15 16 31 H 0.18 1.05 7.40 -52.49 -0.39 0.66 16 32 H 0.19 2.07 6.96 -52.49 -0.37 1.70 16 33 H 0.11 2.57 6.19 -51.93 -0.32 2.25 16 34 H 0.08 1.33 8.05 -51.93 -0.42 0.91 16 35 H 0.08 1.19 8.14 -51.93 -0.42 0.77 16 36 H 0.11 2.18 7.09 -51.93 -0.37 1.81 16 LS Contribution 337.78 15.07 5.09 5.09 Total: -1.00 -40.94 337.78 -5.28 -46.22 By element: Atomic # 1 Polarization: 22.41 SS G_CDS: -4.91 Total: 17.50 kcal Atomic # 6 Polarization: 1.60 SS G_CDS: -2.37 Total: -0.76 kcal Atomic # 7 Polarization: -18.82 SS G_CDS: -0.02 Total: -18.85 kcal Atomic # 8 Polarization: -76.67 SS G_CDS: -2.64 Total: -79.30 kcal Atomic # 9 Polarization: -12.26 SS G_CDS: 0.18 Total: -12.08 kcal Atomic # 16 Polarization: 42.80 SS G_CDS: -0.61 Total: 42.20 kcal Total LS contribution 5.09 Total: 5.09 kcal Total: -40.94 -5.28 -46.22 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. REAL300008102770.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 288.765 kcal (2) G-P(sol) polarization free energy of solvation -40.937 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 247.828 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.278 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.216 kcal (6) G-S(sol) free energy of system = (1) + (5) 242.549 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.44 seconds