Wall clock time and date at job start Mon Jan 13 2020 19:54:58 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 1.21913 * 1 3 3 O 1.21924 * 120.00459 * 2 1 4 4 C 1.50706 * 120.00096 * 179.72695 * 2 1 3 5 5 C 1.53007 * 109.46741 * 0.02562 * 4 2 1 6 6 H 1.08996 * 109.47602 * 54.99639 * 5 4 2 7 7 N 1.46503 * 109.46764 * 294.99716 * 5 4 2 8 8 S 1.65595 * 120.00011 * 126.12992 * 7 5 4 9 9 O 1.42100 * 106.40537 * 180.02562 * 8 7 5 10 10 O 1.42102 * 106.40053 * 312.98266 * 8 7 5 11 11 C 1.76205 * 107.21814 * 66.51715 * 8 7 5 12 12 C 1.38208 * 120.00186 * 264.32633 * 11 8 7 13 13 C 1.38250 * 120.00181 * 180.02562 * 12 11 8 14 14 C 1.38213 * 120.00077 * 359.97438 * 13 12 11 15 15 C 1.38258 * 120.00100 * 359.97438 * 14 13 12 16 Xx 1.80997 * 120.00154 * 179.97438 * 15 14 13 17 16 F 9.51581 * 92.12579 * 162.51954 * 4 1 2 18 17 F 1.60990 * 90.00069 * 315.00198 * 16 15 14 19 18 F 1.61003 * 89.99692 * 135.00158 * 16 15 14 20 19 F 1.61000 * 89.99864 * 45.00479 * 16 15 14 21 20 F 1.60998 * 89.99897 * 225.00038 * 16 15 14 22 21 C 1.38213 * 119.99460 * 359.81351 * 15 14 13 23 22 C 1.53002 * 109.46918 * 175.00176 * 5 4 2 24 23 C 1.52998 * 117.50043 * 117.00394 * 23 5 4 25 24 C 1.53005 * 117.49703 * 185.62844 * 23 5 4 26 25 H 1.08996 * 109.47036 * 119.99623 * 4 2 1 27 26 H 1.08996 * 109.47621 * 240.00286 * 4 2 1 28 27 H 0.97005 * 120.00117 * 306.12399 * 7 5 4 29 28 H 1.08005 * 119.99716 * 359.97438 * 12 11 8 30 29 H 1.08002 * 120.00244 * 179.97438 * 13 12 11 31 30 H 1.08002 * 119.99974 * 179.97438 * 14 13 12 32 31 H 1.08002 * 119.99882 * 180.02562 * 22 15 14 33 32 H 1.09002 * 115.54946 * 331.29279 * 23 5 4 34 33 H 1.08995 * 117.50008 * 214.97286 * 24 23 5 35 34 H 1.09002 * 117.49775 * 0.02562 * 24 23 5 36 35 H 1.08997 * 117.49507 * 0.02562 * 25 23 5 37 36 H 1.08997 * 117.49428 * 145.01919 * 25 23 5 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 1.2191 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9727 -1.3051 0.0062 5 6 0.9783 -2.4680 0.0111 6 1 0.2945 -2.3650 -0.8313 7 7 0.2169 -2.4541 1.2627 8 16 -1.4386 -2.4508 1.2247 9 8 -1.8711 -2.4360 2.5782 10 8 -1.8161 -1.4618 0.2766 11 6 -1.9482 -3.9999 0.5572 12 6 -2.2351 -4.1110 -0.7901 13 6 -2.6354 -5.3263 -1.3137 14 6 -2.7482 -6.4303 -0.4898 15 6 -2.4601 -6.3194 0.8579 16 9 -2.7376 -9.0506 2.8996 17 9 -4.0223 -8.1271 1.2576 18 9 -1.1944 -7.4027 2.6164 19 9 -1.8498 -8.6636 0.8374 20 9 -3.3669 -6.8662 3.0366 21 6 -2.0557 -5.1055 1.3804 22 6 1.7392 -3.7901 -0.1083 23 6 1.6371 -4.7720 1.0606 24 6 0.9133 -5.0698 -0.2542 25 1 2.5993 -1.3671 -0.8835 26 1 2.5993 -1.3587 0.8964 27 1 0.6825 -2.4470 2.1136 28 1 -2.1474 -3.2483 -1.4339 29 1 -2.8601 -5.4131 -2.3665 30 1 -3.0613 -7.3796 -0.8987 31 1 -1.8302 -5.0189 2.4331 32 1 2.6881 -3.7398 -0.6424 33 1 2.5189 -5.3680 1.2957 34 1 1.0275 -4.4764 1.9145 35 1 -0.1720 -4.9697 -0.2656 36 1 1.3191 -5.8615 -0.8839 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. 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 REAL300008156879.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 19:54:58 Heat of formation + Delta-G solvation = 245.763711 kcal Electronic energy + Delta-G solvation = -35167.631108 eV Core-core repulsion = 29369.853280 eV Total energy + Delta-G solvation = -5797.777828 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 7.31 seconds Orbital eigenvalues (eV) -43.44883 -43.40671 -42.78259 -42.53476 -42.49847 -40.51835 -38.56533 -36.97501 -36.64170 -35.50161 -33.66612 -32.52263 -31.96850 -31.84728 -29.46025 -24.32002 -24.01516 -23.39211 -22.46861 -20.21370 -19.48276 -18.30755 -17.71351 -17.35787 -16.66975 -16.57129 -16.06411 -15.40876 -15.17573 -14.70860 -14.35018 -14.25142 -14.18387 -14.03914 -13.84350 -13.55083 -13.35143 -13.34366 -13.20061 -13.10153 -13.04185 -12.93402 -12.70987 -12.47368 -12.38276 -12.27829 -12.25682 -12.09187 -11.84593 -11.68125 -11.58945 -11.45355 -11.33659 -11.22842 -11.02529 -10.93576 -10.64881 -10.50719 -10.36178 -10.20505 -9.96396 -9.86596 -9.22795 -7.44563 -7.35386 -6.93455 -4.08366 -3.76127 -2.45166 -0.41007 -0.06716 0.44016 2.20600 3.14265 3.32659 3.55031 3.82602 3.90512 3.94193 4.01870 4.07999 4.62718 4.70888 4.75690 4.92634 4.93311 4.99295 5.06823 5.18004 5.32319 5.40324 5.50656 5.51846 5.58868 5.88658 6.01952 6.10613 6.16821 6.24697 6.63177 6.91728 6.98208 7.30450 10.69840 11.04966 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.017030 B = 0.004074 C = 0.003894 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1643.808552 B = 6871.147852 C = 7188.357995 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.663 6.663 2 C 0.480 3.520 3 O -0.710 6.710 4 C -0.192 4.192 5 C 0.204 3.796 6 H 0.096 0.904 7 N -1.080 6.080 8 S 2.679 3.321 9 O -0.956 6.956 10 O -0.864 6.864 11 C -0.633 4.633 12 C -0.006 4.006 13 C -0.085 4.085 14 C -0.067 4.067 15 C 0.345 3.655 16 F -0.012 7.012 17 F -0.237 7.237 18 F -0.220 7.220 19 F -0.186 7.186 20 F -0.116 7.116 21 C -0.014 4.014 22 C -0.162 4.162 23 C -0.173 4.173 24 C -0.198 4.198 25 H 0.069 0.931 26 H 0.065 0.935 27 H 0.416 0.584 28 H 0.186 0.814 29 H 0.184 0.816 30 H 0.184 0.816 31 H 0.187 0.813 32 H 0.115 0.885 33 H 0.093 0.907 34 H 0.094 0.906 35 H 0.082 0.918 36 H 0.094 0.906 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.995 -16.408 -4.146 17.645 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 -0.577 6.577 2 C 0.315 3.685 3 O -0.628 6.628 4 C -0.233 4.233 5 C 0.097 3.903 6 H 0.114 0.886 7 N -0.840 5.840 8 S 2.757 3.243 9 O -0.946 6.946 10 O -0.853 6.853 11 C -0.709 4.709 12 C -0.024 4.024 13 C -0.103 4.103 14 C -0.085 4.085 15 C 0.336 3.664 16 F -0.011 7.011 17 F -0.234 7.234 18 F -0.217 7.217 19 F -0.184 7.184 20 F -0.115 7.115 21 C -0.033 4.033 22 C -0.182 4.182 23 C -0.210 4.210 24 C -0.235 4.235 25 H 0.088 0.912 26 H 0.083 0.917 27 H 0.251 0.749 28 H 0.204 0.796 29 H 0.201 0.799 30 H 0.201 0.799 31 H 0.204 0.796 32 H 0.133 0.867 33 H 0.112 0.888 34 H 0.113 0.887 35 H 0.101 0.899 36 H 0.112 0.888 Dipole moment (debyes) X Y Z Total from point charges -5.903 -15.460 -4.098 17.048 hybrid contribution 0.582 -2.400 0.934 2.640 sum -5.320 -17.860 -3.164 18.902 Atomic orbital electron populations 1.90812 1.16239 1.90003 1.60677 1.18335 0.87017 0.86005 0.77182 1.90645 1.74328 1.34455 1.63334 1.23057 0.99197 0.99491 1.01564 1.20075 0.93771 0.91727 0.84690 0.88646 1.55235 1.24408 1.89745 1.14625 1.03381 0.73557 0.72714 0.74655 1.93601 1.80607 1.85992 1.34363 1.93825 1.80825 1.48035 1.62616 1.32879 1.14709 1.20042 1.03315 1.21774 0.87499 0.99797 0.93337 1.21692 0.99665 0.88336 1.00600 1.22088 0.96216 1.02948 0.87220 1.26827 1.08234 0.56248 0.75046 1.99967 1.86931 1.86311 1.27923 1.99925 1.90434 1.74314 1.58678 1.99925 1.26999 1.98251 1.96572 1.99916 1.88947 1.87146 1.42439 1.99955 1.32926 1.94681 1.83926 1.21445 0.92680 0.84726 1.04447 1.23104 1.01381 0.90733 1.02980 1.22909 1.02921 1.02758 0.92405 1.23154 0.98688 1.00100 1.01555 0.91217 0.91685 0.74872 0.79639 0.79926 0.79919 0.79639 0.86740 0.88849 0.88735 0.89930 0.88789 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 144. 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 -0.66 -20.50 13.05 -27.73 -0.36 -20.87 16 2 C 0.48 14.24 7.92 36.01 0.29 14.53 16 3 O -0.71 -24.49 18.00 -20.23 -0.36 -24.85 16 4 C -0.19 -4.05 5.41 -27.88 -0.15 -4.20 16 5 C 0.20 3.32 2.27 -67.92 -0.15 3.16 16 6 H 0.10 1.55 7.34 -51.93 -0.38 1.17 16 7 N -1.08 -17.09 3.28 -4.89 -0.02 -17.11 16 8 S 2.68 42.74 5.55 -107.50 -0.60 42.15 16 9 O -0.96 -16.96 17.44 -57.17 -1.00 -17.96 16 10 O -0.86 -17.47 13.47 -66.84 -0.90 -18.37 16 11 C -0.63 -6.98 4.24 -39.59 -0.17 -7.15 16 12 C -0.01 -0.05 8.22 -39.59 -0.33 -0.37 16 13 C -0.08 -0.43 9.84 -39.59 -0.39 -0.82 16 14 C -0.07 -0.49 8.62 -39.58 -0.34 -0.83 16 15 C 0.34 3.85 4.82 -39.58 -0.19 3.66 16 16 F -0.01 -0.20 16.67 2.25 0.04 -0.16 16 17 F -0.24 -3.70 15.32 2.25 0.03 -3.66 16 18 F -0.22 -3.63 15.30 2.25 0.03 -3.60 16 19 F -0.19 -2.88 15.31 2.25 0.03 -2.84 16 20 F -0.12 -1.86 15.32 2.25 0.03 -1.83 16 21 C -0.01 -0.16 7.45 -39.58 -0.29 -0.46 16 22 C -0.16 -1.98 5.74 -90.62 -0.52 -2.50 16 23 C -0.17 -1.94 9.81 -26.73 -0.26 -2.20 16 24 C -0.20 -2.06 10.23 -26.73 -0.27 -2.34 16 25 H 0.07 1.37 8.14 -51.93 -0.42 0.94 16 26 H 0.06 1.30 8.14 -51.93 -0.42 0.88 16 27 H 0.42 5.92 8.34 -34.47 -0.29 5.63 16 28 H 0.19 1.29 7.50 -52.48 -0.39 0.90 16 29 H 0.18 0.15 8.06 -52.49 -0.42 -0.27 16 30 H 0.18 1.06 7.40 -52.49 -0.39 0.67 16 31 H 0.19 2.10 7.10 -52.49 -0.37 1.73 16 32 H 0.11 1.32 8.07 -51.93 -0.42 0.90 16 33 H 0.09 0.97 8.14 -51.93 -0.42 0.55 16 34 H 0.09 1.05 6.57 -51.93 -0.34 0.71 16 35 H 0.08 0.79 3.12 -51.93 -0.16 0.63 16 36 H 0.09 0.87 8.14 -51.93 -0.42 0.45 16 LS Contribution 329.34 15.07 4.96 4.96 Total: -1.00 -43.04 329.34 -5.74 -48.78 By element: Atomic # 1 Polarization: 19.74 SS G_CDS: -4.86 Total: 14.89 kcal Atomic # 6 Polarization: 3.26 SS G_CDS: -2.79 Total: 0.48 kcal Atomic # 7 Polarization: -17.09 SS G_CDS: -0.02 Total: -17.11 kcal Atomic # 8 Polarization: -79.42 SS G_CDS: -2.62 Total: -82.05 kcal Atomic # 9 Polarization: -12.27 SS G_CDS: 0.18 Total: -12.09 kcal Atomic # 16 Polarization: 42.74 SS G_CDS: -0.60 Total: 42.15 kcal Total LS contribution 4.96 Total: 4.96 kcal Total: -43.04 -5.74 -48.78 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. REAL300008156879.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 294.541 kcal (2) G-P(sol) polarization free energy of solvation -43.035 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 251.506 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.742 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.777 kcal (6) G-S(sol) free energy of system = (1) + (5) 245.764 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.31 seconds