Wall clock time and date at job start Mon Jan 13 2020 21:30:38 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 C 2 2 C 1.53001 * 1 3 3 N 1.46500 * 109.47303 * 2 1 4 4 S 1.65596 * 119.99908 * 39.15100 * 3 2 1 5 5 O 1.42101 * 106.40127 * 174.23362 * 4 3 2 6 6 O 1.42103 * 106.40322 * 307.14936 * 4 3 2 7 7 C 1.76196 * 107.21982 * 60.69179 * 4 3 2 8 8 C 1.38233 * 120.00073 * 264.47837 * 7 4 3 9 9 C 1.38233 * 120.00370 * 179.97438 * 8 7 4 10 10 C 1.38236 * 119.99971 * 359.97438 * 9 8 7 11 Xx 1.80997 * 120.00574 * 179.97438 * 10 9 8 12 11 F 8.50155 * 90.85683 * 88.50371 * 2 1 3 13 12 F 1.60991 * 90.00103 * 134.99694 * 11 10 9 14 13 F 1.61000 * 89.99699 * 315.00045 * 11 10 9 15 14 F 1.60993 * 90.00210 * 225.00242 * 11 10 9 16 15 F 1.61005 * 89.99917 * 44.99815 * 11 10 9 17 16 C 1.38244 * 119.99825 * 359.95516 * 10 9 8 18 17 C 1.38230 * 119.99732 * 359.85747 * 17 10 9 19 18 C 1.50697 * 109.47196 * 120.00467 * 2 1 3 20 19 O 1.21915 * 120.00239 * 51.44570 * 19 2 1 21 20 O 1.21927 * 119.99808 * 231.45219 * 19 2 1 22 21 C 1.53007 * 109.46661 * 240.00131 * 2 1 3 23 22 C 1.53002 * 117.49447 * 236.37718 * 22 2 1 24 23 C 1.52994 * 117.49794 * 304.99922 * 22 2 1 25 24 H 1.09003 * 109.47137 * 52.51852 * 1 2 3 26 25 H 1.08996 * 109.47341 * 172.52382 * 1 2 3 27 26 H 1.09007 * 109.46776 * 292.52149 * 1 2 3 28 27 H 0.97001 * 120.00010 * 219.15172 * 3 2 1 29 28 H 1.08003 * 120.00160 * 359.97372 * 8 7 4 30 29 H 1.08000 * 120.00759 * 179.97438 * 9 8 7 31 30 H 1.07998 * 120.00117 * 180.02562 * 17 10 9 32 31 H 1.08003 * 119.99778 * 180.02562 * 18 17 10 33 32 H 1.09003 * 115.54696 * 90.67464 * 22 2 1 34 33 H 1.09005 * 117.49408 * 214.97768 * 23 22 2 35 34 H 1.08998 * 117.50084 * 0.02562 * 23 22 2 36 35 H 1.09000 * 117.50216 * 0.02562 * 24 22 2 37 36 H 1.09002 * 117.50000 * 145.02333 * 24 22 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 1.5300 0.0000 0.0000 3 7 2.0184 1.3812 0.0000 4 16 1.2459 2.5325 0.9055 5 8 2.0276 3.7148 0.8029 6 8 -0.1267 2.4745 0.5421 7 6 1.3371 2.0201 2.5888 8 6 0.2878 1.3221 3.1566 9 6 0.3595 0.9196 4.4771 10 6 1.4809 1.2147 5.2297 11 9 1.6571 0.2220 8.4977 12 9 3.0832 0.1785 6.7219 13 9 0.0661 1.1983 7.1959 14 9 2.1307 2.1419 7.3712 15 9 1.0186 -0.7652 6.5466 16 6 2.5309 1.9116 4.6614 17 6 2.4607 2.3106 3.3399 18 6 2.0324 -0.7105 1.2304 19 8 1.6152 -1.8226 1.5052 20 8 2.8560 -0.1730 1.9511 21 6 2.0399 -0.7213 -1.2493 22 6 2.9839 -1.9078 -1.0442 23 6 1.5414 -2.1467 -1.4950 24 1 -0.3633 0.6254 -0.8155 25 1 -0.3634 -1.0189 -0.1337 26 1 -0.3633 0.3937 0.9494 27 1 2.7943 1.6213 -0.5304 28 1 -0.5882 1.0911 2.5686 29 1 -0.4604 0.3745 4.9210 30 1 3.4072 2.1418 5.2492 31 1 3.2812 2.8547 2.8958 32 1 2.2075 -0.0893 -2.1215 33 1 3.7728 -2.0566 -1.7815 34 1 3.2413 -2.1748 -0.0192 35 1 0.8499 -2.5706 -0.7668 36 1 1.3814 -2.4528 -2.5288 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 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 REAL300007651852.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 21:30:38 Heat of formation + Delta-G solvation = 243.027099 kcal Electronic energy + Delta-G solvation = -35312.726766 eV Core-core repulsion = 29514.830269 eV Total energy + Delta-G solvation = -5797.896497 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 38.40 seconds Orbital eigenvalues (eV) -42.74213 -42.62834 -42.47127 -42.40364 -42.09799 -39.88348 -39.11656 -37.23504 -35.89740 -35.77352 -34.17832 -32.47913 -31.88068 -31.55439 -29.03966 -24.19538 -23.51081 -23.23822 -21.77124 -21.01182 -19.51357 -18.37379 -17.78094 -17.37386 -16.38097 -15.97421 -15.47343 -15.15368 -14.93830 -14.66873 -14.26502 -14.06666 -13.93223 -13.74477 -13.51497 -13.12431 -12.95286 -12.85679 -12.82604 -12.68935 -12.59227 -12.49886 -12.43116 -12.38196 -12.24172 -12.14506 -12.10940 -12.01821 -11.93700 -11.85410 -11.68857 -11.27683 -11.20565 -10.76819 -10.69435 -10.49572 -10.25393 -10.10237 -9.96402 -9.75891 -9.69612 -9.68553 -9.56674 -7.95385 -7.80425 -7.18216 -3.64765 -3.16067 -2.12471 0.00622 0.53367 0.63249 2.68584 3.07025 3.77744 3.81720 3.96695 4.16468 4.31374 4.59053 4.80811 4.84814 4.96358 5.10092 5.25114 5.30267 5.36190 5.46864 5.49410 5.59852 5.68254 5.72800 5.87674 5.95105 6.12361 6.20210 6.27249 6.41287 6.61037 6.72073 6.84334 6.90103 7.32199 10.15690 10.54095 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.014161 B = 0.004440 C = 0.003878 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1976.760203 B = 6305.418874 C = 7218.121232 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.153 4.153 2 C 0.124 3.876 3 N -1.073 6.073 4 S 2.707 3.293 5 O -0.963 6.963 6 O -0.950 6.950 7 C -0.639 4.639 8 C 0.036 3.964 9 C -0.128 4.128 10 C 0.423 3.577 11 F -0.156 7.156 12 F -0.150 7.150 13 F -0.185 7.185 14 F -0.186 7.186 15 F -0.145 7.145 16 C -0.127 4.127 17 C 0.072 3.928 18 C 0.490 3.510 19 O -0.674 6.674 20 O -0.681 6.681 21 C -0.139 4.139 22 C -0.177 4.177 23 C -0.165 4.165 24 H 0.067 0.933 25 H 0.077 0.923 26 H 0.053 0.947 27 H 0.416 0.584 28 H 0.186 0.814 29 H 0.186 0.814 30 H 0.186 0.814 31 H 0.184 0.816 32 H 0.099 0.901 33 H 0.080 0.920 34 H 0.113 0.887 35 H 0.108 0.892 36 H 0.083 0.917 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.114 6.974 -6.170 9.548 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 -0.211 4.211 2 C 0.033 3.967 3 N -0.834 5.834 4 S 2.792 3.208 5 O -0.953 6.953 6 O -0.940 6.940 7 C -0.721 4.721 8 C 0.018 3.982 9 C -0.146 4.146 10 C 0.418 3.582 11 F -0.156 7.156 12 F -0.149 7.149 13 F -0.184 7.184 14 F -0.185 7.185 15 F -0.144 7.144 16 C -0.145 4.145 17 C 0.054 3.946 18 C 0.323 3.677 19 O -0.588 6.588 20 O -0.596 6.596 21 C -0.159 4.159 22 C -0.213 4.213 23 C -0.203 4.203 24 H 0.086 0.914 25 H 0.096 0.904 26 H 0.071 0.929 27 H 0.251 0.749 28 H 0.203 0.797 29 H 0.203 0.797 30 H 0.203 0.797 31 H 0.201 0.799 32 H 0.117 0.883 33 H 0.099 0.901 34 H 0.131 0.869 35 H 0.126 0.874 36 H 0.102 0.898 Dipole moment (debyes) X Y Z Total from point charges -2.537 7.471 -6.000 9.912 hybrid contribution 0.714 -0.911 1.424 1.835 sum -1.823 6.560 -4.576 8.204 Atomic orbital electron populations 1.22331 0.93236 1.03430 1.02125 1.21683 0.94264 0.80069 1.00642 1.54941 1.46201 1.22214 1.60061 1.01679 0.74109 0.72305 0.72683 1.93578 1.71118 1.44630 1.85952 1.93642 1.32944 1.86639 1.80795 1.31604 1.01143 1.11510 1.27838 1.21182 0.98464 0.89994 0.88557 1.21833 0.98689 1.03112 0.90972 1.27218 0.96747 0.96638 0.37638 2.00000 1.85660 1.40097 1.89828 1.99923 1.66722 1.68624 1.79621 1.99918 1.65726 1.54855 1.97870 1.99918 1.97532 1.23979 1.97028 1.99924 1.98279 1.39797 1.76386 1.21845 0.99890 0.98789 0.93991 1.20866 0.95785 0.91536 0.86445 1.18285 0.81450 0.85160 0.82799 1.90709 1.66963 1.24390 1.76744 1.90639 1.41341 1.72820 1.54826 1.22008 1.05848 0.90632 0.97442 1.23171 0.92580 1.01875 1.03720 1.22928 0.98635 0.97542 1.01177 0.91389 0.90390 0.92860 0.74923 0.79697 0.79704 0.79714 0.79899 0.88258 0.90104 0.86913 0.87409 0.89806 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 817. 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 -0.15 -2.64 6.71 37.16 0.25 -2.39 16 2 C 0.12 2.31 0.97 -132.97 -0.13 2.18 16 3 N -1.07 -17.08 5.03 -0.40 0.00 -17.08 16 4 S 2.71 40.70 5.39 -107.50 -0.58 40.12 16 5 O -0.96 -14.99 17.44 -57.17 -1.00 -15.98 16 6 O -0.95 -14.90 13.65 -57.17 -0.78 -15.68 16 7 C -0.64 -9.71 3.62 -39.58 -0.14 -9.85 16 8 C 0.04 0.53 8.47 -39.59 -0.34 0.20 16 9 C -0.13 -1.95 8.62 -39.58 -0.34 -2.29 16 10 C 0.42 7.20 4.82 -39.58 -0.19 7.01 16 11 F -0.16 -3.66 16.66 2.25 0.04 -3.62 16 12 F -0.15 -3.28 15.31 2.25 0.03 -3.25 16 13 F -0.19 -3.74 15.31 2.25 0.03 -3.71 16 14 F -0.19 -3.73 15.31 2.25 0.03 -3.69 16 15 F -0.15 -3.22 15.31 2.25 0.03 -3.19 16 16 C -0.13 -1.87 8.62 -39.58 -0.34 -2.21 16 17 C 0.07 1.01 8.42 -39.58 -0.33 0.68 16 18 C 0.49 11.75 4.14 36.00 0.15 11.90 16 19 O -0.67 -18.66 15.54 -20.22 -0.31 -18.97 16 20 O -0.68 -17.16 14.44 -20.23 -0.29 -17.46 16 21 C -0.14 -2.36 5.35 -90.62 -0.48 -2.84 16 22 C -0.18 -3.18 9.55 -26.73 -0.26 -3.43 16 23 C -0.17 -2.72 9.23 -26.73 -0.25 -2.97 16 24 H 0.07 1.06 7.46 -51.93 -0.39 0.67 16 25 H 0.08 1.35 6.73 -51.93 -0.35 1.00 16 26 H 0.05 0.88 3.88 -51.92 -0.20 0.67 16 27 H 0.42 5.66 8.70 -34.47 -0.30 5.36 16 28 H 0.19 2.31 5.75 -52.48 -0.30 2.00 16 29 H 0.19 2.48 7.40 -52.49 -0.39 2.09 16 30 H 0.19 2.33 7.40 -52.49 -0.39 1.94 16 31 H 0.18 2.01 7.76 -52.48 -0.41 1.60 16 32 H 0.10 1.41 8.14 -51.93 -0.42 0.99 16 33 H 0.08 1.22 8.14 -51.93 -0.42 0.80 16 34 H 0.11 2.53 5.89 -51.93 -0.31 2.22 16 35 H 0.11 2.00 6.57 -51.93 -0.34 1.66 16 36 H 0.08 1.12 8.14 -51.93 -0.42 0.70 16 LS Contribution 319.87 15.07 4.82 4.82 Total: -1.00 -34.98 319.87 -5.01 -39.99 By element: Atomic # 1 Polarization: 26.35 SS G_CDS: -4.64 Total: 21.71 kcal Atomic # 6 Polarization: -1.62 SS G_CDS: -2.40 Total: -4.02 kcal Atomic # 7 Polarization: -17.08 SS G_CDS: 0.00 Total: -17.08 kcal Atomic # 8 Polarization: -65.70 SS G_CDS: -2.38 Total: -68.09 kcal Atomic # 9 Polarization: -17.63 SS G_CDS: 0.18 Total: -17.46 kcal Atomic # 16 Polarization: 40.70 SS G_CDS: -0.58 Total: 40.12 kcal Total LS contribution 4.82 Total: 4.82 kcal Total: -34.98 -5.01 -39.99 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. REAL300007651852.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 283.021 kcal (2) G-P(sol) polarization free energy of solvation -34.983 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 248.038 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.011 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -39.994 kcal (6) G-S(sol) free energy of system = (1) + (5) 243.027 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 38.40 seconds