Wall clock time and date at job start Thu Jan 16 2020 19:44:52 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 1.50701 * 110.88334 * 2 1 4 4 O 1.21922 * 120.00109 * 59.30047 * 3 2 1 5 5 O 1.21922 * 120.00052 * 239.29861 * 3 2 1 6 6 C 1.55148 * 111.00428 * 123.92350 * 2 1 3 7 7 C 1.54325 * 102.94248 * 82.57398 * 6 2 1 8 8 N 1.47020 * 107.27207 * 22.19453 * 7 6 2 9 9 S 1.65601 * 125.64971 * 181.10697 * 8 7 6 10 10 O 1.42099 * 106.40081 * 203.51437 * 9 8 7 11 11 O 1.42096 * 106.40000 * 336.42980 * 9 8 7 12 12 C 1.76195 * 107.21793 * 89.97377 * 9 8 7 13 13 C 1.38217 * 119.99570 * 270.27359 * 12 9 8 14 14 C 1.38258 * 119.99723 * 180.02562 * 13 12 9 15 15 C 1.38216 * 120.00048 * 359.97072 * 14 13 12 16 16 C 1.38258 * 120.00112 * 359.97438 * 15 14 13 17 Xx 1.80997 * 119.99885 * 179.97438 * 16 15 14 18 17 F 8.00662 * 52.54812 * 251.49257 * 2 1 3 19 18 F 1.60996 * 89.99968 * 315.00154 * 17 16 15 20 19 F 1.61003 * 89.99604 * 135.00219 * 17 16 15 21 20 F 1.60997 * 90.00198 * 45.00168 * 17 16 15 22 21 F 1.60997 * 89.99802 * 225.00168 * 17 16 15 23 22 C 1.38209 * 119.99506 * 359.81654 * 16 15 14 24 23 C 1.47432 * 108.70236 * 1.05460 * 8 7 6 25 24 H 1.09001 * 109.47002 * 183.87724 * 1 2 3 26 25 H 1.08993 * 109.46955 * 303.88161 * 1 2 3 27 26 H 1.09000 * 109.47050 * 63.87990 * 1 2 3 28 27 H 1.08996 * 110.72169 * 200.93580 * 6 2 1 29 28 H 1.09002 * 110.72512 * 324.21067 * 6 2 1 30 29 H 1.08999 * 109.87860 * 141.61299 * 7 6 2 31 30 H 1.08994 * 109.88154 * 262.77324 * 7 6 2 32 31 H 1.07997 * 120.00395 * 359.97438 * 13 12 9 33 32 H 1.08004 * 120.00240 * 179.97438 * 14 13 12 34 33 H 1.08003 * 120.00124 * 179.97438 * 15 14 13 35 34 H 1.08000 * 119.99657 * 180.02562 * 23 16 15 36 35 H 1.08994 * 110.36503 * 217.03398 * 24 8 7 37 36 H 1.09004 * 110.36327 * 94.71277 * 24 8 7 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 2.0673 1.4080 0.0000 4 8 1.7809 2.1697 0.9079 5 8 2.7882 1.7854 -0.9079 6 6 2.0862 -0.8083 1.2018 7 6 2.0286 -2.2649 0.6951 8 7 2.0140 -2.2156 -0.7742 9 16 1.9301 -3.5261 -1.7831 10 8 2.4829 -3.1124 -3.0251 11 8 2.4237 -4.6343 -1.0433 12 6 0.2233 -3.8469 -2.0805 13 6 -0.4759 -4.6971 -1.2446 14 6 -1.8151 -4.9492 -1.4783 15 6 -2.4548 -4.3506 -2.5473 16 6 -1.7557 -3.4992 -3.3827 17 9 -3.3387 -2.0176 -6.0274 18 9 -3.2797 -4.1227 -5.1594 19 9 -1.9068 -1.3090 -4.4065 20 9 -3.8446 -2.3590 -3.8349 21 9 -1.3419 -3.0727 -5.7310 22 6 -0.4181 -3.2438 -3.1465 23 6 2.0853 -0.8061 -1.2007 24 1 -0.3633 -1.0253 0.0695 25 1 -0.3633 0.5729 0.8531 26 1 -0.3633 0.4524 -0.9227 27 1 3.1133 -0.5165 1.4207 28 1 1.4524 -0.6800 2.0794 29 1 2.9064 -2.8119 1.0390 30 1 1.1220 -2.7483 1.0588 31 1 0.0240 -5.1651 -0.4095 32 1 -2.3614 -5.6139 -0.8254 33 1 -3.5008 -4.5479 -2.7300 34 1 0.1280 -2.5785 -3.7989 35 1 1.4672 -0.6453 -2.0840 36 1 3.1183 -0.5227 -1.4027 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 REAL300017191033.mol2 37 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 19:44:52 Heat of formation + Delta-G solvation = 210.648400 kcal Electronic energy + Delta-G solvation = -34588.000991 eV Core-core repulsion = 28788.700448 eV Total energy + Delta-G solvation = -5799.300542 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 47.52 seconds Orbital eigenvalues (eV) -43.15833 -42.98921 -42.91935 -42.79200 -42.58525 -40.60239 -39.05877 -37.64447 -36.38755 -36.23201 -32.76227 -32.40681 -32.11438 -31.65788 -29.19029 -26.09355 -24.55824 -23.65879 -22.44603 -21.12117 -19.45857 -18.57808 -17.96348 -17.08376 -17.03827 -16.84604 -15.71054 -15.34406 -15.22521 -14.79644 -14.30535 -14.24650 -13.92584 -13.73599 -13.68557 -13.52551 -13.43485 -13.27535 -13.19537 -13.10317 -12.98623 -12.89368 -12.81577 -12.65690 -12.62757 -12.61565 -12.50449 -12.45316 -12.35736 -12.33149 -11.82403 -11.77168 -11.62029 -11.43430 -11.23133 -11.14804 -10.83282 -10.64934 -10.53729 -10.20570 -10.13157 -10.10049 -8.96942 -7.72519 -7.61234 -7.12529 -4.06470 -3.56427 -2.71706 -0.67532 -0.30091 -0.09661 1.94912 2.62245 3.07112 3.24235 3.31094 3.70569 3.73861 3.82199 4.17164 4.46316 4.61279 4.76848 4.81948 4.86457 5.00674 5.15719 5.22362 5.43202 5.59109 5.73397 5.83964 6.06965 6.11356 6.14752 6.31160 6.39081 6.43338 6.51465 6.75577 6.87699 6.98645 10.45002 10.82790 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.011149 B = 0.004433 C = 0.003781 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2510.911031 B = 6315.220411 C = 7404.002559 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.117 4.117 2 C -0.140 4.140 3 C 0.510 3.490 4 O -0.690 6.690 5 O -0.690 6.690 6 C -0.101 4.101 7 C 0.121 3.879 8 N -1.000 6.000 9 S 2.702 3.298 10 O -0.927 6.927 11 O -0.936 6.936 12 C -0.630 4.630 13 C -0.006 4.006 14 C -0.082 4.082 15 C -0.061 4.061 16 C 0.357 3.643 17 F -0.127 7.127 18 F -0.188 7.188 19 F -0.144 7.144 20 F -0.176 7.176 21 F -0.161 7.161 22 C -0.013 4.013 23 C 0.141 3.859 24 H 0.037 0.963 25 H 0.063 0.937 26 H 0.049 0.951 27 H 0.075 0.925 28 H 0.080 0.920 29 H 0.074 0.926 30 H 0.062 0.938 31 H 0.182 0.818 32 H 0.187 0.813 33 H 0.191 0.809 34 H 0.197 0.803 35 H 0.070 0.930 36 H 0.092 0.908 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.893 -21.479 2.144 22.983 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 -0.174 4.174 2 C -0.145 4.145 3 C 0.343 3.657 4 O -0.605 6.605 5 O -0.605 6.605 6 C -0.140 4.140 7 C -0.004 4.004 8 N -0.841 5.841 9 S 2.785 3.215 10 O -0.917 6.917 11 O -0.926 6.926 12 C -0.709 4.709 13 C -0.025 4.025 14 C -0.100 4.100 15 C -0.079 4.079 16 C 0.350 3.650 17 F -0.127 7.127 18 F -0.186 7.186 19 F -0.142 7.142 20 F -0.175 7.175 21 F -0.159 7.159 22 C -0.032 4.032 23 C 0.018 3.982 24 H 0.056 0.944 25 H 0.082 0.918 26 H 0.068 0.932 27 H 0.094 0.906 28 H 0.099 0.901 29 H 0.092 0.908 30 H 0.080 0.920 31 H 0.199 0.801 32 H 0.204 0.796 33 H 0.208 0.792 34 H 0.214 0.786 35 H 0.088 0.912 36 H 0.110 0.890 Dipole moment (debyes) X Y Z Total from point charges -7.101 -21.662 1.744 22.863 hybrid contribution -1.828 0.375 -1.179 2.207 sum -8.929 -21.287 0.565 23.090 Atomic orbital electron populations 1.21486 0.94193 0.99507 1.02239 1.23153 0.96333 1.02011 0.92964 1.17774 0.79818 0.84172 0.83886 1.90645 1.68758 1.56876 1.44229 1.90661 1.46600 1.79217 1.44033 1.22428 1.02424 0.91063 0.98050 1.21886 1.01068 0.99791 0.77640 1.58643 1.87019 1.21038 1.17446 1.02279 0.72985 0.72690 0.73500 1.93666 1.73903 1.81955 1.42222 1.93617 1.75956 1.50740 1.72297 1.32459 1.29078 1.08435 1.00951 1.21642 0.94000 0.90407 0.96423 1.21672 0.94246 0.99759 0.94292 1.22209 1.05230 0.90976 0.89459 1.26708 0.82390 0.92814 0.63127 2.00000 1.96182 1.52488 1.64050 1.99920 1.97782 1.30168 1.90749 1.99924 1.98780 1.49730 1.65769 1.99920 1.86391 1.81664 1.49477 1.99922 1.74732 1.63136 1.78154 1.21521 0.89558 0.97014 0.95072 1.22195 1.03278 0.75259 0.97454 0.94379 0.91790 0.93226 0.90649 0.90105 0.90768 0.91965 0.80122 0.79617 0.79197 0.78591 0.91179 0.88983 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 882. 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 -0.12 -2.15 8.55 37.16 0.32 -1.83 16 2 C -0.14 -2.98 0.87 -153.51 -0.13 -3.11 16 3 C 0.51 15.17 6.78 36.01 0.24 15.41 16 4 O -0.69 -22.82 17.83 -20.23 -0.36 -23.18 16 5 O -0.69 -22.80 16.65 -20.23 -0.34 -23.14 16 6 C -0.10 -1.71 5.90 -24.90 -0.15 -1.85 16 7 C 0.12 1.50 6.59 -3.06 -0.02 1.48 16 8 N -1.00 -13.82 3.68 -111.42 -0.41 -14.23 16 9 S 2.70 31.88 5.93 -107.50 -0.64 31.25 16 10 O -0.93 -13.97 16.87 -57.17 -0.96 -14.93 16 11 O -0.94 -11.24 16.87 -57.17 -0.96 -12.21 16 12 C -0.63 -5.41 5.97 -39.58 -0.24 -5.64 16 13 C -0.01 -0.03 9.52 -39.58 -0.38 -0.41 16 14 C -0.08 -0.23 10.05 -39.58 -0.40 -0.62 16 15 C -0.06 -0.36 8.62 -39.58 -0.34 -0.71 16 16 C 0.36 3.79 4.82 -39.58 -0.19 3.59 16 17 F -0.13 -2.56 16.66 2.25 0.04 -2.52 16 18 F -0.19 -2.95 15.31 2.25 0.03 -2.92 16 19 F -0.14 -2.60 15.30 2.25 0.03 -2.56 16 20 F -0.18 -2.85 15.31 2.25 0.03 -2.82 16 21 F -0.16 -2.79 15.32 2.25 0.03 -2.76 16 22 C -0.01 -0.14 8.10 -39.59 -0.32 -0.46 16 23 C 0.14 2.64 5.54 -2.53 -0.01 2.63 16 24 H 0.04 0.53 7.80 -51.93 -0.40 0.12 16 25 H 0.06 1.24 8.07 -51.93 -0.42 0.82 16 26 H 0.05 0.94 8.14 -51.93 -0.42 0.52 16 27 H 0.07 1.38 8.03 -51.93 -0.42 0.96 16 28 H 0.08 1.26 8.05 -51.93 -0.42 0.84 16 29 H 0.07 0.81 8.14 -51.93 -0.42 0.39 16 30 H 0.06 0.55 8.14 -51.93 -0.42 0.12 16 31 H 0.18 0.37 7.62 -52.49 -0.40 -0.03 16 32 H 0.19 -0.31 8.06 -52.48 -0.42 -0.73 16 33 H 0.19 0.83 7.40 -52.48 -0.39 0.44 16 34 H 0.20 2.23 6.96 -52.49 -0.37 1.87 16 35 H 0.07 1.24 8.05 -51.93 -0.42 0.82 16 36 H 0.09 1.93 7.45 -51.93 -0.39 1.55 16 LS Contribution 338.95 15.07 5.11 5.11 Total: -1.00 -43.43 338.95 -5.32 -48.74 By element: Atomic # 1 Polarization: 13.00 SS G_CDS: -5.31 Total: 7.69 kcal Atomic # 6 Polarization: 10.10 SS G_CDS: -1.62 Total: 8.48 kcal Atomic # 7 Polarization: -13.82 SS G_CDS: -0.41 Total: -14.23 kcal Atomic # 8 Polarization: -70.83 SS G_CDS: -2.63 Total: -73.46 kcal Atomic # 9 Polarization: -13.75 SS G_CDS: 0.18 Total: -13.57 kcal Atomic # 16 Polarization: 31.88 SS G_CDS: -0.64 Total: 31.25 kcal Total LS contribution 5.11 Total: 5.11 kcal Total: -43.43 -5.32 -48.74 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. REAL300017191033.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 259.393 kcal (2) G-P(sol) polarization free energy of solvation -43.428 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 215.965 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.316 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.745 kcal (6) G-S(sol) free energy of system = (1) + (5) 210.648 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 47.52 seconds