Wall clock time and date at job start Mon Jan 13 2020 21:09:31 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 N 1.46500 * 109.47249 * 2 1 4 4 S 1.65602 * 119.99544 * 264.99858 * 3 2 1 5 5 O 1.42106 * 106.39936 * 178.53986 * 4 3 2 6 6 O 1.42099 * 106.40428 * 311.45917 * 4 3 2 7 7 C 1.76197 * 107.21944 * 64.99933 * 4 3 2 8 8 C 1.38232 * 120.00227 * 270.27174 * 7 4 3 9 9 C 1.38240 * 120.00021 * 180.02562 * 8 7 4 10 10 C 1.38230 * 120.00050 * 359.97438 * 9 8 7 11 Xx 1.81000 * 119.99792 * 179.97438 * 10 9 8 12 11 F 8.57701 * 47.32948 * 296.24350 * 2 1 3 13 12 F 1.61010 * 89.99812 * 135.00269 * 11 10 9 14 13 F 1.60993 * 90.00248 * 315.00350 * 11 10 9 15 14 F 1.60993 * 90.00168 * 225.00139 * 11 10 9 16 15 F 1.61002 * 89.99960 * 45.00500 * 11 10 9 17 16 C 1.38231 * 119.99953 * 359.95902 * 10 9 8 18 17 C 1.38234 * 120.00432 * 359.85632 * 17 10 9 19 18 C 1.50699 * 109.46866 * 119.99697 * 2 1 3 20 19 O 1.21923 * 119.99935 * 89.99789 * 19 2 1 21 20 O 1.21931 * 120.00170 * 269.99915 * 19 2 1 22 21 H 1.09001 * 109.47002 * 60.00085 * 1 2 3 23 22 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 24 23 H 1.09000 * 109.47050 * 300.00351 * 1 2 3 25 24 H 1.09000 * 109.47050 * 239.99649 * 2 1 3 26 25 H 0.97001 * 120.00272 * 84.99719 * 3 2 1 27 26 H 1.07997 * 119.99807 * 359.97438 * 8 7 4 28 27 H 1.08006 * 119.99516 * 179.97438 * 9 8 7 29 28 H 1.08006 * 120.00085 * 180.02562 * 17 10 9 30 29 H 1.07998 * 120.00441 * 179.97438 * 18 17 10 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 7 2.0184 1.3812 0.0000 4 16 2.4123 2.1201 -1.4288 5 8 2.8125 3.4432 -1.0992 6 8 3.2437 1.2098 -2.1354 7 6 0.9276 2.2682 -2.3660 8 6 0.5489 1.2542 -3.2257 9 6 -0.6157 1.3707 -3.9614 10 6 -1.4017 2.5009 -3.8370 11 9 -4.2833 2.7886 -5.6563 12 9 -3.7023 3.1755 -3.4903 13 9 -2.1499 2.1319 -6.1112 14 9 -2.5377 4.1707 -5.1747 15 9 -3.3146 1.1367 -4.4268 16 6 -1.0236 3.5144 -2.9763 17 6 0.1389 3.3963 -2.2377 18 6 2.0323 -0.7103 1.2305 19 8 2.2355 -1.9122 1.2004 20 8 2.2355 -0.0832 2.2563 21 1 -0.3633 0.5138 -0.8900 22 1 -0.3633 -1.0276 0.0005 23 1 -0.3633 0.5139 0.8900 24 1 1.8934 -0.5139 -0.8900 25 1 2.1111 1.8629 0.8368 26 1 1.1632 0.3713 -3.3232 27 1 -0.9114 0.5785 -4.6334 28 1 -1.6379 4.3973 -2.8787 29 1 0.4345 4.1882 -1.5655 RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300007635377.mol2 30 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 21:09:31 Heat of formation + Delta-G solvation = 202.710912 kcal Electronic energy + Delta-G solvation = -28022.019565 eV Core-core repulsion = 22661.676206 eV Total energy + Delta-G solvation = -5360.343359 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 322.036 amu Computer time = 15.28 seconds Orbital eigenvalues (eV) -43.53188 -43.49102 -42.86467 -42.66311 -42.53270 -40.43169 -37.89524 -37.32268 -35.98290 -34.60910 -32.50227 -32.42848 -32.07685 -29.35065 -24.04214 -23.74754 -23.28505 -19.89482 -18.71913 -18.53606 -17.27987 -16.73211 -15.94069 -15.69823 -15.49711 -14.87541 -14.72066 -14.61063 -14.31337 -14.11609 -13.92489 -13.71355 -13.57946 -13.37343 -13.30767 -13.02130 -12.87059 -12.74983 -12.62545 -12.56453 -12.46742 -12.33366 -12.21074 -12.15488 -12.09966 -11.83131 -11.74734 -11.53512 -11.43146 -11.12156 -11.09645 -10.53025 -10.32198 -10.03527 -9.46335 -7.94149 -7.80190 -7.30990 -4.18056 -3.82924 -2.55817 -0.56628 -0.01011 0.20632 2.11560 2.95908 3.25584 3.45414 3.55950 3.64390 4.02523 4.45758 4.49392 4.52441 4.80671 4.83510 5.03292 5.11461 5.35212 5.41280 5.71467 5.80374 6.07138 6.40822 6.55024 6.58820 7.36608 10.24589 10.60728 Molecular weight = 322.04amu Principal moments of inertia in cm(-1) A = 0.019636 B = 0.004392 C = 0.004028 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1425.582226 B = 6373.607888 C = 6949.517163 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.154 4.154 2 C 0.069 3.931 3 N -1.074 6.074 4 S 2.689 3.311 5 O -0.952 6.952 6 O -0.940 6.940 7 C -0.669 4.669 8 C 0.034 3.966 9 C -0.130 4.130 10 C 0.409 3.591 11 F -0.011 7.011 12 F -0.120 7.120 13 F -0.183 7.183 14 F -0.240 7.240 15 F -0.218 7.218 16 C -0.131 4.131 17 C 0.035 3.965 18 C 0.502 3.498 19 O -0.684 6.684 20 O -0.683 6.683 21 H 0.038 0.962 22 H 0.071 0.929 23 H 0.064 0.936 24 H 0.089 0.911 25 H 0.428 0.572 26 H 0.192 0.808 27 H 0.188 0.812 28 H 0.186 0.814 29 H 0.192 0.808 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.985 9.880 -11.193 16.085 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 -0.213 4.213 2 C -0.041 4.041 3 N -0.841 5.841 4 S 2.771 3.229 5 O -0.942 6.942 6 O -0.930 6.930 7 C -0.748 4.748 8 C 0.016 3.984 9 C -0.148 4.148 10 C 0.402 3.598 11 F -0.011 7.011 12 F -0.119 7.119 13 F -0.181 7.181 14 F -0.238 7.238 15 F -0.215 7.215 16 C -0.149 4.149 17 C 0.017 3.983 18 C 0.334 3.666 19 O -0.598 6.598 20 O -0.598 6.598 21 H 0.057 0.943 22 H 0.090 0.910 23 H 0.083 0.917 24 H 0.107 0.893 25 H 0.267 0.733 26 H 0.209 0.791 27 H 0.205 0.795 28 H 0.203 0.797 29 H 0.209 0.791 Dipole moment (debyes) X Y Z Total from point charges -5.078 9.848 -11.295 15.823 hybrid contribution -2.213 0.438 -0.974 2.457 sum -7.291 10.286 -12.269 17.592 Atomic orbital electron populations 1.22082 0.95411 1.02770 1.01065 1.22479 0.94540 0.80589 1.06479 1.55139 1.82983 1.23252 1.22689 1.02581 0.73323 0.73602 0.73428 1.93602 1.79954 1.37330 1.83323 1.93637 1.61404 1.64403 1.73524 1.32284 1.26212 1.01394 1.14940 1.21355 0.90279 0.98359 0.88404 1.21979 0.91571 0.98280 1.02983 1.27131 0.56185 0.95706 0.80808 1.99967 1.05997 1.95120 1.99976 1.99955 1.93290 1.22651 1.96020 1.99916 1.25682 1.95680 1.96848 1.99926 1.77839 1.76621 1.69368 1.99928 1.96066 1.36844 1.88613 1.21991 0.97492 1.00810 0.94626 1.21260 0.86803 0.96519 0.93735 1.18004 0.77627 0.85949 0.84977 1.90704 1.62649 1.18859 1.87628 1.90644 1.62757 1.71874 1.34507 0.94262 0.90975 0.91684 0.89304 0.73270 0.79066 0.79464 0.79696 0.79098 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 495. 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 -2.49 9.50 37.16 0.35 -2.13 15 2 C 0.07 1.37 3.38 -69.08 -0.23 1.13 15 3 N -1.07 -17.65 5.44 -5.88 -0.03 -17.68 15 4 S 2.69 35.20 5.72 -107.50 -0.61 34.58 15 5 O -0.95 -13.42 17.28 -57.17 -0.99 -14.41 15 6 O -0.94 -14.86 16.63 -57.17 -0.95 -15.81 15 7 C -0.67 -6.21 5.07 -39.58 -0.20 -6.41 15 8 C 0.03 0.28 8.56 -39.58 -0.34 -0.05 15 9 C -0.13 -1.11 8.62 -39.58 -0.34 -1.45 15 10 C 0.41 4.21 4.82 -39.59 -0.19 4.02 15 11 F -0.01 -0.18 16.66 2.25 0.04 -0.14 15 12 F -0.12 -1.73 15.31 2.25 0.03 -1.70 15 13 F -0.18 -2.80 15.32 2.25 0.03 -2.77 15 14 F -0.24 -3.67 15.32 2.25 0.03 -3.63 15 15 F -0.22 -3.37 15.31 2.25 0.03 -3.34 15 16 C -0.13 -1.03 8.62 -39.59 -0.34 -1.37 15 17 C 0.04 0.25 9.52 -39.58 -0.38 -0.12 15 18 C 0.50 14.34 7.23 36.01 0.26 14.60 15 19 O -0.68 -22.20 18.00 -20.23 -0.36 -22.57 15 20 O -0.68 -21.23 17.09 -20.23 -0.35 -21.58 15 21 H 0.04 0.46 6.15 -51.93 -0.32 0.14 15 22 H 0.07 1.19 8.14 -51.93 -0.42 0.77 15 23 H 0.06 1.07 8.14 -51.93 -0.42 0.65 15 24 H 0.09 1.64 7.50 -51.93 -0.39 1.25 15 25 H 0.43 7.15 8.15 -34.47 -0.28 6.87 15 26 H 0.19 1.27 7.62 -52.49 -0.40 0.87 15 27 H 0.19 1.37 7.40 -52.48 -0.39 0.98 15 28 H 0.19 1.15 7.40 -52.48 -0.39 0.76 15 29 H 0.19 0.89 7.61 -52.49 -0.40 0.49 15 LS Contribution 291.50 15.07 4.39 4.39 Total: -1.00 -40.11 291.50 -3.55 -43.66 By element: Atomic # 1 Polarization: 16.19 SS G_CDS: -3.41 Total: 12.78 kcal Atomic # 6 Polarization: 9.63 SS G_CDS: -1.41 Total: 8.22 kcal Atomic # 7 Polarization: -17.65 SS G_CDS: -0.03 Total: -17.68 kcal Atomic # 8 Polarization: -71.72 SS G_CDS: -2.65 Total: -74.36 kcal Atomic # 9 Polarization: -11.76 SS G_CDS: 0.18 Total: -11.58 kcal Atomic # 16 Polarization: 35.20 SS G_CDS: -0.61 Total: 34.58 kcal Total LS contribution 4.39 Total: 4.39 kcal Total: -40.11 -3.55 -43.66 kcal The number of atoms in the molecule is 29 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 **** 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. REAL300007635377.mol2 30 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 246.366 kcal (2) G-P(sol) polarization free energy of solvation -40.107 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 206.259 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.548 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.656 kcal (6) G-S(sol) free energy of system = (1) + (5) 202.711 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.28 seconds