Wall clock time and date at job start Wed Jan 15 2020 11:54:31 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 O 2 2 C 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 C 1.53004 * 109.47217 * 359.97438 * 4 2 1 6 6 C 1.52994 * 109.47363 * 180.02562 * 5 4 2 7 7 C 1.53003 * 109.46837 * 180.02562 * 6 5 4 8 8 C 1.53003 * 109.47020 * 180.02562 * 7 6 5 9 9 N 1.46499 * 109.47354 * 179.97438 * 8 7 6 10 10 S 1.65601 * 120.00018 * 164.99746 * 9 8 7 11 11 O 1.42098 * 106.39873 * 178.54236 * 10 9 8 12 12 O 1.42097 * 106.40168 * 311.46663 * 10 9 8 13 13 C 1.76202 * 107.21668 * 65.00360 * 10 9 8 14 14 C 1.38236 * 120.00221 * 270.27516 * 13 10 9 15 15 C 1.38233 * 119.99868 * 180.02562 * 14 13 10 16 16 C 1.38230 * 120.00126 * 359.97438 * 15 14 13 17 Xx 1.81006 * 119.99786 * 179.97438 * 16 15 14 18 17 F 9.79252 * 135.05058 * 50.40734 * 7 1 2 19 18 F 1.60998 * 90.00079 * 134.99836 * 17 16 15 20 19 F 1.61005 * 89.99667 * 314.99851 * 17 16 15 21 20 F 1.61002 * 89.99856 * 224.99708 * 17 16 15 22 21 F 1.61002 * 90.00144 * 44.99708 * 17 16 15 23 22 C 1.38229 * 120.00103 * 359.95471 * 16 15 14 24 23 C 1.38233 * 120.00083 * 359.86383 * 23 16 15 25 24 H 1.08996 * 109.48014 * 119.99946 * 4 2 1 26 25 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 27 26 H 1.09004 * 109.46841 * 300.00796 * 5 4 2 28 27 H 1.09008 * 109.46635 * 60.00100 * 5 4 2 29 28 H 1.08998 * 109.46965 * 299.99911 * 6 5 4 30 29 H 1.08994 * 109.47339 * 60.00450 * 6 5 4 31 30 H 1.08998 * 109.46943 * 299.99523 * 7 6 5 32 31 H 1.08994 * 109.47547 * 60.00230 * 7 6 5 33 32 H 1.08996 * 109.47187 * 300.00266 * 8 7 6 34 33 H 1.09008 * 109.46785 * 59.99615 * 8 7 6 35 34 H 0.97004 * 119.99620 * 345.00243 * 9 8 7 36 35 H 1.08001 * 119.99550 * 359.96978 * 14 13 10 37 36 H 1.08008 * 119.99776 * 179.97438 * 15 14 13 38 37 H 1.08004 * 120.00023 * 180.02562 * 23 16 15 39 38 H 1.08002 * 120.00095 * 180.02562 * 24 23 16 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 6 0.9787 -2.4680 0.0123 6 6 1.7437 -3.7929 0.0191 7 6 0.7495 -4.9559 0.0246 8 6 1.5145 -6.2809 0.0321 9 7 0.5626 -7.3944 0.0380 10 16 1.0777 -8.9259 -0.3247 11 8 -0.0579 -9.7710 -0.2004 12 8 1.8411 -8.8203 -1.5185 13 6 2.2009 -9.4122 0.9428 14 6 3.5504 -9.1426 0.8113 15 6 4.4316 -9.5246 1.8055 16 6 3.9634 -10.1758 2.9313 17 9 6.1454 -11.1226 5.3864 18 9 4.1042 -10.1112 5.3488 19 9 6.1307 -11.2419 3.1165 20 9 4.4021 -12.1167 4.3128 21 9 5.8328 -9.2364 4.1526 22 6 2.6138 -10.4441 3.0635 23 6 1.7321 -10.0588 2.0711 24 1 2.5995 -1.3670 -0.8835 25 1 2.5994 -1.3585 0.8964 26 1 0.3523 -2.4058 0.9022 27 1 0.3517 -2.4146 -0.8779 28 1 2.3703 -3.8552 -0.8706 29 1 2.3704 -3.8460 0.9094 30 1 0.1226 -4.8937 0.9141 31 1 0.1232 -4.9027 -0.8658 32 1 2.1418 -6.3433 -0.8571 33 1 2.1407 -6.3338 0.9229 34 1 -0.3694 -7.2346 0.2542 35 1 3.9162 -8.6342 -0.0686 36 1 5.4860 -9.3143 1.7025 37 1 2.2480 -10.9526 3.9433 38 1 0.6776 -10.2681 2.1745 RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300010802150.mol2 39 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 11:54:31 Heat of formation + Delta-G solvation = 181.447383 kcal Electronic energy + Delta-G solvation = -32340.785366 eV Core-core repulsion = 26512.907094 eV Total energy + Delta-G solvation = -5827.878272 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 45.45 seconds Orbital eigenvalues (eV) -43.44265 -43.31773 -43.20796 -43.14464 -42.92559 -40.91279 -38.11496 -37.40610 -36.76054 -36.66478 -34.14577 -32.90810 -32.60925 -32.12785 -30.17847 -25.87141 -24.53058 -24.24174 -22.35585 -20.94425 -20.34770 -19.17746 -18.14089 -17.43897 -17.33976 -16.55158 -16.40673 -16.14877 -15.74569 -15.32812 -15.14681 -15.05812 -14.42098 -14.23253 -14.00210 -13.83767 -13.71905 -13.60475 -13.55977 -13.42159 -13.22244 -13.21263 -13.16371 -13.11661 -13.08528 -12.91753 -12.88027 -12.81173 -12.69489 -12.65368 -12.35121 -12.18654 -11.78039 -11.75671 -11.46216 -11.15622 -10.96921 -10.80176 -10.77737 -10.70059 -10.46845 -10.32359 -10.14617 -9.85890 -7.58042 -7.47392 -6.98401 -4.38687 -3.87708 -3.05577 -1.09677 -0.49782 -0.47867 1.60691 2.19645 2.76478 2.86733 2.96995 3.10040 3.52017 3.85332 4.02965 4.06883 4.31227 4.37220 4.38712 4.62474 4.69910 4.82518 4.89073 5.06193 5.32897 5.48766 5.54651 5.69393 5.95587 6.00551 6.16997 6.28523 6.49484 6.49673 6.63077 7.04884 7.15211 7.18471 10.62053 10.99608 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.009970 B = 0.002347 C = 0.002017 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2807.618388 B =11925.403528 C =13881.562859 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.700 6.700 2 C 0.487 3.513 3 O -0.708 6.708 4 C -0.185 4.185 5 C -0.093 4.093 6 C -0.121 4.121 7 C -0.126 4.126 8 C 0.107 3.893 9 N -1.107 6.107 10 S 2.700 3.300 11 O -0.941 6.941 12 O -0.934 6.934 13 C -0.676 4.676 14 C 0.036 3.964 15 C -0.129 4.129 16 C 0.424 3.576 17 F -0.120 7.120 18 F -0.168 7.168 19 F -0.171 7.171 20 F -0.172 7.172 21 F -0.165 7.165 22 C -0.130 4.130 23 C 0.038 3.962 24 H 0.056 0.944 25 H 0.055 0.945 26 H 0.059 0.941 27 H 0.060 0.940 28 H 0.061 0.939 29 H 0.059 0.941 30 H 0.072 0.928 31 H 0.075 0.925 32 H 0.086 0.914 33 H 0.067 0.933 34 H 0.426 0.574 35 H 0.195 0.805 36 H 0.195 0.805 37 H 0.195 0.805 38 H 0.194 0.806 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.042 -31.657 1.622 31.764 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 -0.617 6.617 2 C 0.323 3.677 3 O -0.626 6.626 4 C -0.224 4.224 5 C -0.131 4.131 6 C -0.159 4.159 7 C -0.165 4.165 8 C -0.018 4.018 9 N -0.870 5.870 10 S 2.783 3.217 11 O -0.931 6.931 12 O -0.923 6.923 13 C -0.757 4.757 14 C 0.017 3.983 15 C -0.147 4.147 16 C 0.418 3.582 17 F -0.120 7.120 18 F -0.166 7.166 19 F -0.169 7.169 20 F -0.170 7.170 21 F -0.163 7.163 22 C -0.148 4.148 23 C 0.020 3.980 24 H 0.074 0.926 25 H 0.074 0.926 26 H 0.078 0.922 27 H 0.079 0.921 28 H 0.080 0.920 29 H 0.078 0.922 30 H 0.091 0.909 31 H 0.093 0.907 32 H 0.104 0.896 33 H 0.086 0.914 34 H 0.262 0.738 35 H 0.212 0.788 36 H 0.212 0.788 37 H 0.212 0.788 38 H 0.211 0.789 Dipole moment (debyes) X Y Z Total from point charges 1.811 -31.852 0.884 31.916 hybrid contribution 1.334 -0.626 1.988 2.475 sum 3.145 -32.479 2.872 32.757 Atomic orbital electron populations 1.90591 1.18107 1.90730 1.62249 1.18348 0.86442 0.86592 0.76302 1.90615 1.74207 1.34960 1.62771 1.22578 0.99470 0.99915 1.00478 1.21209 0.97828 0.91569 1.02518 1.21676 0.97832 0.94603 1.01809 1.21813 0.99071 0.92043 1.03560 1.21623 0.91387 0.86481 1.02351 1.55483 1.19895 1.23528 1.88127 1.02245 0.73312 0.72696 0.73488 1.93656 1.48023 1.65177 1.86270 1.93665 1.72482 1.85889 1.40309 1.32100 1.12116 1.12699 1.18792 1.21340 0.88774 0.92525 0.95622 1.22102 1.06345 0.98190 0.88035 1.27098 0.70114 0.96526 0.64505 2.00000 1.99263 1.34579 1.78191 1.99923 1.82467 1.52821 1.81404 1.99921 1.93955 1.66629 1.56444 1.99921 1.95119 1.38382 1.83599 1.99923 1.97524 1.20933 1.97962 1.22086 0.86234 1.02771 1.03720 1.21271 1.00131 0.89866 0.86732 0.92574 0.92640 0.92217 0.92122 0.91992 0.92180 0.90933 0.90656 0.89594 0.91431 0.73770 0.78782 0.78756 0.78850 0.78877 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 824. 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 -0.70 -24.73 16.88 -20.23 -0.34 -25.07 16 2 C 0.49 16.08 8.05 36.00 0.29 16.37 16 3 O -0.71 -26.04 18.00 -20.23 -0.36 -26.41 16 4 C -0.18 -4.47 5.78 -27.88 -0.16 -4.63 16 5 C -0.09 -1.80 4.50 -26.73 -0.12 -1.92 16 6 C -0.12 -1.50 5.21 -26.73 -0.14 -1.64 16 7 C -0.13 -1.08 5.36 -26.73 -0.14 -1.22 16 8 C 0.11 0.55 6.22 -4.04 -0.03 0.52 16 9 N -1.11 -4.04 6.00 -10.61 -0.06 -4.10 16 10 S 2.70 10.95 5.74 -107.50 -0.62 10.34 16 11 O -0.94 -5.97 17.28 -57.17 -0.99 -6.96 16 12 O -0.93 -6.50 16.76 -57.17 -0.96 -7.46 16 13 C -0.68 -1.45 5.95 -39.58 -0.24 -1.69 16 14 C 0.04 0.06 9.52 -39.58 -0.38 -0.32 16 15 C -0.13 -0.43 8.62 -39.59 -0.34 -0.77 16 16 C 0.42 2.51 4.82 -39.59 -0.19 2.32 16 17 F -0.12 -1.97 16.65 2.25 0.04 -1.93 16 18 F -0.17 -2.12 15.32 2.25 0.03 -2.08 16 19 F -0.17 -2.14 15.30 2.25 0.03 -2.11 16 20 F -0.17 -2.13 15.31 2.25 0.03 -2.09 16 21 F -0.17 -2.12 15.31 2.25 0.03 -2.08 16 22 C -0.13 -0.40 8.62 -39.59 -0.34 -0.74 16 23 C 0.04 0.05 9.52 -39.58 -0.38 -0.33 16 24 H 0.06 1.27 8.14 -51.93 -0.42 0.84 16 25 H 0.05 1.25 8.14 -51.93 -0.42 0.83 16 26 H 0.06 1.21 8.10 -51.93 -0.42 0.79 16 27 H 0.06 1.23 8.10 -51.92 -0.42 0.81 16 28 H 0.06 0.72 8.14 -51.93 -0.42 0.30 16 29 H 0.06 0.68 8.14 -51.93 -0.42 0.26 16 30 H 0.07 0.60 8.14 -51.93 -0.42 0.17 16 31 H 0.07 0.67 8.14 -51.93 -0.42 0.25 16 32 H 0.09 0.40 7.75 -51.93 -0.40 0.00 16 33 H 0.07 0.22 8.14 -51.92 -0.42 -0.21 16 34 H 0.43 1.05 8.65 -34.48 -0.30 0.75 16 35 H 0.20 -0.14 7.62 -52.49 -0.40 -0.54 16 36 H 0.20 0.47 7.40 -52.48 -0.39 0.08 16 37 H 0.19 0.38 7.40 -52.48 -0.39 0.00 16 38 H 0.19 -0.26 7.62 -52.49 -0.40 -0.66 16 LS Contribution 360.36 15.07 5.43 5.43 Total: -1.00 -48.93 360.36 -5.97 -54.89 By element: Atomic # 1 Polarization: 9.76 SS G_CDS: -6.08 Total: 3.68 kcal Atomic # 6 Polarization: 8.11 SS G_CDS: -2.16 Total: 5.95 kcal Atomic # 7 Polarization: -4.04 SS G_CDS: -0.06 Total: -4.10 kcal Atomic # 8 Polarization: -63.24 SS G_CDS: -2.65 Total: -65.89 kcal Atomic # 9 Polarization: -10.47 SS G_CDS: 0.18 Total: -10.30 kcal Atomic # 16 Polarization: 10.95 SS G_CDS: -0.62 Total: 10.34 kcal Total LS contribution 5.43 Total: 5.43 kcal Total: -48.93 -5.97 -54.89 kcal The number of atoms in the molecule is 38 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. REAL300010802150.mol2 39 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 236.342 kcal (2) G-P(sol) polarization free energy of solvation -48.928 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 187.414 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.966 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.894 kcal (6) G-S(sol) free energy of system = (1) + (5) 181.447 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 45.45 seconds