Wall clock time and date at job start Mon Jan 13 2020 19:51:36 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 1.53005 * 1 3 3 C 1.52997 * 109.47441 * 2 1 4 4 C 1.52999 * 109.47102 * 185.56123 * 3 2 1 5 5 H 1.09007 * 109.47168 * 54.24235 * 4 3 2 6 6 C 1.53005 * 109.46966 * 174.23984 * 4 3 2 7 7 C 1.50703 * 109.46626 * 185.25119 * 6 4 3 8 8 O 1.21914 * 120.00654 * 6.47974 * 7 6 4 9 9 O 1.21931 * 119.99492 * 186.47940 * 7 6 4 10 10 N 1.46496 * 109.47435 * 294.24252 * 4 3 2 11 11 S 1.65598 * 120.00171 * 102.22648 * 10 4 3 12 12 O 1.42107 * 106.40189 * 176.22257 * 11 10 4 13 13 O 1.42092 * 106.40398 * 309.14476 * 11 10 4 14 14 C 1.76204 * 107.21763 * 62.68651 * 11 10 4 15 15 C 1.38234 * 119.99730 * 273.25763 * 14 11 10 16 16 C 1.38230 * 119.99958 * 179.97438 * 15 14 11 17 17 C 1.38233 * 120.00045 * 359.97438 * 16 15 14 18 Xx 1.81003 * 120.00189 * 179.97438 * 17 16 15 19 18 F 9.89286 * 124.85756 * 32.27840 * 3 1 2 20 19 F 1.61004 * 90.00024 * 134.99697 * 18 17 16 21 20 F 1.60995 * 89.99926 * 315.00083 * 18 17 16 22 21 F 1.60999 * 90.00063 * 224.99671 * 18 17 16 23 22 F 1.61010 * 89.99887 * 44.99989 * 18 17 16 24 23 C 1.38232 * 120.00211 * 359.95193 * 17 16 15 25 24 C 1.38231 * 120.00079 * 92.98492 * 14 11 10 26 25 H 1.08994 * 109.47046 * 179.97438 * 1 2 3 27 26 H 1.09002 * 109.46624 * 300.00076 * 1 2 3 28 27 H 1.08995 * 109.47037 * 59.99324 * 1 2 3 29 28 H 1.08995 * 109.47037 * 120.00676 * 2 1 3 30 29 H 1.09002 * 109.46624 * 239.99924 * 2 1 3 31 30 H 1.09000 * 109.46956 * 305.56470 * 3 2 1 32 31 H 1.08998 * 109.47152 * 65.56072 * 3 2 1 33 32 H 1.08997 * 109.47331 * 305.25106 * 6 4 3 34 33 H 1.08997 * 109.47103 * 65.25436 * 6 4 3 35 34 H 0.97004 * 119.99933 * 282.22577 * 10 4 3 36 35 H 1.08001 * 119.99766 * 359.97438 * 15 14 11 37 36 H 1.07998 * 120.00355 * 179.97438 * 16 15 14 38 37 H 1.08003 * 120.00420 * 180.02562 * 24 17 16 39 38 H 1.08004 * 120.00028 * 0.20754 * 25 14 11 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 6 2.0401 1.4424 0.0000 4 6 3.5637 1.4446 -0.1398 5 1 3.8484 0.8718 -1.0225 6 6 4.0605 2.8845 -0.2841 7 6 5.5438 2.8797 -0.5506 8 8 6.1265 1.8250 -0.7362 9 8 6.1612 3.9307 -0.5806 10 7 4.1642 0.8378 1.0507 11 16 4.7259 -0.7189 0.9928 12 8 5.3202 -0.9784 2.2573 13 8 3.6730 -1.5056 0.4529 14 6 6.0326 -0.7584 -0.1886 15 6 5.7490 -0.9595 -1.5264 16 6 6.7740 -0.9899 -2.4533 17 6 8.0827 -0.8187 -2.0424 18 9 10.6192 -0.8974 -4.3352 19 9 10.0816 0.4426 -2.5732 20 9 8.7683 -2.1609 -3.9389 21 9 10.2826 -1.8058 -2.2759 22 9 8.5674 0.0876 -4.2361 23 6 8.3663 -0.6161 -0.7048 24 6 7.3409 -0.5826 0.2218 25 1 -0.3633 -1.0276 -0.0005 26 1 -0.3632 0.5139 0.8900 27 1 -0.3633 0.5139 -0.8899 28 1 1.8933 -0.5139 0.8899 29 1 1.8933 -0.5139 -0.8900 30 1 1.5977 1.9842 -0.8360 31 1 1.7604 1.9267 0.9356 32 1 3.5437 3.3657 -1.1144 33 1 3.8585 3.4325 0.6362 34 1 4.2329 1.3479 1.8729 35 1 4.7264 -1.0928 -1.8475 36 1 6.5525 -1.1474 -3.4985 37 1 9.3887 -0.4819 -0.3838 38 1 7.5624 -0.4244 1.2669 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 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 REAL300008143600.mol2 39 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 19:51:36 Heat of formation + Delta-G solvation = 190.601344 kcal Electronic energy + Delta-G solvation = -35502.444278 eV Core-core repulsion = 29674.962952 eV Total energy + Delta-G solvation = -5827.481326 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 14.87 seconds Orbital eigenvalues (eV) -43.02157 -42.89351 -42.29065 -42.17449 -41.89185 -39.69174 -38.12933 -37.22325 -36.18485 -35.84085 -33.17951 -32.28319 -31.75047 -31.42023 -29.77742 -26.61750 -23.44410 -23.13429 -22.05125 -20.80085 -19.71736 -18.29029 -17.88897 -17.33776 -16.31441 -15.76192 -15.36488 -15.16998 -14.93420 -14.53677 -14.18437 -14.09792 -13.92370 -13.84948 -13.73195 -13.42303 -13.33892 -13.11277 -13.03069 -12.78923 -12.73933 -12.68173 -12.48254 -12.42437 -12.26467 -12.17565 -12.11968 -11.93959 -11.90244 -11.74466 -11.64765 -11.51032 -11.37324 -11.12807 -10.92376 -10.89710 -10.82731 -10.55265 -10.39590 -10.34307 -9.83441 -9.58586 -9.48422 -9.24736 -7.76428 -7.67891 -7.21981 -3.64768 -3.28012 -1.91056 0.13700 0.54483 0.75926 2.77951 3.09283 3.77650 3.95825 4.06785 4.24590 4.69639 4.84628 4.92125 5.02920 5.18298 5.22957 5.25283 5.31267 5.37335 5.40817 5.48360 5.59132 5.68481 5.77572 5.87799 6.03458 6.06126 6.10352 6.12214 6.19864 6.46401 6.53857 6.63231 6.74824 6.83226 7.21891 10.39541 10.76165 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.013422 B = 0.004023 C = 0.003749 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2085.558618 B = 6958.525947 C = 7466.041270 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.151 4.151 2 C -0.128 4.128 3 C -0.136 4.136 4 C 0.177 3.823 5 H 0.084 0.916 6 C -0.198 4.198 7 C 0.495 3.505 8 O -0.696 6.696 9 O -0.699 6.699 10 N -1.082 6.082 11 S 2.704 3.296 12 O -0.963 6.963 13 O -0.948 6.948 14 C -0.621 4.621 15 C 0.047 3.953 16 C -0.127 4.127 17 C 0.430 3.570 18 F -0.036 7.036 19 F -0.105 7.105 20 F -0.211 7.211 21 F -0.264 7.264 22 F -0.199 7.199 23 C -0.122 4.122 24 C 0.061 3.939 25 H 0.050 0.950 26 H 0.048 0.952 27 H 0.049 0.951 28 H 0.072 0.928 29 H 0.068 0.932 30 H 0.071 0.929 31 H 0.064 0.936 32 H 0.070 0.930 33 H 0.064 0.936 34 H 0.417 0.583 35 H 0.178 0.822 36 H 0.178 0.822 37 H 0.178 0.822 38 H 0.180 0.820 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.496 -8.077 3.787 12.319 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 -0.208 4.208 2 C -0.166 4.166 3 C -0.176 4.176 4 C 0.070 3.930 5 H 0.102 0.898 6 C -0.239 4.239 7 C 0.331 3.669 8 O -0.613 6.613 9 O -0.614 6.614 10 N -0.843 5.843 11 S 2.790 3.210 12 O -0.954 6.954 13 O -0.938 6.938 14 C -0.704 4.704 15 C 0.029 3.971 16 C -0.145 4.145 17 C 0.424 3.576 18 F -0.036 7.036 19 F -0.104 7.104 20 F -0.209 7.209 21 F -0.262 7.262 22 F -0.196 7.196 23 C -0.141 4.141 24 C 0.043 3.957 25 H 0.069 0.931 26 H 0.067 0.933 27 H 0.068 0.932 28 H 0.091 0.909 29 H 0.087 0.913 30 H 0.089 0.911 31 H 0.083 0.917 32 H 0.089 0.911 33 H 0.083 0.917 34 H 0.252 0.748 35 H 0.195 0.805 36 H 0.195 0.805 37 H 0.195 0.805 38 H 0.197 0.803 Dipole moment (debyes) X Y Z Total from point charges -8.401 -8.881 4.014 12.867 hybrid contribution 1.283 0.980 -1.218 2.022 sum -7.119 -7.901 2.796 10.997 Atomic orbital electron populations 1.21783 0.96732 1.01143 1.01154 1.21726 0.94884 0.96168 1.03796 1.22170 0.95491 0.97464 1.02457 1.20614 0.90514 0.96167 0.85697 0.89800 1.23070 1.05098 0.93952 1.01774 1.18139 0.85788 0.86391 0.76632 1.90526 1.71514 1.37036 1.62201 1.90683 1.69302 1.38484 1.62965 1.55115 1.74709 1.33785 1.20641 1.01754 0.73246 0.73145 0.72874 1.93585 1.78346 1.84296 1.39133 1.93638 1.51898 1.67800 1.80450 1.31317 1.15669 1.10486 1.12897 1.20832 0.97389 0.90377 0.88532 1.21650 0.85365 1.03047 1.04487 1.26964 0.60533 1.03179 0.66974 1.99963 1.38714 1.80384 1.84560 1.99951 1.70748 1.74508 1.65197 1.99913 1.49446 1.80727 1.90844 1.99923 1.95977 1.37821 1.92437 1.99927 1.63925 1.96851 1.58923 1.21721 1.04229 1.02381 0.85731 1.20818 0.87546 0.88729 0.98628 0.93054 0.93277 0.93193 0.90917 0.91327 0.91087 0.91691 0.91139 0.91705 0.74819 0.80530 0.80496 0.80510 0.80306 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 276. 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 -1.52 9.91 37.16 0.37 -1.15 16 2 C -0.13 -1.51 4.37 -26.73 -0.12 -1.63 16 3 C -0.14 -1.65 4.88 -26.73 -0.13 -1.79 16 4 C 0.18 2.63 1.83 -67.93 -0.12 2.51 16 5 H 0.08 1.24 6.43 -51.92 -0.33 0.91 16 6 C -0.20 -3.77 5.43 -27.88 -0.15 -3.92 16 7 C 0.49 12.83 7.87 36.01 0.28 13.11 16 8 O -0.70 -17.00 12.16 -20.22 -0.25 -17.25 16 9 O -0.70 -22.15 18.00 -20.24 -0.36 -22.51 16 10 N -1.08 -15.07 4.38 -4.89 -0.02 -15.09 16 11 S 2.70 36.64 5.55 -107.50 -0.60 36.05 16 12 O -0.96 -14.54 17.21 -57.17 -0.98 -15.52 16 13 O -0.95 -12.84 13.29 -57.17 -0.76 -13.60 16 14 C -0.62 -8.84 3.68 -39.59 -0.15 -8.98 16 15 C 0.05 0.63 7.95 -39.59 -0.31 0.31 16 16 C -0.13 -1.88 8.62 -39.59 -0.34 -2.22 16 17 C 0.43 7.40 4.82 -39.59 -0.19 7.21 16 18 F -0.04 -0.79 16.66 2.25 0.04 -0.76 16 19 F -0.10 -2.27 15.31 2.25 0.03 -2.23 16 20 F -0.21 -4.29 15.31 2.25 0.03 -4.25 16 21 F -0.26 -5.45 15.31 2.25 0.03 -5.42 16 22 F -0.20 -4.36 15.32 2.25 0.03 -4.32 16 23 C -0.12 -1.88 8.62 -39.58 -0.34 -2.22 16 24 C 0.06 0.87 8.56 -39.58 -0.34 0.54 16 25 H 0.05 0.49 8.14 -51.93 -0.42 0.07 16 26 H 0.05 0.46 8.14 -51.93 -0.42 0.04 16 27 H 0.05 0.47 8.14 -51.93 -0.42 0.04 16 28 H 0.07 0.91 6.04 -51.93 -0.31 0.59 16 29 H 0.07 0.82 7.71 -51.93 -0.40 0.41 16 30 H 0.07 0.81 8.14 -51.93 -0.42 0.39 16 31 H 0.06 0.74 8.14 -51.93 -0.42 0.32 16 32 H 0.07 1.29 8.14 -51.93 -0.42 0.87 16 33 H 0.06 1.18 8.14 -51.93 -0.42 0.76 16 34 H 0.42 5.25 8.91 -34.47 -0.31 4.95 16 35 H 0.18 1.74 7.48 -52.49 -0.39 1.35 16 36 H 0.18 2.30 7.40 -52.49 -0.39 1.92 16 37 H 0.18 2.43 7.40 -52.48 -0.39 2.04 16 38 H 0.18 2.09 7.55 -52.48 -0.40 1.69 16 LS Contribution 340.97 15.07 5.14 5.14 Total: -1.00 -36.58 340.97 -5.08 -41.66 By element: Atomic # 1 Polarization: 22.22 SS G_CDS: -5.88 Total: 16.34 kcal Atomic # 6 Polarization: 3.31 SS G_CDS: -1.54 Total: 1.77 kcal Atomic # 7 Polarization: -15.07 SS G_CDS: -0.02 Total: -15.09 kcal Atomic # 8 Polarization: -66.53 SS G_CDS: -2.35 Total: -68.88 kcal Atomic # 9 Polarization: -17.16 SS G_CDS: 0.18 Total: -16.98 kcal Atomic # 16 Polarization: 36.64 SS G_CDS: -0.60 Total: 36.05 kcal Total LS contribution 5.14 Total: 5.14 kcal Total: -36.58 -5.08 -41.66 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. REAL300008143600.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 232.260 kcal (2) G-P(sol) polarization free energy of solvation -36.576 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 195.684 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.083 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -41.659 kcal (6) G-S(sol) free energy of system = (1) + (5) 190.601 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.87 seconds