Wall clock time and date at job start Thu Jan 16 2020 19:46:50 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 1.53000 * 1 3 3 H 1.09007 * 109.47339 * 2 1 4 4 N 1.46502 * 109.47278 * 120.00153 * 2 1 3 5 5 C 1.34776 * 119.99707 * 275.00198 * 4 2 1 6 6 O 1.21589 * 120.00585 * 359.97438 * 5 4 2 7 7 C 1.47514 * 119.99560 * 179.97438 * 5 4 2 8 8 N 1.31168 * 122.58190 * 0.29310 * 7 5 4 9 9 S 1.56192 * 108.94060 * 179.97438 * 8 7 5 10 10 N 1.69347 * 97.39588 * 359.97438 * 9 8 7 11 11 C 1.30920 * 106.29759 * 359.75391 * 10 9 8 12 12 O 1.35790 * 123.73668 * 179.97438 * 11 10 9 13 13 C 1.52997 * 109.47125 * 240.00512 * 2 1 3 14 14 C 1.53944 * 113.74723 * 78.31758 * 13 2 1 15 15 N 1.47580 * 86.11872 * 137.95340 * 14 13 2 16 16 C 1.34773 * 134.49376 * 155.36449 * 15 14 13 17 17 O 1.21281 * 119.99737 * 359.97438 * 16 15 14 18 18 C 1.50696 * 120.00199 * 180.02562 * 16 15 14 19 Xx 1.80999 * 109.47394 * 180.02562 * 18 16 15 20 19 F 8.86823 * 125.30709 * 258.34170 * 2 1 3 21 20 F 1.60995 * 90.00501 * 134.99429 * 19 18 16 22 21 F 1.61003 * 89.99684 * 314.99564 * 19 18 16 23 22 F 1.60998 * 90.00110 * 224.99661 * 19 18 16 24 23 F 1.61002 * 90.00075 * 44.99388 * 19 18 16 25 24 C 1.47584 * 91.01514 * 335.36302 * 15 14 13 26 25 H 1.08997 * 109.46892 * 179.97438 * 1 2 3 27 26 H 1.09004 * 109.46950 * 299.95940 * 1 2 3 28 27 H 1.08992 * 109.46915 * 59.96190 * 1 2 3 29 28 H 0.96998 * 120.00108 * 95.00151 * 4 2 1 30 29 H 1.09007 * 112.94231 * 306.58010 * 13 2 1 31 30 H 1.08993 * 113.76770 * 252.25488 * 14 13 2 32 31 H 1.09008 * 113.76381 * 23.65360 * 14 13 2 33 32 H 1.09007 * 109.46756 * 299.99106 * 18 16 15 34 33 H 1.09000 * 109.47620 * 59.98930 * 18 16 15 35 34 H 1.09008 * 113.76955 * 270.33819 * 25 15 14 36 35 H 1.08998 * 113.76869 * 138.94244 * 25 15 14 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 1 1.8934 1.0277 0.0000 4 7 2.0184 -0.6906 1.1962 5 6 2.1471 -0.0183 2.3571 6 8 1.8583 1.1616 2.4117 7 6 2.6383 -0.7139 3.5617 8 7 2.9694 -1.9831 3.5587 9 16 3.4435 -2.3866 4.9912 10 7 3.2371 -0.8737 5.7234 11 6 2.7929 -0.0710 4.7894 12 8 2.5051 1.2399 4.9958 13 6 2.0400 -0.7211 -1.2493 14 6 1.9776 0.1342 -2.5277 15 7 3.3098 -0.4177 -2.8417 16 6 4.0082 -0.6111 -3.9780 17 8 3.5279 -0.2958 -5.0461 18 6 5.3855 -1.2200 -3.9216 19 9 6.6555 -1.4624 -7.0878 20 9 7.4669 -0.7687 -5.0760 21 9 4.6490 -1.9267 -6.1184 22 9 6.5572 -2.8457 -5.2827 23 9 5.5586 0.1503 -5.9117 24 6 3.5701 -0.6729 -1.4116 25 1 -0.3633 -1.0276 -0.0005 26 1 -0.3633 0.5132 0.8904 27 1 -0.3633 0.5144 -0.8896 28 1 2.2491 -1.6318 1.1526 29 1 1.6176 -1.7192 -1.3660 30 1 1.1988 -0.1742 -3.2250 31 1 1.9803 1.2078 -2.3385 32 1 6.0370 -0.5896 -3.3162 33 1 5.3258 -2.2134 -3.4769 34 1 4.0406 0.1635 -0.8945 35 1 4.0627 -1.6258 -1.2179 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 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 REAL300033529803.mol2 36 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 19:46:50 Heat of formation + Delta-G solvation = 310.759485 kcal Electronic energy + Delta-G solvation = -32649.679546 eV Core-core repulsion = 26821.586987 eV Total energy + Delta-G solvation = -5828.092560 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 17.77 seconds Orbital eigenvalues (eV) -43.29470 -43.12481 -42.84473 -42.74986 -42.50372 -41.46561 -39.72951 -38.87649 -37.57740 -35.13754 -32.81268 -32.13823 -30.69361 -29.87024 -28.67099 -26.88525 -25.62049 -23.84830 -21.32111 -20.51084 -19.99182 -19.03462 -18.32513 -17.71373 -17.42400 -16.92825 -16.63793 -16.18754 -15.20389 -14.93037 -14.48441 -14.32362 -14.10454 -13.92026 -13.78867 -13.58706 -13.51170 -13.41811 -13.38307 -13.20687 -13.08366 -12.91924 -12.85172 -12.71998 -12.65659 -12.56829 -12.42703 -12.32724 -12.28256 -12.00314 -11.67537 -11.48400 -11.41188 -11.18006 -10.76237 -10.69006 -10.51180 -10.46457 -10.07757 -9.75852 -9.47679 -9.08928 -8.90671 -8.54842 -7.53570 -6.47071 -4.08125 -3.54773 -2.64695 1.21369 1.35002 1.43270 2.57873 2.62516 3.08498 3.13405 3.18925 3.32409 3.43540 3.74908 4.10815 4.14239 4.43191 4.50591 4.59147 4.63268 4.78676 4.87554 5.07050 5.17040 5.40798 5.50659 5.63426 5.89633 6.02015 6.13108 6.41734 6.58778 6.67738 6.74744 7.77323 8.40666 8.76073 9.33928 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.015247 B = 0.002266 C = 0.002102 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1836.045182 B =12356.133579 C =13319.804492 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.166 4.166 2 C 0.155 3.845 3 H 0.095 0.905 4 N -0.729 5.729 5 C 0.608 3.392 6 O -0.500 6.500 7 C -0.055 4.055 8 N -0.500 5.500 9 S 0.395 5.605 10 N -0.598 5.598 11 C 0.383 3.617 12 O -0.658 6.658 13 C -0.126 4.126 14 C 0.133 3.867 15 N -0.635 5.635 16 C 0.487 3.513 17 O -0.456 6.456 18 C 0.391 3.609 19 F -0.143 7.143 20 F -0.207 7.207 21 F -0.127 7.127 22 F -0.211 7.211 23 F -0.126 7.126 24 C 0.087 3.913 25 H 0.059 0.941 26 H 0.069 0.931 27 H 0.064 0.936 28 H 0.403 0.597 29 H 0.119 0.881 30 H 0.098 0.902 31 H 0.105 0.895 32 H 0.189 0.811 33 H 0.188 0.812 34 H 0.111 0.889 35 H 0.098 0.902 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.123 -7.397 -14.711 16.466 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 -0.224 4.224 2 C 0.049 3.951 3 H 0.113 0.887 4 N -0.385 5.385 5 C 0.390 3.610 6 O -0.371 6.371 7 C -0.248 4.248 8 N -0.347 5.347 9 S 0.434 5.566 10 N -0.473 5.473 11 C 0.165 3.835 12 O -0.565 6.565 13 C -0.145 4.145 14 C 0.013 3.987 15 N -0.373 5.373 16 C 0.272 3.728 17 O -0.328 6.328 18 C 0.345 3.655 19 F -0.143 7.143 20 F -0.205 7.205 21 F -0.126 7.126 22 F -0.209 7.209 23 F -0.124 7.124 24 C -0.034 4.034 25 H 0.078 0.922 26 H 0.088 0.912 27 H 0.083 0.917 28 H 0.238 0.762 29 H 0.137 0.863 30 H 0.116 0.884 31 H 0.123 0.877 32 H 0.207 0.793 33 H 0.205 0.795 34 H 0.129 0.871 35 H 0.116 0.884 Dipole moment (debyes) X Y Z Total from point charges 0.238 -7.454 -14.541 16.342 hybrid contribution 0.038 0.627 -1.482 1.609 sum 0.276 -6.827 -16.023 17.419 Atomic orbital electron populations 1.22200 0.94674 1.02482 1.03041 1.20784 0.94717 0.97233 0.82369 0.88694 1.45883 1.69596 1.14243 1.08764 1.17028 0.77162 0.85719 0.81049 1.90824 1.47914 1.14793 1.83588 1.22855 1.13022 0.89700 0.99187 1.72062 1.16247 1.17749 1.28625 1.81540 1.57549 1.23571 0.93894 1.77569 1.42267 1.00647 1.26859 1.20878 0.84840 0.93063 0.84684 1.93953 1.67651 1.06200 1.88719 1.23487 0.94725 1.01743 0.94593 1.23480 0.81815 0.99730 0.93692 1.50076 1.19674 1.62660 1.04933 1.19818 0.85837 0.81947 0.85230 1.91039 1.67301 1.47682 1.26804 1.31271 0.91753 1.09079 0.33420 1.99999 1.31274 1.85641 1.97414 1.99924 1.44200 1.98069 1.78314 1.99919 1.21041 1.95172 1.96427 1.99923 1.68509 1.71096 1.81367 1.99920 1.43652 1.71470 1.97389 1.23860 0.98725 1.03803 0.77031 0.92225 0.91163 0.91728 0.76171 0.86338 0.88361 0.87738 0.79338 0.79474 0.87095 0.88353 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 329. 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 -0.17 -1.43 9.44 37.16 0.35 -1.08 16 2 C 0.15 1.31 2.29 -67.93 -0.16 1.15 16 3 H 0.10 0.94 7.48 -51.93 -0.39 0.55 16 4 N -0.73 -9.05 4.94 -54.85 -0.27 -9.32 16 5 C 0.61 12.15 7.77 -12.48 -0.10 12.06 16 6 O -0.50 -12.01 15.38 -13.00 -0.20 -12.21 16 7 C -0.06 -1.29 6.69 -83.92 -0.56 -1.85 16 8 N -0.50 -9.83 10.83 24.02 0.26 -9.57 16 9 S 0.39 7.87 24.20 -107.50 -2.60 5.27 16 10 N -0.60 -16.02 12.18 28.50 0.35 -15.68 16 11 C 0.38 11.07 8.19 -17.49 -0.14 10.92 16 12 O -0.66 -22.53 17.64 -37.37 -0.66 -23.19 16 13 C -0.13 -0.49 3.36 -89.70 -0.30 -0.79 16 14 C 0.13 0.52 8.30 -2.98 -0.02 0.49 16 15 N -0.64 -2.42 3.61 -178.35 -0.64 -3.06 16 16 C 0.49 2.93 7.38 -10.99 -0.08 2.85 16 17 O -0.46 -5.20 13.19 5.56 0.07 -5.12 16 18 C 0.39 1.37 5.22 36.00 0.19 1.55 16 19 F -0.14 -2.57 16.66 2.25 0.04 -2.53 16 20 F -0.21 -2.69 15.88 2.25 0.04 -2.65 16 21 F -0.13 -1.81 13.71 2.25 0.03 -1.78 16 22 F -0.21 -2.70 15.87 2.25 0.04 -2.66 16 23 F -0.13 -1.82 13.71 2.25 0.03 -1.79 16 24 C 0.09 0.21 8.05 -2.97 -0.02 0.19 16 25 H 0.06 0.46 8.14 -51.93 -0.42 0.04 16 26 H 0.07 0.86 8.14 -51.93 -0.42 0.44 16 27 H 0.06 0.40 8.09 -51.93 -0.42 -0.02 16 28 H 0.40 4.24 8.09 -40.82 -0.33 3.91 16 29 H 0.12 0.33 8.14 -51.93 -0.42 -0.10 16 30 H 0.10 0.37 8.14 -51.93 -0.42 -0.05 16 31 H 0.10 0.38 8.03 -51.92 -0.42 -0.04 16 32 H 0.19 -0.22 7.65 -51.93 -0.40 -0.61 16 33 H 0.19 -0.29 7.65 -51.93 -0.40 -0.69 16 34 H 0.11 0.32 8.10 -51.92 -0.42 -0.10 16 35 H 0.10 -0.02 8.14 -51.93 -0.42 -0.45 16 LS Contribution 340.27 15.07 5.13 5.13 Total: -1.00 -46.65 340.27 -4.13 -50.78 By element: Atomic # 1 Polarization: 7.76 SS G_CDS: -4.88 Total: 2.88 kcal Atomic # 6 Polarization: 26.35 SS G_CDS: -0.85 Total: 25.50 kcal Atomic # 7 Polarization: -37.32 SS G_CDS: -0.31 Total: -37.63 kcal Atomic # 8 Polarization: -39.73 SS G_CDS: -0.79 Total: -40.52 kcal Atomic # 9 Polarization: -11.58 SS G_CDS: 0.17 Total: -11.41 kcal Atomic # 16 Polarization: 7.87 SS G_CDS: -2.60 Total: 5.27 kcal Total LS contribution 5.13 Total: 5.13 kcal Total: -46.65 -4.13 -50.78 kcal The number of atoms in the molecule is 35 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. REAL300033529803.mol2 36 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 361.541 kcal (2) G-P(sol) polarization free energy of solvation -46.650 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 314.890 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.131 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.781 kcal (6) G-S(sol) free energy of system = (1) + (5) 310.759 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.78 seconds