Wall clock time and date at job start Mon Jan 13 2020 20:46:40 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.53002 * 1 3 3 C 1.53001 * 109.47018 * 2 1 4 4 C 1.52994 * 109.47395 * 120.00345 * 2 1 3 5 5 C 1.53009 * 109.46921 * 299.99997 * 4 2 1 6 6 C 1.50699 * 109.47152 * 180.02562 * 5 4 2 7 7 O 1.21930 * 119.99899 * 359.97438 * 6 5 4 8 8 O 1.21915 * 119.99966 * 180.02562 * 6 5 4 9 9 N 1.46508 * 109.46824 * 240.00116 * 2 1 3 10 10 S 1.65603 * 120.00100 * 61.67736 * 9 2 1 11 11 O 1.42094 * 106.39896 * 182.87633 * 10 9 2 12 12 O 1.42098 * 106.40062 * 315.80027 * 10 9 2 13 13 C 1.76198 * 107.21636 * 69.33613 * 10 9 2 14 14 C 1.38218 * 120.00201 * 254.21299 * 13 10 9 15 15 C 1.38252 * 120.00218 * 180.02562 * 14 13 10 16 16 C 1.38218 * 120.00103 * 359.97438 * 15 14 13 17 17 C 1.38262 * 119.99781 * 359.97438 * 16 15 14 18 Xx 1.81000 * 119.99829 * 179.97438 * 17 16 15 19 18 F 7.90548 * 144.61567 * 303.19615 * 2 1 3 20 19 F 1.61003 * 90.00096 * 315.00129 * 18 17 16 21 20 F 1.61003 * 89.99904 * 135.00129 * 18 17 16 22 21 F 1.60994 * 90.00038 * 45.00324 * 18 17 16 23 22 F 1.61007 * 89.99805 * 225.00161 * 18 17 16 24 23 C 1.38217 * 120.00057 * 359.81862 * 17 16 15 25 24 H 1.09000 * 109.47102 * 51.70354 * 1 2 3 26 25 H 1.08998 * 109.47128 * 171.69923 * 1 2 3 27 26 H 1.08997 * 109.47122 * 291.69896 * 1 2 3 28 27 H 1.08999 * 109.46838 * 75.05393 * 3 2 1 29 28 H 1.08998 * 109.46973 * 195.05546 * 3 2 1 30 29 H 1.08997 * 109.47289 * 315.05427 * 3 2 1 31 30 H 1.09003 * 109.47484 * 59.99354 * 4 2 1 32 31 H 1.08993 * 109.47663 * 179.97438 * 4 2 1 33 32 H 1.08994 * 109.47049 * 299.99979 * 5 4 2 34 33 H 1.08998 * 109.46644 * 59.99900 * 5 4 2 35 34 H 0.96999 * 119.99798 * 241.67647 * 9 2 1 36 35 H 1.07998 * 119.99850 * 359.97438 * 14 13 10 37 36 H 1.07995 * 120.00184 * 179.97438 * 15 14 13 38 37 H 1.07997 * 120.00261 * 179.97438 * 16 15 14 39 38 H 1.07996 * 119.99614 * 179.97438 * 24 17 16 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 2.0400 1.4425 0.0000 4 6 2.0401 -0.7213 1.2491 5 6 1.5301 0.0000 2.4985 6 6 2.0329 -0.7101 3.7289 7 8 2.7339 -1.7015 3.6170 8 8 1.7381 -0.2938 4.8362 9 7 2.0183 -0.6906 -1.1963 10 16 1.6528 -0.1010 -2.7000 11 8 2.2049 -1.0172 -3.6353 12 8 0.2748 0.2448 -2.6713 13 6 2.5404 1.4081 -2.8984 14 6 1.8730 2.6165 -2.8301 15 6 2.5694 3.8006 -2.9863 16 6 3.9331 3.7760 -3.2102 17 6 4.6009 2.5672 -3.2774 18 9 7.9753 2.5063 -3.8307 19 9 6.2147 3.6325 -4.7365 20 9 6.5585 1.4374 -2.4059 21 9 6.5855 3.7125 -2.4914 22 9 6.1876 1.3574 -4.6510 23 6 3.9054 1.3836 -3.1170 24 1 -0.3633 0.6369 -0.8065 25 1 -0.3633 -1.0169 -0.1484 26 1 -0.3633 0.3799 0.9548 27 1 1.9112 1.8734 0.9929 28 1 3.0967 1.4543 -0.2669 29 1 1.4754 2.0275 -0.7260 30 1 1.6767 -1.7490 1.2492 31 1 3.1300 -0.7217 1.2489 32 1 1.8934 1.0276 2.4985 33 1 0.4401 -0.0001 2.4984 34 1 2.5557 -1.4933 -1.1075 35 1 0.8074 2.6358 -2.6556 36 1 2.0478 4.7448 -2.9334 37 1 4.4770 4.7009 -3.3326 38 1 4.4270 0.4394 -3.1699 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=WATER REAL300007608267.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 20:46:40 Heat of formation + Delta-G solvation = 204.318338 kcal Electronic energy + Delta-G solvation = -34883.178704 eV Core-core repulsion = 29056.292191 eV Total energy + Delta-G solvation = -5826.886513 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 11.93 seconds Orbital eigenvalues (eV) -44.19099 -41.54831 -40.66098 -40.15217 -40.09427 -40.02392 -39.94265 -39.84037 -39.36560 -38.36264 -37.09868 -34.63107 -32.71034 -31.96678 -31.03927 -28.21761 -27.16877 -24.39633 -23.55652 -23.29515 -21.37789 -20.31610 -19.72876 -19.69970 -19.01194 -18.78735 -18.54542 -17.27701 -17.26810 -16.41733 -16.30423 -15.75472 -15.22350 -15.20318 -14.92781 -14.58075 -14.54409 -14.24472 -13.87494 -13.79256 -13.74981 -13.63076 -13.36434 -13.23104 -12.78649 -12.57494 -12.52071 -12.36259 -12.09029 -12.04976 -11.99726 -11.76520 -11.05514 -10.98596 -10.95502 -10.74936 -10.67225 -10.59547 -10.41481 -10.24628 -10.08525 -9.90956 -9.66926 -9.54356 -9.21798 -8.61504 -8.48332 -5.92516 -2.76569 -1.00757 -0.78712 -0.65234 -0.51958 0.01467 0.42967 1.69502 2.18333 2.36363 2.58465 3.07180 3.11421 3.16617 3.34064 3.49161 3.54311 3.62572 3.67062 3.77397 3.80376 3.97123 4.02212 4.17347 4.22651 4.44472 4.53003 4.63711 4.66161 4.69007 4.94757 4.96157 5.02472 5.21113 5.43372 5.46648 5.49687 5.77434 5.97100 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.010811 B = 0.003790 C = 0.003293 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2589.258377 B = 7385.898637 C = 8500.852402 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.206 4.206 2 C 0.194 3.806 3 C -0.243 4.243 4 C -0.185 4.185 5 C 0.063 3.937 6 C 0.535 3.465 7 O -0.138 6.138 8 O -0.116 6.116 9 N -1.096 6.096 10 S 2.737 3.263 11 O -0.998 6.998 12 O -0.917 6.917 13 C -0.651 4.651 14 C -0.025 4.025 15 C -0.073 4.073 16 C -0.112 4.112 17 C 0.401 3.599 18 F -0.291 7.291 19 F -0.609 7.609 20 F -0.569 7.569 21 F -0.587 7.587 22 F -0.604 7.604 23 C -0.055 4.055 24 H 0.088 0.912 25 H 0.090 0.910 26 H 0.139 0.861 27 H 0.147 0.853 28 H 0.042 0.958 29 H 0.083 0.917 30 H 0.160 0.840 31 H 0.119 0.881 32 H 0.252 0.748 33 H 0.285 0.715 34 H 0.435 0.565 35 H 0.239 0.761 36 H 0.223 0.777 37 H 0.122 0.878 38 H 0.119 0.881 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -50.233 -16.335 46.316 70.252 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 -0.263 4.263 2 C 0.107 3.893 3 C -0.300 4.300 4 C -0.224 4.224 5 C 0.028 3.972 6 C 0.343 3.657 7 O -0.040 6.040 8 O -0.017 6.017 9 N -0.861 5.861 10 S 2.819 3.181 11 O -0.988 6.988 12 O -0.907 6.907 13 C -0.731 4.731 14 C -0.043 4.043 15 C -0.090 4.090 16 C -0.131 4.131 17 C 0.390 3.610 18 F -0.291 7.291 19 F -0.607 7.607 20 F -0.566 7.566 21 F -0.583 7.583 22 F -0.601 7.601 23 C -0.074 4.074 24 H 0.107 0.893 25 H 0.109 0.891 26 H 0.157 0.843 27 H 0.165 0.835 28 H 0.061 0.939 29 H 0.102 0.898 30 H 0.178 0.822 31 H 0.137 0.863 32 H 0.267 0.733 33 H 0.300 0.700 34 H 0.273 0.727 35 H 0.255 0.745 36 H 0.240 0.760 37 H 0.140 0.860 38 H 0.137 0.863 Dipole moment (debyes) X Y Z Total from point charges -50.637 -16.755 46.089 70.491 hybrid contribution 4.540 0.099 -0.899 4.629 sum -46.097 -16.656 45.190 66.667 Atomic orbital electron populations 1.23236 0.88680 1.06651 1.07748 1.20748 0.96636 0.90314 0.81639 1.23515 1.02739 0.95476 1.08301 1.23290 1.07141 1.04756 0.87194 1.28080 1.08475 0.96212 0.64437 1.23689 0.75872 0.81285 0.84885 1.91623 1.44903 1.24041 1.43425 1.91570 1.62487 1.57667 0.89933 1.55627 1.69843 1.39690 1.20955 1.01075 0.73144 0.71222 0.72616 1.93623 1.80636 1.62550 1.62002 1.93570 1.26925 1.83886 1.86292 1.31755 0.98769 1.24797 1.17759 1.21845 1.02993 0.87817 0.91597 1.21974 0.85748 1.03542 0.97759 1.22231 0.96248 0.96994 0.97582 1.25139 0.42848 0.95739 0.97263 1.99918 1.38089 1.92623 1.98468 1.99900 1.87299 1.97681 1.75831 1.99883 1.92903 1.70228 1.93620 1.99880 1.92832 1.79669 1.85928 1.99879 1.82931 1.83532 1.93761 1.20748 0.92577 0.97348 0.96707 0.89340 0.89078 0.84272 0.83482 0.93859 0.89798 0.82239 0.86262 0.73267 0.69988 0.72675 0.74481 0.76009 0.85967 0.86342 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 233. 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 -0.21 3.29 7.77 71.98 0.56 3.85 16 2 C 0.19 -1.86 0.92 3.60 0.00 -1.85 16 3 C -0.24 0.86 7.14 71.98 0.51 1.37 16 4 C -0.19 4.30 3.67 30.60 0.11 4.41 16 5 C 0.06 -2.38 5.13 29.85 0.15 -2.22 16 6 C 0.54 -17.20 8.05 71.24 0.57 -16.63 16 7 O -0.14 3.27 16.88 19.02 0.32 3.59 16 8 O -0.12 3.28 18.00 19.07 0.34 3.63 16 9 N -1.10 -6.34 5.54 -152.20 -0.84 -7.19 16 10 S 2.74 58.37 5.52 -56.49 -0.31 58.06 16 11 O -1.00 -36.15 17.77 -128.00 -2.28 -38.43 16 12 O -0.92 -12.73 13.69 -128.00 -1.75 -14.48 16 13 C -0.65 -22.35 4.03 22.27 0.09 -22.26 16 14 C -0.02 -0.59 7.21 22.27 0.16 -0.42 16 15 C -0.07 -2.33 10.05 22.27 0.22 -2.11 16 16 C -0.11 -6.70 8.62 22.27 0.19 -6.51 16 17 C 0.40 30.86 4.82 22.27 0.11 30.97 16 18 F -0.29 -35.30 16.66 44.97 0.75 -34.55 16 19 F -0.61 -69.75 15.32 44.97 0.69 -69.07 16 20 F -0.57 -60.98 15.30 44.97 0.69 -60.29 16 21 F -0.59 -64.37 15.31 44.97 0.69 -63.68 16 22 F -0.60 -69.03 15.32 44.97 0.69 -68.34 16 23 C -0.05 -3.26 8.13 22.27 0.18 -3.08 16 24 H 0.09 -0.69 5.65 -2.39 -0.01 -0.71 16 25 H 0.09 -1.44 8.14 -2.39 -0.02 -1.46 16 26 H 0.14 -4.37 6.02 -2.39 -0.01 -4.38 16 27 H 0.15 -2.92 5.77 -2.39 -0.01 -2.93 16 28 H 0.04 0.48 7.76 -2.39 -0.02 0.46 16 29 H 0.08 -0.07 4.86 -2.39 -0.01 -0.09 16 30 H 0.16 -4.52 8.10 -2.39 -0.02 -4.54 16 31 H 0.12 -2.16 8.10 -2.39 -0.02 -2.18 16 32 H 0.25 -10.67 6.13 -2.39 -0.01 -10.69 16 33 H 0.29 -14.10 6.25 -2.39 -0.01 -14.12 16 34 H 0.43 1.62 8.61 -96.74 -0.83 0.79 16 35 H 0.24 1.63 7.21 -2.91 -0.02 1.61 16 36 H 0.22 3.84 8.06 -2.91 -0.02 3.81 16 37 H 0.12 8.36 7.40 -2.91 -0.02 8.34 16 38 H 0.12 8.12 7.36 -2.91 -0.02 8.10 16 Total: -1.00 -323.98 336.27 0.78 -323.20 By element: Atomic # 1 Polarization: -16.89 SS G_CDS: -1.08 Total: -17.97 kcal Atomic # 6 Polarization: -17.35 SS G_CDS: 2.87 Total: -14.48 kcal Atomic # 7 Polarization: -6.34 SS G_CDS: -0.84 Total: -7.19 kcal Atomic # 8 Polarization: -42.32 SS G_CDS: -3.36 Total: -45.69 kcal Atomic # 9 Polarization: -299.43 SS G_CDS: 3.50 Total: -295.93 kcal Atomic # 16 Polarization: 58.37 SS G_CDS: -0.31 Total: 58.06 kcal Total: -323.98 0.78 -323.20 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. REAL300007608267.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 527.519 kcal (2) G-P(sol) polarization free energy of solvation -323.977 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 203.542 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.776 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -323.201 kcal (6) G-S(sol) free energy of system = (1) + (5) 204.318 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.94 seconds