Wall clock time and date at job start Mon Jan 13 2020 19:07:29 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 C 1.52997 * 109.47127 * 2 1 4 4 C 1.52996 * 109.47131 * 179.97438 * 3 2 1 5 5 H 1.08997 * 109.47395 * 305.00575 * 4 3 2 6 6 N 1.46501 * 109.47049 * 65.00110 * 4 3 2 7 7 S 1.65598 * 120.00409 * 214.99939 * 6 4 3 8 8 O 1.42098 * 106.40613 * 178.53995 * 7 6 4 9 9 O 1.42104 * 106.39916 * 311.46214 * 7 6 4 10 10 C 1.76200 * 107.21609 * 64.99950 * 7 6 4 11 11 C 1.38218 * 119.99886 * 270.27459 * 10 7 6 12 12 C 1.38261 * 119.99689 * 180.02562 * 11 10 7 13 13 C 1.38211 * 120.00054 * 359.97438 * 12 11 10 14 14 C 1.38255 * 120.00091 * 359.97321 * 13 12 11 15 Xx 1.81002 * 119.99936 * 179.97438 * 14 13 12 16 15 F 6.96511 * 103.31922 * 193.99358 * 2 1 3 17 16 F 1.61002 * 90.00310 * 315.00754 * 15 14 13 18 17 F 1.60994 * 89.99869 * 135.00590 * 15 14 13 19 18 F 1.60998 * 89.99823 * 45.00537 * 15 14 13 20 19 F 1.60998 * 90.00177 * 225.00537 * 15 14 13 21 20 C 1.38210 * 120.00178 * 359.82332 * 14 13 12 22 21 C 1.50702 * 109.47417 * 184.99962 * 4 3 2 23 22 O 1.21925 * 119.99695 * 89.99895 * 22 4 3 24 23 O 1.21919 * 120.00065 * 270.00831 * 22 4 3 25 24 H 1.09001 * 109.47002 * 299.99574 * 1 2 3 26 25 H 1.08993 * 109.46955 * 60.00011 * 1 2 3 27 26 H 1.09000 * 109.47050 * 179.97438 * 1 2 3 28 27 H 1.09001 * 109.46801 * 120.00272 * 2 1 3 29 28 H 1.09001 * 109.46998 * 239.99868 * 2 1 3 30 29 H 1.08996 * 109.46952 * 300.00302 * 3 2 1 31 30 H 1.09001 * 109.46832 * 60.00321 * 3 2 1 32 31 H 0.97002 * 119.99806 * 35.00327 * 6 4 3 33 32 H 1.07994 * 119.99784 * 359.97438 * 11 10 7 34 33 H 1.08001 * 119.99600 * 179.97438 * 12 11 10 35 34 H 1.08003 * 119.99793 * 179.97438 * 13 12 11 36 35 H 1.07998 * 120.00597 * 179.97438 * 21 14 13 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 6 2.0401 1.4425 0.0000 4 6 3.5700 1.4425 0.0006 5 1 3.9330 0.8531 0.8426 6 7 4.0589 0.8586 -1.2509 7 16 5.4424 -0.0514 -1.2553 8 8 5.6266 -0.4953 -2.5925 9 8 6.4178 0.6982 -0.5438 10 6 5.1223 -1.4919 -0.2925 11 6 5.3704 -1.4835 1.0672 12 6 5.1196 -2.6141 1.8226 13 6 4.6204 -3.7524 1.2181 14 6 4.3713 -3.7604 -0.1418 15 9 3.1347 -6.5766 -1.6390 16 9 4.7795 -6.1481 -0.1202 17 9 2.6569 -4.3545 -1.7466 18 9 2.6561 -5.4221 0.2644 19 9 4.7803 -5.0805 -2.1313 20 6 4.6179 -2.6289 -0.8962 21 6 4.0724 2.8579 0.1245 22 8 4.2751 3.3386 1.2265 23 8 4.2759 3.5224 -0.8773 24 1 -0.3633 0.5138 0.8900 25 1 -0.3633 0.5138 -0.8899 26 1 -0.3633 -1.0277 -0.0005 27 1 1.8933 -0.5139 0.8900 28 1 1.8934 -0.5139 -0.8900 29 1 1.6767 1.9563 -0.8899 30 1 1.6767 1.9562 0.8900 31 1 3.5721 1.0050 -2.0771 32 1 5.7608 -0.5942 1.5394 33 1 5.3138 -2.6077 2.8850 34 1 4.4250 -4.6356 1.8082 35 1 4.4237 -2.6352 -1.9585 RHF calculation, no. of doubly occupied orbitals= 64 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. 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 REAL300008038291.mol2 36 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 19:07:29 Heat of formation + Delta-G solvation = 195.340338 kcal Electronic energy + Delta-G solvation = -32945.486217 eV Core-core repulsion = 27273.748008 eV Total energy + Delta-G solvation = -5671.738209 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 6.37 seconds Orbital eigenvalues (eV) -43.44871 -43.40489 -42.84532 -42.61550 -42.43472 -40.36607 -38.01903 -37.16228 -35.81872 -35.37883 -33.04225 -32.53505 -32.23432 -31.84153 -28.28595 -24.31961 -23.87394 -23.37607 -20.89434 -19.61795 -18.62755 -18.06944 -17.52034 -16.68608 -16.66135 -15.74021 -15.17712 -14.86942 -14.58062 -14.51869 -14.28454 -14.24105 -14.12617 -13.85891 -13.76063 -13.33560 -13.31883 -13.25420 -13.06127 -12.92136 -12.84081 -12.64245 -12.52198 -12.40456 -12.35280 -12.27501 -12.10457 -12.04973 -11.95227 -11.81990 -11.50599 -11.42875 -11.34626 -11.03361 -10.86936 -10.61042 -10.54532 -10.42431 -10.20086 -9.97517 -9.86564 -7.77307 -7.63118 -7.04365 -4.10732 -3.76233 -2.46176 -0.42495 -0.06425 0.29403 2.19712 3.05634 3.32169 3.51525 3.70621 3.93194 4.00085 4.07611 4.62176 4.66892 4.81105 4.87803 5.06250 5.12944 5.18086 5.29083 5.40258 5.42497 5.69926 5.78427 5.93136 6.01173 6.13439 6.14962 6.34740 6.46785 6.60039 6.66540 7.35927 10.41623 10.77483 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.014030 B = 0.004497 C = 0.004107 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1995.238780 B = 6224.353367 C = 6816.067841 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 -0.127 4.127 3 C -0.110 4.110 4 C 0.082 3.918 5 H 0.074 0.926 6 N -1.073 6.073 7 S 2.686 3.314 8 O -0.950 6.950 9 O -0.919 6.919 10 C -0.630 4.630 11 C -0.004 4.004 12 C -0.083 4.083 13 C -0.063 4.063 14 C 0.339 3.661 15 F -0.012 7.012 16 F -0.247 7.247 17 F -0.212 7.212 18 F -0.126 7.126 19 F -0.169 7.169 20 C -0.013 4.013 21 C 0.491 3.509 22 O -0.691 6.691 23 O -0.679 6.679 24 H 0.054 0.946 25 H 0.054 0.946 26 H 0.049 0.951 27 H 0.056 0.944 28 H 0.059 0.941 29 H 0.071 0.929 30 H 0.077 0.923 31 H 0.421 0.579 32 H 0.184 0.816 33 H 0.185 0.815 34 H 0.183 0.817 35 H 0.191 0.809 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.204 -14.754 4.292 15.522 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 -0.165 4.165 3 C -0.150 4.150 4 C -0.027 4.027 5 H 0.092 0.908 6 N -0.837 5.837 7 S 2.766 3.234 8 O -0.940 6.940 9 O -0.908 6.908 10 C -0.709 4.709 11 C -0.023 4.023 12 C -0.101 4.101 13 C -0.081 4.081 14 C 0.331 3.669 15 F -0.012 7.012 16 F -0.243 7.243 17 F -0.208 7.208 18 F -0.125 7.125 19 F -0.167 7.167 20 C -0.031 4.031 21 C 0.324 3.676 22 O -0.606 6.606 23 O -0.593 6.593 24 H 0.073 0.927 25 H 0.073 0.927 26 H 0.068 0.932 27 H 0.075 0.925 28 H 0.078 0.922 29 H 0.090 0.910 30 H 0.096 0.904 31 H 0.257 0.743 32 H 0.201 0.799 33 H 0.202 0.798 34 H 0.200 0.800 35 H 0.208 0.792 Dipole moment (debyes) X Y Z Total from point charges -1.191 -14.228 4.128 14.863 hybrid contribution -1.301 -2.068 -0.491 2.492 sum -2.492 -16.296 3.637 16.882 Atomic orbital electron populations 1.21759 0.95983 1.01147 1.01931 1.21620 0.95865 0.97507 1.01464 1.21658 0.93736 0.96115 1.03446 1.22609 0.95767 1.01916 0.82374 0.90784 1.55040 1.47440 1.63622 1.17593 1.02778 0.74211 0.72844 0.73526 1.93608 1.84950 1.82062 1.33406 1.93700 1.56253 1.66430 1.74466 1.32482 1.12435 1.16355 1.09622 1.21797 0.88957 1.00205 0.91322 1.21696 0.98064 0.88254 1.02071 1.22128 0.94796 1.01614 0.89522 1.26813 1.01599 0.55152 0.83361 1.99966 1.52198 1.49293 1.99755 1.99925 1.37814 1.86886 1.99724 1.99927 1.97668 1.84824 1.38419 1.99956 1.63060 1.73567 1.75951 1.99918 1.61727 1.57697 1.97355 1.21387 0.91626 0.85512 1.04610 1.18301 0.77868 0.84848 0.86632 1.90676 1.63151 1.74096 1.32706 1.90644 1.62156 1.63306 1.43210 0.92715 0.92673 0.93158 0.92540 0.92178 0.91011 0.90399 0.74265 0.79858 0.79764 0.79994 0.79231 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 142. 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 -1.73 9.91 37.16 0.37 -1.37 16 2 C -0.13 -1.63 5.82 -26.73 -0.16 -1.78 16 3 C -0.11 -1.85 4.80 -26.73 -0.13 -1.97 16 4 C 0.08 1.64 2.63 -69.08 -0.18 1.46 16 5 H 0.07 1.28 7.21 -51.93 -0.37 0.90 16 6 N -1.07 -18.60 4.59 -5.88 -0.03 -18.62 16 7 S 2.69 42.94 5.65 -107.50 -0.61 42.34 16 8 O -0.95 -16.26 17.28 -57.17 -0.99 -17.25 16 9 O -0.92 -18.13 17.05 -57.17 -0.97 -19.10 16 10 C -0.63 -7.22 5.82 -39.58 -0.23 -7.45 16 11 C 0.00 -0.04 8.88 -39.58 -0.35 -0.39 16 12 C -0.08 -0.46 10.05 -39.58 -0.40 -0.86 16 13 C -0.06 -0.47 8.62 -39.59 -0.34 -0.81 16 14 C 0.34 3.86 4.82 -39.59 -0.19 3.67 16 15 F -0.01 -0.21 16.67 2.25 0.04 -0.17 16 16 F -0.25 -3.90 15.32 2.25 0.03 -3.87 16 17 F -0.21 -3.49 15.30 2.25 0.03 -3.46 16 18 F -0.13 -1.85 15.31 2.25 0.03 -1.81 16 19 F -0.17 -2.86 15.32 2.25 0.03 -2.82 16 20 C -0.01 -0.15 8.10 -39.58 -0.32 -0.47 16 21 C 0.49 14.25 7.23 36.01 0.26 14.51 16 22 O -0.69 -22.49 18.00 -20.23 -0.36 -22.86 16 23 O -0.68 -22.00 17.59 -20.22 -0.36 -22.36 16 24 H 0.05 0.60 8.14 -51.93 -0.42 0.18 16 25 H 0.05 0.62 8.14 -51.93 -0.42 0.20 16 26 H 0.05 0.53 8.14 -51.93 -0.42 0.11 16 27 H 0.06 0.65 8.14 -51.93 -0.42 0.23 16 28 H 0.06 0.72 7.75 -51.93 -0.40 0.32 16 29 H 0.07 1.22 8.14 -51.93 -0.42 0.80 16 30 H 0.08 1.35 8.14 -51.93 -0.42 0.93 16 31 H 0.42 6.60 8.84 -34.47 -0.30 6.30 16 32 H 0.18 1.51 7.62 -52.49 -0.40 1.11 16 33 H 0.19 0.26 8.06 -52.49 -0.42 -0.16 16 34 H 0.18 1.02 7.40 -52.48 -0.39 0.64 16 35 H 0.19 2.21 6.96 -52.49 -0.37 1.85 16 LS Contribution 337.44 15.07 5.09 5.09 Total: -1.00 -42.04 337.44 -4.92 -46.96 By element: Atomic # 1 Polarization: 18.59 SS G_CDS: -5.20 Total: 13.40 kcal Atomic # 6 Polarization: 6.21 SS G_CDS: -1.67 Total: 4.54 kcal Atomic # 7 Polarization: -18.60 SS G_CDS: -0.03 Total: -18.62 kcal Atomic # 8 Polarization: -78.88 SS G_CDS: -2.68 Total: -81.57 kcal Atomic # 9 Polarization: -12.31 SS G_CDS: 0.18 Total: -12.13 kcal Atomic # 16 Polarization: 42.94 SS G_CDS: -0.61 Total: 42.34 kcal Total LS contribution 5.09 Total: 5.09 kcal Total: -42.04 -4.92 -46.96 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. REAL300008038291.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 242.304 kcal (2) G-P(sol) polarization free energy of solvation -42.043 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 200.260 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.920 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.963 kcal (6) G-S(sol) free energy of system = (1) + (5) 195.340 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.37 seconds