Wall clock time and date at job start Mon Jan 13 2020 22:10:46 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 1.52997 * 1 3 3 N 1.46503 * 109.47228 * 2 1 4 4 S 1.65602 * 120.00223 * 264.99881 * 3 2 1 5 5 O 1.42097 * 106.40231 * 178.53781 * 4 3 2 6 6 O 1.42102 * 106.39822 * 311.46136 * 4 3 2 7 7 C 1.76202 * 107.21678 * 64.99616 * 4 3 2 8 8 C 1.38236 * 120.00281 * 270.27665 * 7 4 3 9 9 C 1.38231 * 120.00372 * 179.97438 * 8 7 4 10 10 C 1.38238 * 119.99850 * 359.97438 * 9 8 7 11 Xx 1.80996 * 119.99928 * 179.97438 * 10 9 8 12 11 F 8.57695 * 47.32947 * 296.24351 * 2 1 3 13 12 F 1.61000 * 89.99973 * 134.99477 * 11 10 9 14 13 F 1.61006 * 89.99731 * 314.99419 * 11 10 9 15 14 F 1.61003 * 89.99695 * 224.99529 * 11 10 9 16 15 F 1.60993 * 90.00381 * 44.99516 * 11 10 9 17 16 C 1.38236 * 119.99834 * 359.95131 * 10 9 8 18 17 C 1.38234 * 119.99848 * 89.99895 * 7 4 3 19 18 C 1.53003 * 109.46992 * 119.99889 * 2 1 3 20 19 C 1.52990 * 109.47226 * 58.90158 * 19 2 1 21 20 C 1.50703 * 109.47254 * 178.90376 * 19 2 1 22 21 O 1.21919 * 120.00162 * 119.89801 * 21 19 2 23 22 O 1.21923 * 119.99588 * 299.90414 * 21 19 2 24 23 H 1.08998 * 109.46938 * 171.93201 * 1 2 3 25 24 H 1.08998 * 109.47360 * 291.93830 * 1 2 3 26 25 H 1.09003 * 109.46892 * 51.93773 * 1 2 3 27 26 H 1.08993 * 109.47626 * 239.99902 * 2 1 3 28 27 H 0.97001 * 119.99774 * 84.99578 * 3 2 1 29 28 H 1.08001 * 119.99361 * 359.97438 * 8 7 4 30 29 H 1.07992 * 120.00404 * 179.97438 * 9 8 7 31 30 H 1.08004 * 119.99814 * 180.02562 * 17 10 9 32 31 H 1.07996 * 120.00062 * 0.21044 * 18 7 4 33 32 H 1.09001 * 109.47016 * 298.89909 * 19 2 1 34 33 H 1.09001 * 109.47258 * 180.02562 * 20 19 2 35 34 H 1.09002 * 109.47477 * 300.00349 * 20 19 2 36 35 H 1.09001 * 109.47326 * 59.99941 * 20 19 2 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 7 2.0183 1.3812 0.0000 4 16 2.4122 2.1203 -1.4287 5 8 2.8124 3.4433 -1.0991 6 8 3.2437 1.2100 -2.1353 7 6 0.9276 2.2684 -2.3659 8 6 0.5488 1.2543 -3.2257 9 6 -0.6162 1.3703 -3.9606 10 6 -1.4028 2.5001 -3.8354 11 9 -4.2833 2.7886 -5.6563 12 9 -3.7037 3.1730 -3.4870 13 9 -2.1521 2.1314 -6.1093 14 9 -2.5406 4.1697 -5.1717 15 9 -3.3152 1.1349 -4.4246 16 6 -1.0249 3.5135 -2.9745 17 6 0.1386 3.3961 -2.2372 18 6 2.0399 -0.7212 1.2493 19 6 1.5075 -2.1554 1.2632 20 6 3.5467 -0.7449 1.2358 21 8 4.1728 -0.2192 2.1403 22 8 4.1397 -1.2896 0.3203 23 1 -0.3633 -1.0175 -0.1442 24 1 -0.3634 0.3839 0.9532 25 1 -0.3633 0.6336 -0.8092 26 1 1.8934 -0.5138 -0.8899 27 1 2.1109 1.8629 0.8369 28 1 1.1632 0.3715 -3.3231 29 1 -0.9119 0.5782 -4.6325 30 1 -1.6397 4.3960 -2.8764 31 1 0.4339 4.1879 -1.5648 32 1 1.6928 -0.1961 2.1391 33 1 1.8705 -2.6691 2.1535 34 1 0.4177 -2.1384 1.2730 35 1 1.8547 -2.6806 0.3734 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. 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 REAL300007715254.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 22:10:46 Heat of formation + Delta-G solvation = 198.327894 kcal Electronic energy + Delta-G solvation = -32366.017014 eV Core-core repulsion = 26694.408355 eV Total energy + Delta-G solvation = -5671.608659 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 11.09 seconds Orbital eigenvalues (eV) -43.58567 -43.54528 -42.93768 -42.70218 -42.58821 -40.48798 -38.17825 -37.30606 -35.92053 -35.69640 -32.48676 -32.24972 -32.13931 -31.69745 -28.50059 -24.35291 -24.08751 -23.73645 -21.02397 -19.95927 -18.67752 -18.05949 -17.10334 -16.78609 -16.03435 -15.86142 -15.51302 -14.94404 -14.76922 -14.64589 -14.57652 -14.35972 -13.98384 -13.71627 -13.65351 -13.43807 -13.36455 -13.29836 -13.07823 -12.98350 -12.79071 -12.63860 -12.58096 -12.42308 -12.38157 -12.20353 -12.15102 -12.10565 -12.04898 -11.99699 -11.68488 -11.54717 -11.48569 -11.18267 -11.16530 -10.71200 -10.54757 -10.38153 -10.08904 -10.08231 -9.42322 -7.63171 -7.50378 -7.01592 -4.23346 -3.87868 -2.60975 -0.62279 -0.06705 0.17102 2.06023 2.93480 3.20314 3.40479 3.55793 3.62908 3.97494 4.41285 4.45898 4.50936 4.76195 4.78972 4.88403 5.05434 5.25935 5.29862 5.35387 5.52157 5.59544 5.85031 6.01048 6.13844 6.20285 6.30490 6.49883 6.81917 6.88507 6.97721 7.14477 10.56932 10.93696 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.018485 B = 0.003507 C = 0.003253 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1514.361466 B = 7982.160411 C = 8604.902967 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.174 4.174 2 C 0.160 3.840 3 N -1.090 6.090 4 S 2.690 3.310 5 O -0.948 6.948 6 O -0.919 6.919 7 C -0.671 4.671 8 C 0.034 3.966 9 C -0.129 4.129 10 C 0.408 3.592 11 F -0.009 7.009 12 F -0.122 7.122 13 F -0.178 7.178 14 F -0.239 7.239 15 F -0.221 7.221 16 C -0.131 4.131 17 C 0.034 3.966 18 C -0.164 4.164 19 C -0.126 4.126 20 C 0.498 3.502 21 O -0.701 6.701 22 O -0.686 6.686 23 H 0.074 0.926 24 H 0.064 0.936 25 H 0.045 0.955 26 H 0.097 0.903 27 H 0.424 0.576 28 H 0.194 0.806 29 H 0.189 0.811 30 H 0.186 0.814 31 H 0.192 0.808 32 H 0.068 0.932 33 H 0.051 0.949 34 H 0.044 0.956 35 H 0.060 0.940 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -13.671 7.072 -7.541 17.140 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 -0.233 4.233 2 C 0.053 3.947 3 N -0.852 5.852 4 S 2.772 3.228 5 O -0.938 6.938 6 O -0.909 6.909 7 C -0.750 4.750 8 C 0.016 3.984 9 C -0.148 4.148 10 C 0.401 3.599 11 F -0.009 7.009 12 F -0.121 7.121 13 F -0.177 7.177 14 F -0.236 7.236 15 F -0.218 7.218 16 C -0.149 4.149 17 C 0.016 3.984 18 C -0.187 4.187 19 C -0.184 4.184 20 C 0.332 3.668 21 O -0.618 6.618 22 O -0.602 6.602 23 H 0.093 0.907 24 H 0.084 0.916 25 H 0.064 0.936 26 H 0.115 0.885 27 H 0.260 0.740 28 H 0.211 0.789 29 H 0.206 0.794 30 H 0.203 0.797 31 H 0.209 0.791 32 H 0.086 0.914 33 H 0.070 0.930 34 H 0.063 0.937 35 H 0.079 0.921 Dipole moment (debyes) X Y Z Total from point charges -12.491 7.252 -8.026 16.524 hybrid contribution -2.419 0.287 -0.495 2.486 sum -14.911 7.540 -8.521 18.756 Atomic orbital electron populations 1.22488 0.96177 1.02547 1.02066 1.20814 0.91953 0.79831 1.02058 1.55314 1.83392 1.23254 1.23224 1.02577 0.72980 0.73766 0.73507 1.93607 1.79508 1.37314 1.83409 1.93704 1.60290 1.63877 1.73019 1.32353 1.26108 1.01417 1.15139 1.21388 0.90192 0.98495 0.88363 1.21985 0.91550 0.98322 1.02899 1.27146 0.56154 0.95700 0.80949 1.99967 1.05725 1.95207 1.99968 1.99955 1.93242 1.22877 1.96027 1.99917 1.25165 1.95708 1.96873 1.99926 1.78204 1.76115 1.69345 1.99928 1.96206 1.37436 1.88257 1.21996 0.97506 1.00781 0.94631 1.21268 0.86797 0.96472 0.93890 1.22666 1.04919 0.95733 0.95390 1.21556 0.98544 0.95967 1.02360 1.18036 0.85754 0.79113 0.83860 1.90638 1.69509 1.56813 1.44816 1.90658 1.71295 1.54995 1.43221 0.90728 0.91648 0.93610 0.88539 0.73960 0.78949 0.79446 0.79692 0.79139 0.91366 0.93033 0.93699 0.92128 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 220. 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 -1.92 8.89 37.16 0.33 -1.59 16 2 C 0.16 2.59 2.42 -67.93 -0.16 2.42 16 3 N -1.09 -16.53 5.08 -4.89 -0.02 -16.55 16 4 S 2.69 37.14 5.72 -107.50 -0.61 36.52 16 5 O -0.95 -14.23 17.28 -57.17 -0.99 -15.22 16 6 O -0.92 -16.55 16.63 -57.17 -0.95 -17.50 16 7 C -0.67 -5.93 4.89 -39.58 -0.19 -6.13 16 8 C 0.03 0.26 8.76 -39.58 -0.35 -0.08 16 9 C -0.13 -1.01 8.62 -39.58 -0.34 -1.35 16 10 C 0.41 3.89 4.82 -39.58 -0.19 3.69 16 11 F -0.01 -0.14 16.66 2.25 0.04 -0.10 16 12 F -0.12 -1.65 15.31 2.25 0.03 -1.62 16 13 F -0.18 -2.64 15.31 2.25 0.03 -2.60 16 14 F -0.24 -3.52 15.31 2.25 0.03 -3.49 16 15 F -0.22 -3.24 15.31 2.25 0.03 -3.20 16 16 C -0.13 -0.93 8.62 -39.58 -0.34 -1.27 16 17 C 0.03 0.22 9.52 -39.58 -0.38 -0.15 16 18 C -0.16 -3.46 2.46 -91.77 -0.23 -3.69 16 19 C -0.13 -2.29 8.73 37.15 0.32 -1.96 16 20 C 0.50 14.85 6.46 36.01 0.23 15.09 16 21 O -0.70 -23.63 17.98 -20.22 -0.36 -24.00 16 22 O -0.69 -22.75 17.65 -20.23 -0.36 -23.10 16 23 H 0.07 0.76 6.87 -51.93 -0.36 0.40 16 24 H 0.06 0.68 8.13 -51.93 -0.42 0.26 16 25 H 0.04 0.39 6.18 -51.93 -0.32 0.06 16 26 H 0.10 1.64 7.42 -51.93 -0.39 1.26 16 27 H 0.42 6.13 8.84 -34.47 -0.30 5.83 16 28 H 0.19 1.23 7.62 -52.49 -0.40 0.83 16 29 H 0.19 1.23 7.40 -52.49 -0.39 0.84 16 30 H 0.19 1.02 7.40 -52.48 -0.39 0.63 16 31 H 0.19 0.78 7.62 -52.49 -0.40 0.38 16 32 H 0.07 1.37 8.12 -51.93 -0.42 0.95 16 33 H 0.05 0.96 8.14 -51.93 -0.42 0.54 16 34 H 0.04 0.62 6.59 -51.93 -0.34 0.28 16 35 H 0.06 1.13 8.08 -51.93 -0.42 0.71 16 LS Contribution 330.85 15.07 4.99 4.99 Total: -1.00 -43.53 330.85 -4.40 -47.93 By element: Atomic # 1 Polarization: 17.95 SS G_CDS: -4.97 Total: 12.97 kcal Atomic # 6 Polarization: 6.27 SS G_CDS: -1.29 Total: 4.98 kcal Atomic # 7 Polarization: -16.53 SS G_CDS: -0.02 Total: -16.55 kcal Atomic # 8 Polarization: -77.16 SS G_CDS: -2.66 Total: -79.82 kcal Atomic # 9 Polarization: -11.20 SS G_CDS: 0.18 Total: -11.02 kcal Atomic # 16 Polarization: 37.14 SS G_CDS: -0.61 Total: 36.52 kcal Total LS contribution 4.99 Total: 4.99 kcal Total: -43.53 -4.40 -47.93 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. REAL300007715254.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 246.260 kcal (2) G-P(sol) polarization free energy of solvation -43.528 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 202.732 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.404 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.932 kcal (6) G-S(sol) free energy of system = (1) + (5) 198.328 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.09 seconds