Wall clock time and date at job start Fri Jan 17 2020 00:08:11 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= 0 * 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 O 2 2 C 1.21921 * 1 3 3 O 1.21920 * 120.00110 * 2 1 4 4 C 1.50704 * 119.99717 * 179.97438 * 2 1 3 5 5 C 1.53001 * 109.47040 * 270.00135 * 4 2 1 6 6 C 1.50697 * 109.46955 * 175.00041 * 5 4 2 7 7 N 1.29026 * 124.91591 * 89.69483 * 6 5 4 8 8 C 1.31788 * 117.12054 * 179.81203 * 7 6 5 9 9 C 1.33636 * 114.50355 * 0.47616 * 8 7 6 10 10 S 1.70982 * 124.91565 * 269.99733 * 6 5 4 11 11 N 1.46902 * 109.47089 * 150.00259 * 4 2 1 12 12 H 1.00900 * 109.46913 * 175.00286 * 11 4 2 13 13 H 1.00901 * 109.47118 * 55.00123 * 11 4 2 14 14 C 1.46900 * 109.46933 * 294.99987 * 11 4 2 15 15 C 1.50694 * 109.47048 * 179.97438 * 14 11 4 16 16 C 1.37959 * 120.06305 * 260.00348 * 15 14 11 17 17 C 1.38392 * 120.12322 * 180.29735 * 16 15 14 18 18 C 1.38351 * 120.24299 * 359.44539 * 17 16 15 19 19 C 1.38000 * 120.12009 * 0.55025 * 18 17 16 20 20 C 1.39375 * 119.87762 * 359.72903 * 19 18 17 21 Xx 1.56999 * 120.11777 * 180.02562 * 20 19 18 22 21 O 1.42001 * 119.99335 * 179.97438 * 21 20 19 23 22 O 1.41992 * 120.00302 * 359.97438 * 21 20 19 24 23 H 1.08996 * 109.46921 * 29.99652 * 4 2 1 25 24 H 1.08999 * 109.47566 * 294.99829 * 5 4 2 26 25 H 1.09000 * 109.47424 * 55.00224 * 5 4 2 27 26 H 1.08009 * 122.74444 * 180.22647 * 8 7 6 28 27 H 1.08001 * 126.03806 * 179.72143 * 9 8 7 29 28 H 1.09006 * 109.47246 * 60.00113 * 14 11 4 30 29 H 1.08997 * 109.46865 * 300.00330 * 14 11 4 31 30 H 1.08002 * 119.93511 * 0.02562 * 16 15 14 32 31 H 1.07998 * 119.87865 * 179.69847 * 17 16 15 33 32 H 1.07997 * 119.94223 * 180.27588 * 18 17 16 34 33 H 1.08003 * 120.06313 * 179.70126 * 19 18 17 35 34 H 0.96707 * 113.99586 * 180.02562 * 22 21 20 36 35 H 0.96705 * 113.99835 * 180.02562 * 23 21 20 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9727 -1.3052 0.0006 5 6 2.2276 -1.7462 1.4433 6 6 2.8712 -3.1088 1.4457 7 7 4.1428 -3.3250 1.4103 8 6 4.5390 -4.5819 1.4224 9 6 3.5463 -5.4757 1.4605 10 16 2.0220 -4.5922 1.4883 11 7 3.2563 -1.1299 -0.6919 12 1 3.7958 -1.9795 -0.6204 13 1 3.7668 -0.3704 -0.2669 14 6 3.0111 -0.8233 -2.1075 15 6 4.3278 -0.6429 -2.8178 16 6 4.8097 0.6253 -3.0685 17 6 6.0158 0.7925 -3.7262 18 6 6.7504 -0.3098 -4.1256 19 6 6.2779 -1.5829 -3.8800 20 6 5.0610 -1.7571 -3.2231 21 8 3.2786 -3.3774 -2.2703 22 8 5.2675 -4.3360 -3.3541 23 1 1.3835 -2.0650 -0.5128 24 1 2.8901 -1.0307 1.9304 25 1 1.2813 -1.7905 1.9824 26 1 5.5808 -4.8662 1.3991 27 1 3.6585 -6.5498 1.4719 28 1 2.4282 0.0946 -2.1849 29 1 2.4595 -1.6437 -2.5666 30 1 4.2425 1.4892 -2.7548 31 1 6.3870 1.7871 -3.9247 32 1 7.6931 -0.1736 -4.6346 33 1 6.8498 -2.4427 -4.1965 34 1 3.0281 -4.3025 -2.1411 35 1 4.8531 -5.1822 -3.1366 There are 53 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 53 No. of singly occupied orbitals= 1 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) 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=0 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 REAL300018429213.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:08:11 Heat of formation + Delta-G solvation = 137.604368 kcal Electronic energy + Delta-G solvation = -24162.347276 eV Core-core repulsion = 20412.582472 eV Total energy + Delta-G solvation = -3749.764805 eV No. of doubly occupied orbitals = 53 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 295.094 amu Computer time = 1.25 seconds Orbital eigenvalues (eV) -42.61665 -41.18191 -40.48063 -38.37152 -35.12380 -34.50374 -33.48217 -33.22421 -32.84893 -32.60913 -30.48783 -27.91759 -26.89049 -24.66531 -24.44296 -23.36148 -21.33866 -21.06962 -19.57701 -19.26431 -18.83044 -17.75166 -17.62343 -17.34167 -16.78471 -16.54403 -16.20089 -15.90451 -15.74474 -15.37839 -15.32869 -15.14587 -14.99811 -14.86469 -14.52028 -14.32920 -14.18051 -13.70768 -13.49130 -13.26056 -12.92058 -12.63243 -11.67109 -11.44165 -11.32330 -11.25911 -10.96757 -10.61461 -10.27721 -10.15089 -9.85294 -9.68473 -9.43278 -6.67737 -3.53458 -1.27414 -0.99809 -0.55180 0.15940 0.58177 0.80877 1.43435 1.57127 1.99904 2.35991 2.52671 2.72198 2.79804 2.94971 3.04092 3.07804 3.08770 3.30000 3.35477 3.57811 3.73851 3.85102 3.86191 3.96999 4.05996 4.07675 4.09054 4.15458 4.25490 4.29202 4.31696 4.38108 4.48562 4.57187 4.95532 6.10008 6.36127 6.41928 8.28670 8.55992 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.632 6.632 2 C 0.495 3.505 3 O -0.665 6.665 4 C -0.037 4.037 5 C -0.048 4.048 6 C 0.010 3.990 7 N -0.478 5.478 8 C 0.040 3.960 9 C -0.253 4.253 10 S 0.170 5.830 11 N -0.474 5.474 12 H 0.420 0.580 13 H 0.420 0.580 14 C 0.048 3.952 15 C -0.128 4.128 16 C -0.051 4.051 17 C -0.104 4.104 18 C -0.051 4.051 19 C -0.112 4.112 20 C 0.321 3.679 21 O -0.707 6.707 22 O -0.615 6.615 23 H 0.133 0.867 24 H 0.114 0.886 25 H 0.128 0.872 26 H 0.178 0.822 27 H 0.181 0.819 28 H 0.149 0.851 29 H 0.162 0.838 30 H 0.182 0.818 31 H 0.168 0.832 32 H 0.174 0.826 33 H 0.180 0.820 34 H 0.338 0.662 35 H 0.345 0.655 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.825 -2.382 -5.285 13.170 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 O -0.541 6.541 2 C 0.324 3.676 3 O -0.580 6.580 4 C -0.145 4.145 5 C -0.088 4.088 6 C -0.266 4.266 7 N -0.194 5.194 8 C -0.111 4.111 9 C -0.392 4.392 10 S 0.423 5.577 11 N 0.030 4.970 12 H 0.256 0.744 13 H 0.253 0.747 14 C -0.075 4.075 15 C -0.129 4.129 16 C -0.069 4.069 17 C -0.122 4.122 18 C -0.069 4.069 19 C -0.129 4.129 20 C 0.309 3.691 21 O -0.539 6.539 22 O -0.444 6.444 23 H 0.151 0.849 24 H 0.132 0.868 25 H 0.146 0.854 26 H 0.195 0.805 27 H 0.198 0.802 28 H 0.167 0.833 29 H 0.179 0.821 30 H 0.199 0.801 31 H 0.185 0.815 32 H 0.191 0.809 33 H 0.197 0.803 34 H 0.176 0.824 35 H 0.182 0.818 Dipole moment (debyes) X Y Z Total from point charges 11.061 -0.507 -5.650 12.431 hybrid contribution 0.824 -3.053 0.551 3.209 sum 11.884 -3.560 -5.099 13.413 Atomic orbital electron populations 1.90907 1.15841 1.87996 1.59336 1.17875 0.86948 0.84125 0.78635 1.90833 1.73183 1.31483 1.62542 1.25389 0.83717 1.11295 0.94117 1.20468 1.03832 0.89465 0.95068 1.27110 0.92726 1.01112 1.05683 1.66267 1.13867 1.23009 1.16289 1.21757 1.01411 0.85941 1.01990 1.27273 0.94855 1.05734 1.11343 1.84385 1.09723 0.98108 1.65452 1.44013 1.18385 1.20295 1.14317 0.74407 0.74747 1.22492 0.95560 1.10456 0.78942 1.20366 0.98595 0.88155 1.05749 1.21750 0.96179 0.93012 0.95928 1.21907 0.93556 1.01439 0.95280 1.21633 1.00910 0.86997 0.97325 1.21881 0.93434 0.99527 0.98082 1.28961 0.89293 0.50233 1.00581 1.93172 1.48769 1.24484 1.87487 1.93450 1.42627 1.24813 1.83475 0.84944 0.86816 0.85376 0.80479 0.80194 0.83334 0.82109 0.80100 0.81470 0.80860 0.80329 0.82430 0.81806 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 27. 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 O -0.63 -8.83 18.00 -20.23 -0.36 -9.19 16 2 C 0.50 4.02 6.11 36.01 0.22 4.24 16 3 O -0.67 -6.57 16.47 -20.23 -0.33 -6.90 16 4 C -0.04 -0.02 2.35 -68.86 -0.16 -0.19 16 5 C -0.05 0.01 5.45 -27.88 -0.15 -0.14 16 6 C 0.01 -0.01 5.92 -13.46 -0.08 -0.09 16 7 N -0.48 0.26 9.76 -11.86 -0.12 0.14 16 8 C 0.04 -0.05 11.35 -19.18 -0.22 -0.27 16 9 C -0.25 0.47 11.37 29.12 0.33 0.80 16 10 S 0.17 -0.19 23.18 -107.50 -2.49 -2.68 16 11 N -0.47 1.63 1.35 -109.22 -0.15 1.49 16 12 H 0.42 -1.50 5.40 -39.29 -0.21 -1.71 16 13 H 0.42 -2.03 7.98 -39.29 -0.31 -2.35 16 14 C 0.05 -0.18 4.36 -4.98 -0.02 -0.20 16 15 C -0.13 0.75 5.38 -104.29 -0.56 0.19 16 16 C -0.05 0.41 9.66 -39.63 -0.38 0.02 16 17 C -0.10 0.97 10.04 -39.48 -0.40 0.57 16 18 C -0.05 0.46 10.03 -39.63 -0.40 0.06 16 19 C -0.11 0.71 9.75 -39.25 -0.38 0.33 16 20 C 0.32 -1.36 9.76 -38.72 -0.38 -1.73 16 21 O -0.71 0.24 12.35 -57.73 -0.71 -0.47 16 22 O -0.61 -1.29 17.25 -57.73 -1.00 -2.29 16 23 H 0.13 0.08 8.09 -51.93 -0.42 -0.34 16 24 H 0.11 -0.10 8.14 -51.93 -0.42 -0.52 16 25 H 0.13 0.05 8.14 -51.93 -0.42 -0.37 16 26 H 0.18 -0.53 8.06 -52.48 -0.42 -0.96 16 27 H 0.18 -0.70 8.06 -52.49 -0.42 -1.12 16 28 H 0.15 -0.42 6.59 -51.93 -0.34 -0.76 16 29 H 0.16 -0.38 5.75 -51.93 -0.30 -0.68 16 30 H 0.18 -1.64 8.03 -52.49 -0.42 -2.06 16 31 H 0.17 -1.91 8.06 -52.49 -0.42 -2.33 16 32 H 0.17 -2.00 8.06 -52.49 -0.42 -2.42 16 33 H 0.18 -1.09 7.77 -52.48 -0.41 -1.50 16 34 H 0.34 -0.19 8.90 45.56 0.41 0.21 16 35 H 0.35 0.04 8.90 45.56 0.41 0.44 16 LS Contribution 315.82 15.07 4.76 4.76 Total: 0.00 -20.89 315.82 -7.12 -28.01 By element: Atomic # 1 Polarization: -12.31 SS G_CDS: -4.14 Total: -16.46 kcal Atomic # 6 Polarization: 6.18 SS G_CDS: -2.58 Total: 3.60 kcal Atomic # 7 Polarization: 1.89 SS G_CDS: -0.26 Total: 1.63 kcal Atomic # 8 Polarization: -16.45 SS G_CDS: -2.41 Total: -18.85 kcal Atomic # 16 Polarization: -0.19 SS G_CDS: -2.49 Total: -2.68 kcal Total LS contribution 4.76 Total: 4.76 kcal Total: -20.89 -7.12 -28.01 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. REAL300018429213.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 165.615 kcal (2) G-P(sol) polarization free energy of solvation -20.886 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 144.729 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.125 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -28.010 kcal (6) G-S(sol) free energy of system = (1) + (5) 137.604 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.25 seconds