Wall clock time and date at job start Fri Jan 17 2020 01:01:25 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 C 2 2 C 1.50698 * 1 3 3 C 1.33973 * 124.51242 * 2 1 4 4 C 1.50699 * 122.43579 * 359.97438 * 3 2 1 5 5 N 1.46900 * 109.47157 * 79.73593 * 4 3 2 6 6 H 1.00902 * 109.47269 * 59.99724 * 5 4 3 7 7 H 1.00900 * 109.47429 * 300.00088 * 5 4 3 8 8 C 1.46902 * 109.47276 * 179.97438 * 5 4 3 9 9 C 1.50702 * 109.47083 * 179.97438 * 8 5 4 10 10 C 1.37949 * 120.06163 * 259.99721 * 9 8 5 11 11 C 1.38394 * 120.11684 * 179.70263 * 10 9 8 12 12 C 1.38347 * 120.25067 * 0.27905 * 11 10 9 13 13 C 1.37995 * 120.11853 * 359.97438 * 12 11 10 14 14 C 1.39379 * 119.87584 * 0.02562 * 13 12 11 15 Xx 1.56995 * 120.11865 * 179.97438 * 14 13 12 16 15 O 1.42000 * 120.00491 * 0.02562 * 15 14 13 17 16 O 1.41999 * 120.00100 * 179.97438 * 15 14 13 18 17 C 1.37273 * 115.12797 * 179.72374 * 3 2 1 19 18 C 1.36962 * 113.27337 * 0.27728 * 18 3 2 20 19 C 1.41767 * 125.46518 * 179.97438 * 19 18 3 21 20 O 1.22497 * 120.00294 * 359.97438 * 20 19 18 22 21 O 1.22499 * 119.99762 * 179.97438 * 20 19 18 23 22 S 1.70617 * 124.51480 * 180.16257 * 2 1 3 24 23 H 1.09000 * 109.47102 * 89.99691 * 1 2 3 25 24 H 1.08992 * 109.47189 * 210.00138 * 1 2 3 26 25 H 1.09002 * 109.47129 * 329.99605 * 1 2 3 27 26 H 1.08997 * 109.46834 * 319.73889 * 4 3 2 28 27 H 1.08993 * 109.47202 * 199.73413 * 4 3 2 29 28 H 1.09006 * 109.46523 * 60.00276 * 8 5 4 30 29 H 1.08999 * 109.46875 * 300.00131 * 8 5 4 31 30 H 1.08002 * 119.94382 * 359.97438 * 10 9 8 32 31 H 1.08011 * 119.87385 * 180.25875 * 11 10 9 33 32 H 1.07992 * 119.94338 * 179.97438 * 12 11 10 34 33 H 1.07994 * 120.06424 * 180.02562 * 13 12 11 35 34 H 0.96693 * 114.00613 * 180.02562 * 16 15 14 36 35 H 0.96697 * 114.00151 * 180.02562 * 17 15 14 37 36 H 1.08000 * 123.35595 * 180.23141 * 18 3 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 1.5070 0.0000 0.0000 3 6 2.2660 1.1039 0.0000 4 6 1.6760 2.4906 -0.0006 5 7 1.2566 2.8449 1.3620 6 1 2.0561 2.8198 1.9772 7 1 0.5643 2.1849 1.6832 8 6 0.6820 4.1968 1.3616 9 6 0.2513 4.5600 2.7593 10 6 -1.0759 4.4587 3.1217 11 6 -1.4718 4.7861 4.4068 12 6 -0.5412 5.2218 5.3331 13 6 0.7883 5.3319 4.9798 14 6 1.1926 5.0035 3.6870 15 8 3.6611 5.5736 4.2275 16 8 3.1128 4.7915 1.9612 17 6 3.6204 0.8801 0.0060 18 6 3.9492 -0.4495 0.0048 19 6 5.2675 -0.9708 0.0095 20 8 6.2272 -0.2095 0.0147 21 8 5.4469 -2.1826 0.0084 22 16 2.4737 -1.4058 -0.0040 23 1 -0.3633 0.0001 -1.0277 24 1 -0.3633 -0.8899 0.5138 25 1 -0.3633 0.8900 0.5139 26 1 0.8124 2.5176 -0.6650 27 1 2.4238 3.2036 -0.3474 28 1 -0.1816 4.2243 0.6970 29 1 1.4303 4.9095 1.0148 30 1 -1.8067 4.1192 2.4026 31 1 -2.5113 4.7013 4.6875 32 1 -0.8556 5.4763 6.3344 33 1 1.5141 5.6717 5.7037 34 1 4.5640 5.6177 3.8843 35 1 4.0609 4.8991 1.8044 36 1 4.3534 1.6733 0.0104 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 REAL300018536104.mol2 37 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 01:01:25 Heat of formation + Delta-G solvation = 136.992727 kcal Electronic energy + Delta-G solvation = -22945.057302 eV Core-core repulsion = 19260.691885 eV Total energy + Delta-G solvation = -3684.365416 eV No. of doubly occupied orbitals = 53 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 294.098 amu Computer time = 1.28 seconds Orbital eigenvalues (eV) -42.92017 -41.25542 -39.11618 -37.80805 -34.59216 -33.79904 -33.42373 -33.15356 -33.02771 -32.89701 -30.34360 -28.17518 -26.68450 -24.97066 -24.32092 -23.90341 -21.42475 -20.98972 -19.30491 -18.80463 -18.52236 -18.04183 -17.75489 -17.46075 -16.98221 -16.41973 -16.08384 -15.77063 -15.66686 -15.36566 -15.25899 -14.82953 -14.71674 -14.50963 -14.40900 -14.34761 -14.22323 -14.08195 -13.75537 -13.11683 -12.76476 -12.64480 -12.04899 -11.73431 -11.71677 -11.60751 -11.46829 -10.57629 -9.45169 -9.22780 -8.83889 -8.67263 -8.65074 -6.95960 -3.85719 -1.68169 -1.36175 -0.32772 0.23599 0.80816 1.03900 1.37767 1.42764 1.56209 1.85056 2.08162 2.21632 2.36391 2.55930 2.66183 2.73327 2.77732 2.96411 3.18165 3.21715 3.36762 3.43687 3.54913 3.58355 3.71278 3.79674 3.81183 3.95871 4.06117 4.11431 4.29979 4.71680 4.79790 4.89161 5.32219 5.48537 5.82199 5.83279 6.15337 9.27513 9.60111 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.080 4.080 2 C -0.249 4.249 3 C -0.178 4.178 4 C 0.076 3.924 5 N -0.500 5.500 6 H 0.437 0.563 7 H 0.413 0.587 8 C 0.044 3.956 9 C -0.140 4.140 10 C -0.061 4.061 11 C -0.106 4.106 12 C -0.045 4.045 13 C -0.109 4.109 14 C 0.311 3.689 15 O -0.582 6.582 16 O -0.719 6.719 17 C -0.114 4.114 18 C -0.200 4.200 19 C 0.530 3.470 20 O -0.667 6.667 21 O -0.676 6.676 22 S 0.276 5.724 23 H 0.082 0.918 24 H 0.079 0.921 25 H 0.051 0.949 26 H 0.128 0.872 27 H 0.137 0.863 28 H 0.139 0.861 29 H 0.171 0.829 30 H 0.174 0.826 31 H 0.166 0.834 32 H 0.174 0.826 33 H 0.181 0.819 34 H 0.357 0.643 35 H 0.350 0.650 36 H 0.150 0.850 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -28.235 18.430 8.858 34.862 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 -0.138 4.138 2 C -0.370 4.370 3 C -0.195 4.195 4 C -0.047 4.047 5 N 0.007 4.993 6 H 0.274 0.726 7 H 0.244 0.756 8 C -0.078 4.078 9 C -0.141 4.141 10 C -0.079 4.079 11 C -0.124 4.124 12 C -0.063 4.063 13 C -0.127 4.127 14 C 0.298 3.702 15 O -0.411 6.411 16 O -0.552 6.552 17 C -0.141 4.141 18 C -0.321 4.321 19 C 0.364 3.636 20 O -0.583 6.583 21 O -0.592 6.592 22 S 0.545 5.455 23 H 0.101 0.899 24 H 0.098 0.902 25 H 0.069 0.931 26 H 0.146 0.854 27 H 0.155 0.845 28 H 0.157 0.843 29 H 0.188 0.812 30 H 0.191 0.809 31 H 0.184 0.816 32 H 0.191 0.809 33 H 0.198 0.802 34 H 0.195 0.805 35 H 0.189 0.811 36 H 0.168 0.832 Dipole moment (debyes) X Y Z Total from point charges -29.485 16.779 8.955 35.087 hybrid contribution 2.225 1.785 -0.207 2.860 sum -27.260 18.565 8.748 34.121 Atomic orbital electron populations 1.20328 0.87962 1.02114 1.03420 1.24315 1.01093 1.00177 1.11461 1.18061 0.94011 0.91587 1.15851 1.22109 1.04821 0.97930 0.79799 1.44686 1.20329 1.14807 1.19510 0.72615 0.75637 1.22565 1.05308 0.84831 0.95064 1.20149 0.90249 1.07619 0.96034 1.21527 0.90519 0.97688 0.98147 1.21876 1.02429 0.95744 0.92304 1.21686 0.87331 0.95314 1.01995 1.21942 0.96356 0.99666 0.94725 1.29058 0.49849 1.00845 0.90449 1.93399 1.26846 1.91819 1.29064 1.93029 1.26747 1.93972 1.41478 1.20598 0.93629 0.97156 1.02763 1.27454 1.02498 0.96901 1.05263 1.14896 0.83652 0.86800 0.78203 1.90861 1.42060 1.64082 1.61302 1.90877 1.88145 1.18901 1.61292 1.83657 0.94552 1.04869 1.62410 0.89895 0.90212 0.93052 0.85410 0.84497 0.84288 0.81181 0.80914 0.81625 0.80850 0.80208 0.80469 0.81110 0.83222 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 C -0.08 0.58 9.77 36.00 0.35 0.93 16 2 C -0.25 0.50 6.28 -35.81 -0.22 0.28 16 3 C -0.18 0.49 5.25 -106.47 -0.56 -0.07 16 4 C 0.08 -0.80 4.96 -4.98 -0.02 -0.83 16 5 N -0.50 7.02 1.59 -116.34 -0.18 6.84 16 6 H 0.44 -5.09 7.08 -39.29 -0.28 -5.37 16 7 H 0.41 -6.93 7.16 -39.29 -0.28 -7.21 16 8 C 0.04 -0.66 4.65 -4.97 -0.02 -0.68 16 9 C -0.14 1.90 5.38 -104.29 -0.56 1.34 16 10 C -0.06 0.94 9.66 -39.63 -0.38 0.56 16 11 C -0.11 1.53 10.04 -39.48 -0.40 1.13 16 12 C -0.05 0.59 10.03 -39.63 -0.40 0.19 16 13 C -0.11 1.12 9.75 -39.25 -0.38 0.74 16 14 C 0.31 -2.93 9.76 -38.72 -0.38 -3.31 16 15 O -0.58 0.32 17.25 -57.73 -1.00 -0.68 16 16 O -0.72 3.52 12.39 -57.73 -0.72 2.81 16 17 C -0.11 -0.55 9.70 -40.39 -0.39 -0.94 16 18 C -0.20 -2.25 6.27 -38.70 -0.24 -2.49 16 19 C 0.53 10.84 7.85 32.08 0.25 11.09 16 20 O -0.67 -15.78 17.63 -20.71 -0.37 -16.14 16 21 O -0.68 -16.25 17.73 -20.71 -0.37 -16.62 16 22 S 0.28 1.45 22.75 -107.50 -2.45 -1.00 16 23 H 0.08 -0.59 8.14 -51.93 -0.42 -1.01 16 24 H 0.08 -0.52 8.14 -51.93 -0.42 -0.95 16 25 H 0.05 -0.63 6.02 -51.93 -0.31 -0.94 16 26 H 0.13 -1.73 7.74 -51.93 -0.40 -2.14 16 27 H 0.14 -1.36 8.08 -51.93 -0.42 -1.78 16 28 H 0.14 -2.62 8.00 -51.93 -0.42 -3.03 16 29 H 0.17 -2.09 5.74 -51.93 -0.30 -2.39 16 30 H 0.17 -3.23 8.03 -52.49 -0.42 -3.65 16 31 H 0.17 -2.67 8.06 -52.48 -0.42 -3.09 16 32 H 0.17 -2.54 8.06 -52.49 -0.42 -2.96 16 33 H 0.18 -1.65 7.77 -52.49 -0.41 -2.06 16 34 H 0.36 -0.77 8.90 45.56 0.41 -0.37 16 35 H 0.35 -1.34 8.90 45.56 0.41 -0.94 16 36 H 0.15 0.79 8.02 -52.49 -0.42 0.37 16 LS Contribution 322.56 15.07 4.86 4.86 Total: 0.00 -41.41 322.56 -8.11 -49.52 By element: Atomic # 1 Polarization: -32.97 SS G_CDS: -4.54 Total: -37.51 kcal Atomic # 6 Polarization: 11.29 SS G_CDS: -3.36 Total: 7.93 kcal Atomic # 7 Polarization: 7.02 SS G_CDS: -0.18 Total: 6.84 kcal Atomic # 8 Polarization: -28.19 SS G_CDS: -2.44 Total: -30.64 kcal Atomic # 16 Polarization: 1.45 SS G_CDS: -2.45 Total: -1.00 kcal Total LS contribution 4.86 Total: 4.86 kcal Total: -41.41 -8.11 -49.52 kcal The number of atoms in the molecule is 36 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. REAL300018536104.mol2 37 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 186.512 kcal (2) G-P(sol) polarization free energy of solvation -41.405 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 145.106 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.113 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.519 kcal (6) G-S(sol) free energy of system = (1) + (5) 136.993 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.28 seconds