Wall clock time and date at job start Fri Jan 17 2020 01:01:24 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 * 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 1.50698 * 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=WATER 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 01:01:24 Heat of formation + Delta-G solvation = 91.053957 kcal Electronic energy + Delta-G solvation = -22947.049356 eV Core-core repulsion = 19260.691885 eV Total energy + Delta-G solvation = -3686.357471 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 = 0.76 seconds Orbital eigenvalues (eV) -42.05794 -40.64357 -39.86984 -38.26336 -35.10097 -33.81553 -33.15473 -32.91733 -32.54245 -32.14335 -29.85144 -27.48480 -26.31568 -24.54943 -24.03510 -23.01102 -21.50526 -20.16234 -19.45020 -18.30128 -18.09424 -17.56376 -17.22339 -16.81434 -16.64129 -16.05813 -15.95187 -15.77034 -15.64345 -15.06409 -14.96001 -14.73389 -14.59262 -14.37434 -14.16528 -13.75919 -13.59206 -13.19726 -12.97314 -12.85835 -12.75109 -12.68209 -11.71122 -11.36993 -11.18556 -10.78907 -10.74386 -10.61628 -10.49522 -10.16124 -10.15558 -9.72626 -9.59042 -6.59635 -2.99830 -0.82065 -0.46365 -0.41047 0.52168 0.81162 1.07036 1.57737 2.01539 2.40212 2.73962 2.98955 3.19898 3.28354 3.29962 3.36991 3.62065 3.67575 3.71568 3.84262 3.93523 4.02295 4.21159 4.31077 4.42267 4.44140 4.50813 4.54643 4.61742 4.74153 4.77386 4.85252 4.86521 4.98707 5.08504 5.20670 5.21722 5.48051 6.28495 6.48460 7.74140 8.01234 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.091 4.091 2 C -0.167 4.167 3 C -0.172 4.172 4 C 0.092 3.908 5 N -0.497 5.497 6 H 0.426 0.574 7 H 0.436 0.564 8 C 0.047 3.953 9 C -0.122 4.122 10 C -0.020 4.020 11 C -0.088 4.088 12 C -0.039 4.039 13 C -0.136 4.136 14 C 0.322 3.678 15 O -0.765 6.765 16 O -0.708 6.708 17 C -0.068 4.068 18 C -0.316 4.316 19 C 0.514 3.486 20 O -0.730 6.730 21 O -0.738 6.738 22 S 0.218 5.782 23 H 0.104 0.896 24 H 0.081 0.919 25 H 0.130 0.870 26 H 0.195 0.805 27 H 0.132 0.868 28 H 0.217 0.783 29 H 0.143 0.857 30 H 0.245 0.755 31 H 0.206 0.794 32 H 0.192 0.808 33 H 0.156 0.844 34 H 0.329 0.671 35 H 0.343 0.657 36 H 0.132 0.868 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -39.618 20.223 7.286 45.073 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 -0.149 4.149 2 C -0.289 4.289 3 C -0.186 4.186 4 C -0.032 4.032 5 N 0.008 4.992 6 H 0.259 0.741 7 H 0.271 0.729 8 C -0.073 4.073 9 C -0.122 4.122 10 C -0.037 4.037 11 C -0.105 4.105 12 C -0.057 4.057 13 C -0.154 4.154 14 C 0.315 3.685 15 O -0.595 6.595 16 O -0.542 6.542 17 C -0.099 4.099 18 C -0.435 4.435 19 C 0.355 3.645 20 O -0.650 6.650 21 O -0.658 6.658 22 S 0.487 5.513 23 H 0.122 0.878 24 H 0.100 0.900 25 H 0.148 0.852 26 H 0.212 0.788 27 H 0.150 0.850 28 H 0.234 0.766 29 H 0.160 0.840 30 H 0.261 0.739 31 H 0.222 0.778 32 H 0.209 0.791 33 H 0.173 0.827 34 H 0.164 0.836 35 H 0.181 0.819 36 H 0.150 0.850 Dipole moment (debyes) X Y Z Total from point charges -41.002 18.560 7.410 45.613 hybrid contribution 4.877 1.205 0.187 5.027 sum -36.125 19.765 7.598 41.874 Atomic orbital electron populations 1.20829 0.81985 1.06165 1.05910 1.25059 1.03710 0.95959 1.04178 1.18233 0.90155 0.96229 1.13964 1.22107 1.07241 0.91784 0.82027 1.44382 1.20779 1.16228 1.17767 0.74072 0.72871 1.22853 1.06960 0.83143 0.94359 1.20712 0.89025 1.06346 0.96149 1.22412 0.88221 0.94345 0.98714 1.22508 1.03444 0.92435 0.92068 1.22045 0.84738 0.95059 1.03835 1.22161 0.97506 1.01282 0.94405 1.29150 0.38289 1.07820 0.93261 1.93367 1.27304 1.93926 1.44933 1.92926 1.25958 1.94580 1.40773 1.20915 0.97580 0.94012 0.97399 1.25603 1.00725 1.00244 1.16913 1.15666 0.87184 0.85663 0.75992 1.90748 1.46407 1.64525 1.63302 1.90764 1.90290 1.21313 1.63421 1.83484 0.93359 1.09094 1.65361 0.87782 0.90048 0.85155 0.78751 0.85015 0.76645 0.83986 0.73940 0.77750 0.79119 0.82672 0.83633 0.81860 0.85035 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 -0.09 2.18 9.77 71.24 0.70 2.88 16 2 C -0.17 1.47 6.28 24.71 0.16 1.63 16 3 C -0.17 1.60 5.25 -21.06 -0.11 1.49 16 4 C 0.09 -2.61 4.96 85.56 0.42 -2.19 16 5 N -0.50 17.56 1.59 -521.98 -0.83 16.73 16 6 H 0.43 -11.36 7.08 -89.69 -0.63 -11.99 16 7 H 0.44 -19.22 7.16 -89.69 -0.64 -19.87 16 8 C 0.05 -1.81 4.65 85.56 0.40 -1.41 16 9 C -0.12 4.13 5.38 -19.65 -0.11 4.02 16 10 C -0.02 0.84 9.66 22.24 0.21 1.05 16 11 C -0.09 3.30 10.04 22.33 0.22 3.52 16 12 C -0.04 1.18 10.03 22.24 0.22 1.40 16 13 C -0.14 2.73 9.75 22.49 0.22 2.95 16 14 C 0.32 -6.23 9.76 22.83 0.22 -6.01 16 15 O -0.76 -8.24 17.25 -127.47 -2.20 -10.44 16 16 O -0.71 4.70 12.39 -127.47 -1.58 3.12 16 17 C -0.07 -0.77 9.70 21.74 0.21 -0.56 16 18 C -0.32 -8.50 6.27 22.84 0.14 -8.35 16 19 C 0.51 24.94 7.85 68.69 0.54 25.48 16 20 O -0.73 -40.61 17.63 17.10 0.30 -40.31 16 21 O -0.74 -41.46 17.73 17.10 0.30 -41.16 16 22 S 0.22 2.54 22.75 -56.49 -1.29 1.26 16 23 H 0.10 -2.56 8.14 -2.39 -0.02 -2.58 16 24 H 0.08 -1.73 8.14 -2.39 -0.02 -1.75 16 25 H 0.13 -5.04 6.02 -2.39 -0.01 -5.05 16 26 H 0.20 -7.76 7.74 -2.39 -0.02 -7.78 16 27 H 0.13 -3.29 8.08 -2.39 -0.02 -3.31 16 28 H 0.22 -11.18 8.00 -2.38 -0.02 -11.20 16 29 H 0.14 -4.22 5.74 -2.39 -0.01 -4.23 16 30 H 0.24 -12.93 8.03 -2.91 -0.02 -12.96 16 31 H 0.21 -8.80 8.06 -2.90 -0.02 -8.82 16 32 H 0.19 -6.27 8.06 -2.91 -0.02 -6.29 16 33 H 0.16 -2.05 7.77 -2.91 -0.02 -2.07 16 34 H 0.33 3.38 8.90 -74.06 -0.66 2.72 16 35 H 0.34 -0.55 8.90 -74.06 -0.66 -1.21 16 36 H 0.13 1.86 8.02 -2.91 -0.02 1.83 16 Total: 0.00 -134.76 322.56 -4.67 -139.43 By element: Atomic # 1 Polarization: -91.72 SS G_CDS: -2.84 Total: -94.55 kcal Atomic # 6 Polarization: 22.46 SS G_CDS: 3.45 Total: 25.92 kcal Atomic # 7 Polarization: 17.56 SS G_CDS: -0.83 Total: 16.73 kcal Atomic # 8 Polarization: -85.61 SS G_CDS: -3.17 Total: -88.78 kcal Atomic # 16 Polarization: 2.54 SS G_CDS: -1.29 Total: 1.26 kcal Total: -134.76 -4.67 -139.43 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 230.485 kcal (2) G-P(sol) polarization free energy of solvation -134.761 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 95.724 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.670 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -139.431 kcal (6) G-S(sol) free energy of system = (1) + (5) 91.054 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.76 seconds