Wall clock time and date at job start Fri Jan 17 2020 01:22:53 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 O 2 2 C 1.21914 * 1 3 3 O 1.21925 * 120.00165 * 2 1 4 4 C 1.50700 * 120.00073 * 180.02562 * 2 1 3 5 5 C 1.53325 * 109.93690 * 119.75025 * 4 2 1 6 6 C 1.54380 * 108.17948 * 182.14034 * 5 4 2 7 7 C 1.53156 * 109.17281 * 0.13996 * 6 5 4 8 8 C 1.52998 * 109.53984 * 178.55285 * 7 6 5 9 9 N 1.46907 * 109.47519 * 305.03348 * 8 7 6 10 10 H 1.00896 * 109.46479 * 59.99644 * 9 8 7 11 11 H 1.00903 * 109.46694 * 299.99777 * 9 8 7 12 12 C 1.46898 * 109.47064 * 180.02562 * 9 8 7 13 13 C 1.50707 * 109.46680 * 180.02562 * 12 9 8 14 14 C 1.37957 * 120.05786 * 259.97118 * 13 12 9 15 15 C 1.38385 * 120.11929 * 180.02562 * 14 13 12 16 16 C 1.38351 * 120.24788 * 359.70687 * 15 14 13 17 17 C 1.37999 * 120.11891 * 0.55373 * 16 15 14 18 18 C 1.39371 * 119.87493 * 359.46785 * 17 16 15 19 Xx 1.57001 * 120.12280 * 180.23641 * 18 17 16 20 19 O 1.42002 * 119.99840 * 359.97438 * 19 18 17 21 20 O 1.41994 * 120.00289 * 180.02562 * 19 18 17 22 21 C 1.53147 * 109.45016 * 298.67651 * 7 6 5 23 22 C 1.53323 * 109.93551 * 240.25206 * 4 2 1 24 23 O 1.42932 * 109.37126 * 58.48265 * 7 6 5 25 24 C 1.42919 * 114.21108 * 300.20811 * 24 7 6 26 25 H 1.09001 * 109.58347 * 302.52062 * 5 4 2 27 26 H 1.08999 * 109.58702 * 62.80302 * 5 4 2 28 27 H 1.08998 * 109.94391 * 239.93998 * 6 5 4 29 28 H 1.08996 * 108.99105 * 119.76322 * 6 5 4 30 29 H 1.08999 * 109.47171 * 185.03290 * 8 7 6 31 30 H 1.09000 * 109.47374 * 65.03823 * 8 7 6 32 31 H 1.08996 * 109.47265 * 60.00085 * 12 9 8 33 32 H 1.08999 * 109.46805 * 299.99533 * 12 9 8 34 33 H 1.07993 * 119.93853 * 0.02822 * 14 13 12 35 34 H 1.08002 * 119.87762 * 179.97438 * 15 14 13 36 35 H 1.08004 * 119.94524 * 180.29672 * 16 15 14 37 36 H 1.08002 * 120.06557 * 179.75064 * 17 16 15 38 37 H 0.96697 * 114.00014 * 180.02562 * 20 19 18 39 38 H 0.96702 * 113.99903 * 179.97438 * 21 19 18 40 39 H 1.09009 * 109.54191 * 180.61062 * 22 7 6 41 40 H 1.08997 * 109.54265 * 300.87447 * 22 7 6 42 41 H 1.09003 * 109.58881 * 297.05506 * 23 4 2 43 42 H 1.09001 * 109.58742 * 57.33283 * 23 4 2 44 43 H 1.08996 * 109.51001 * 119.93598 * 25 24 7 45 44 H 1.09004 * 109.50656 * 240.06683 * 25 24 7 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 1.2191 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 6 2.8535 -1.3997 -1.2520 6 6 3.5632 -2.7706 -1.2390 7 6 3.1354 -3.5466 0.0102 8 6 3.8062 -4.9217 0.0131 9 7 3.4993 -5.6190 -1.2430 10 1 3.8450 -5.0777 -2.0211 11 1 2.5004 -5.7323 -1.3293 12 6 4.1430 -6.9395 -1.2398 13 6 3.8286 -7.6545 -2.5287 14 6 2.8365 -8.6125 -2.5633 15 6 2.5472 -9.2702 -3.7460 16 6 3.2461 -8.9672 -4.9009 17 6 4.2442 -8.0146 -4.8765 18 6 4.5400 -7.3493 -3.6881 19 8 6.3943 -5.9523 -4.8373 20 8 5.9703 -5.5847 -2.4428 21 6 3.5542 -2.7695 1.2616 22 6 2.8534 -1.4008 1.2508 23 8 1.7151 -3.7075 0.0051 24 6 0.9861 -2.4783 -0.0011 25 1 2.2337 -1.3017 -2.1433 26 1 3.5983 -0.6040 -1.2356 27 1 4.6440 -2.6297 -1.2285 28 1 3.2753 -3.3275 -2.1307 29 1 3.4328 -5.5064 0.8538 30 1 4.8853 -4.7994 0.1065 31 1 3.7691 -7.5239 -0.3992 32 1 5.2221 -6.8174 -1.1463 33 1 2.2846 -8.8495 -1.6658 34 1 1.7699 -10.0198 -3.7685 35 1 3.0130 -9.4802 -5.8223 36 1 4.7919 -7.7816 -5.7777 37 1 7.0696 -5.2705 -4.7186 38 1 6.6806 -4.9331 -2.5209 39 1 3.2600 -3.3258 2.1517 40 1 4.6350 -2.6288 1.2587 41 1 3.5999 -0.6066 1.2339 42 1 2.2340 -1.3010 2.1421 43 1 0.3629 -2.4292 -0.8940 44 1 0.3560 -2.4242 0.8867 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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) 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 REAL300018648553.mol2 45 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 01:22:53 Heat of formation + Delta-G solvation = 14.162878 kcal Electronic energy + Delta-G solvation = -29053.141693 eV Core-core repulsion = 24900.992580 eV Total energy + Delta-G solvation = -4152.149114 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 308.173 amu Computer time = 1.26 seconds Orbital eigenvalues (eV) -42.78131 -41.47292 -40.05878 -39.06742 -35.57577 -34.99406 -34.42213 -33.12439 -32.75334 -32.51002 -32.12038 -31.97808 -28.35711 -26.90138 -25.97785 -24.21581 -23.96348 -23.69963 -22.78020 -21.11847 -19.87520 -18.93446 -18.18594 -17.83445 -17.74213 -17.46990 -16.98949 -16.79617 -16.60976 -15.95182 -15.73552 -15.71452 -15.43799 -15.23414 -15.02656 -14.76101 -14.68144 -14.37829 -14.28215 -13.80634 -13.73375 -13.68106 -13.33812 -13.26142 -13.11105 -12.88158 -12.80003 -12.73372 -12.16537 -11.53401 -11.32148 -11.13952 -11.08206 -10.76167 -10.72988 -10.51149 -10.48317 -10.37305 -10.09752 -9.57836 -6.53043 -3.01914 -0.78912 -0.43799 1.09560 2.00890 2.21589 2.45507 2.75159 2.83038 2.96142 3.15660 3.26953 3.30948 3.43946 3.49917 3.60594 3.65154 3.70853 3.74980 3.86831 3.94596 3.98968 4.07410 4.13077 4.15569 4.28417 4.29604 4.41881 4.45150 4.49042 4.55385 4.66012 4.68219 4.71752 4.79559 4.82349 4.86900 4.97859 4.99209 5.04502 5.09172 5.19463 5.19757 5.26223 5.90662 6.40954 6.59295 7.94013 8.19292 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.738 6.738 2 C 0.472 3.528 3 O -0.741 6.741 4 C -0.155 4.155 5 C -0.097 4.097 6 C -0.141 4.141 7 C 0.095 3.905 8 C 0.040 3.960 9 N -0.502 5.502 10 H 0.426 0.574 11 H 0.441 0.559 12 C 0.050 3.950 13 C -0.122 4.122 14 C -0.026 4.026 15 C -0.092 4.092 16 C -0.040 4.040 17 C -0.134 4.134 18 C 0.324 3.676 19 O -0.759 6.759 20 O -0.702 6.702 21 C -0.125 4.125 22 C -0.102 4.102 23 O -0.363 6.363 24 C 0.117 3.883 25 H 0.044 0.956 26 H 0.046 0.954 27 H 0.110 0.890 28 H 0.093 0.907 29 H 0.183 0.817 30 H 0.166 0.834 31 H 0.204 0.796 32 H 0.153 0.847 33 H 0.234 0.766 34 H 0.200 0.800 35 H 0.191 0.809 36 H 0.160 0.840 37 H 0.331 0.669 38 H 0.347 0.653 39 H 0.106 0.894 40 H 0.109 0.891 41 H 0.046 0.954 42 H 0.039 0.961 43 H 0.059 0.941 44 H 0.052 0.948 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.730 -40.375 -3.847 41.288 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 -0.657 6.657 2 C 0.312 3.688 3 O -0.659 6.659 4 C -0.157 4.157 5 C -0.135 4.135 6 C -0.178 4.178 7 C 0.055 3.945 8 C -0.083 4.083 9 N 0.003 4.997 10 H 0.262 0.738 11 H 0.275 0.725 12 C -0.071 4.071 13 C -0.123 4.123 14 C -0.043 4.043 15 C -0.109 4.109 16 C -0.057 4.057 17 C -0.151 4.151 18 C 0.317 3.683 19 O -0.589 6.589 20 O -0.536 6.536 21 C -0.163 4.163 22 C -0.140 4.140 23 O -0.282 6.282 24 C 0.041 3.959 25 H 0.063 0.937 26 H 0.064 0.936 27 H 0.129 0.871 28 H 0.111 0.889 29 H 0.200 0.800 30 H 0.184 0.816 31 H 0.221 0.779 32 H 0.171 0.829 33 H 0.250 0.750 34 H 0.217 0.783 35 H 0.208 0.792 36 H 0.177 0.823 37 H 0.165 0.835 38 H 0.186 0.814 39 H 0.124 0.876 40 H 0.127 0.873 41 H 0.065 0.935 42 H 0.058 0.942 43 H 0.077 0.923 44 H 0.071 0.929 Dipole moment (debyes) X Y Z Total from point charges 6.551 -41.359 -3.651 42.033 hybrid contribution 1.538 3.673 -1.006 4.107 sum 8.089 -37.685 -4.658 38.824 Atomic orbital electron populations 1.90603 1.20247 1.91604 1.63208 1.19228 0.86007 0.88701 0.74909 1.90610 1.74477 1.37651 1.63193 1.22037 0.97950 0.97085 0.98621 1.21565 0.97665 0.99405 0.94907 1.22598 1.02666 0.94187 0.98351 1.21854 0.82228 0.95285 0.95137 1.23712 1.06597 0.90925 0.87031 1.44243 1.20853 1.16047 1.18561 0.73771 0.72459 1.22810 1.05818 0.81339 0.97086 1.20640 0.97181 1.02027 0.92424 1.22322 0.90704 0.88769 1.02538 1.22447 0.98839 0.98837 0.90770 1.22022 0.89288 0.91352 1.03085 1.22135 0.99110 0.94990 0.98873 1.29094 0.68021 0.75196 0.95974 1.93410 1.59175 1.61127 1.45232 1.92977 1.58875 1.63925 1.37845 1.22252 1.02310 0.93071 0.98677 1.21517 0.97800 0.99801 0.94855 1.87671 1.16641 1.28751 1.95170 1.21901 0.91719 0.81252 1.01027 0.93734 0.93557 0.87137 0.88909 0.79977 0.81624 0.77884 0.82920 0.74975 0.78334 0.79164 0.82287 0.83454 0.81405 0.87570 0.87298 0.93513 0.94160 0.92320 0.92930 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.74 -38.59 16.94 19.08 0.32 -38.27 16 2 C 0.47 21.19 6.76 71.24 0.48 21.67 16 3 O -0.74 -40.14 17.79 19.04 0.34 -39.80 16 4 C -0.15 -3.34 0.72 -52.61 -0.04 -3.38 16 5 C -0.10 -1.30 5.09 31.17 0.16 -1.14 16 6 C -0.14 1.09 4.79 31.12 0.15 1.24 16 7 C 0.09 -1.32 0.89 -10.69 -0.01 -1.33 16 8 C 0.04 -1.28 4.68 86.30 0.40 -0.87 16 9 N -0.50 18.38 1.47 -517.92 -0.76 17.62 16 10 H 0.43 -13.29 5.03 -89.70 -0.45 -13.74 16 11 H 0.44 -18.04 8.24 -89.69 -0.74 -18.78 16 12 C 0.05 -1.96 4.64 85.56 0.40 -1.57 16 13 C -0.12 4.17 5.38 -19.65 -0.11 4.06 16 14 C -0.03 1.04 9.66 22.24 0.21 1.26 16 15 C -0.09 3.29 10.04 22.33 0.22 3.52 16 16 C -0.04 1.19 10.03 22.24 0.22 1.41 16 17 C -0.13 2.88 9.75 22.49 0.22 3.10 16 18 C 0.32 -7.04 9.76 22.82 0.22 -6.81 16 19 O -0.76 -3.64 17.25 -127.47 -2.20 -5.84 16 20 O -0.70 10.43 12.36 -127.47 -1.58 8.86 16 21 C -0.13 0.78 5.27 30.90 0.16 0.94 16 22 C -0.10 -1.47 5.02 30.96 0.16 -1.31 16 23 O -0.36 2.46 9.88 -148.98 -1.47 0.99 16 24 C 0.12 1.51 5.31 72.08 0.38 1.89 16 25 H 0.04 0.75 8.14 -2.39 -0.02 0.73 16 26 H 0.05 0.90 8.14 -2.39 -0.02 0.88 16 27 H 0.11 -1.28 8.14 -2.39 -0.02 -1.30 16 28 H 0.09 -1.35 6.57 -2.39 -0.02 -1.37 16 29 H 0.18 -7.23 8.14 -2.39 -0.02 -7.25 16 30 H 0.17 -5.80 8.14 -2.39 -0.02 -5.82 16 31 H 0.20 -10.19 8.00 -2.39 -0.02 -10.21 16 32 H 0.15 -5.16 5.77 -2.39 -0.01 -5.18 16 33 H 0.23 -11.38 8.03 -2.91 -0.02 -11.41 16 34 H 0.20 -8.00 8.06 -2.91 -0.02 -8.03 16 35 H 0.19 -6.20 8.06 -2.91 -0.02 -6.22 16 36 H 0.16 -2.48 7.77 -2.91 -0.02 -2.51 16 37 H 0.33 0.99 8.90 -74.06 -0.66 0.33 16 38 H 0.35 -4.21 8.90 -74.06 -0.66 -4.87 16 39 H 0.11 -1.14 8.14 -2.38 -0.02 -1.16 16 40 H 0.11 -1.22 8.14 -2.39 -0.02 -1.24 16 41 H 0.05 0.93 8.14 -2.39 -0.02 0.91 16 42 H 0.04 0.75 8.14 -2.39 -0.02 0.73 16 43 H 0.06 0.95 8.12 -2.39 -0.02 0.93 16 44 H 0.05 0.95 8.11 -2.38 -0.02 0.94 16 Total: 0.00 -122.42 346.33 -4.97 -127.39 By element: Atomic # 1 Polarization: -90.75 SS G_CDS: -2.86 Total: -93.61 kcal Atomic # 6 Polarization: 19.43 SS G_CDS: 3.24 Total: 22.67 kcal Atomic # 7 Polarization: 18.38 SS G_CDS: -0.76 Total: 17.62 kcal Atomic # 8 Polarization: -69.48 SS G_CDS: -4.58 Total: -74.07 kcal Total: -122.42 -4.97 -127.39 kcal The number of atoms in the molecule is 44 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. REAL300018648553.mol2 45 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 141.548 kcal (2) G-P(sol) polarization free energy of solvation -122.420 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 19.129 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.966 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -127.385 kcal (6) G-S(sol) free energy of system = (1) + (5) 14.163 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.26 seconds