Wall clock time and date at job start Fri Jan 17 2020 01:28:52 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 1.21922 * 1 3 3 O 1.21926 * 119.99776 * 2 1 4 4 C 1.50696 * 120.00167 * 180.02562 * 2 1 3 5 5 C 1.53006 * 115.55194 * 25.58128 * 4 2 1 6 6 N 1.46902 * 109.46626 * 34.27842 * 5 4 2 7 7 H 1.00897 * 109.47364 * 60.00010 * 6 5 4 8 8 H 1.00903 * 109.47361 * 299.99599 * 6 5 4 9 9 C 1.46906 * 109.46900 * 180.02562 * 6 5 4 10 10 C 1.50699 * 109.47140 * 180.02562 * 9 6 5 11 11 C 1.38371 * 119.87540 * 269.72528 * 10 9 6 12 12 C 1.37972 * 120.11662 * 179.76785 * 11 10 9 13 13 C 1.39387 * 119.88172 * 0.53009 * 12 11 10 14 Xx 1.57003 * 120.12679 * 179.70335 * 13 12 11 15 14 O 1.41997 * 120.00143 * 180.02562 * 14 13 12 16 15 O 1.42000 * 119.99300 * 0.02562 * 14 13 12 17 16 C 1.39396 * 119.75527 * 359.72166 * 13 12 11 18 17 C 1.37973 * 119.87481 * 0.02562 * 17 13 12 19 18 C 1.52996 * 117.50157 * 171.25614 * 4 2 1 20 19 C 1.52992 * 60.00271 * 107.51197 * 19 4 2 21 20 H 1.09005 * 117.49662 * 252.51296 * 20 19 4 22 21 C 1.53002 * 117.49890 * 107.49115 * 20 19 4 23 22 F 1.39898 * 109.47110 * 351.37648 * 22 20 19 24 23 F 1.39904 * 109.46872 * 111.37798 * 22 20 19 25 24 F 1.39899 * 109.47206 * 231.37505 * 22 20 19 26 25 H 1.09000 * 109.47050 * 274.28018 * 5 4 2 27 26 H 1.08993 * 109.46955 * 154.28189 * 5 4 2 28 27 H 1.09004 * 109.47040 * 300.00066 * 9 6 5 29 28 H 1.09000 * 109.47033 * 60.00018 * 9 6 5 30 29 H 1.08002 * 119.93941 * 0.02562 * 11 10 9 31 30 H 1.08003 * 120.05778 * 180.23140 * 12 11 10 32 31 H 0.96703 * 113.99637 * 180.02562 * 15 14 13 33 32 H 0.96709 * 113.99557 * 180.02562 * 16 14 13 34 33 H 1.08002 * 120.06314 * 179.97438 * 17 13 12 35 34 H 1.08002 * 119.93574 * 179.97438 * 18 17 13 36 35 H 1.09002 * 117.49970 * 215.00449 * 19 4 2 37 36 H 1.09008 * 117.49328 * 359.97438 * 19 4 2 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 1.0559 0.0000 4 6 1.9727 -1.3050 -0.0006 5 6 1.2245 -2.4989 -0.5972 6 7 0.3749 -2.0405 -1.7044 7 1 0.9500 -1.6145 -2.4156 8 1 -0.2905 -1.3644 -1.3603 9 6 -0.3441 -3.1866 -2.2769 10 6 -1.2152 -2.7165 -3.4132 11 6 -2.5187 -2.3239 -3.1656 12 6 -3.3191 -1.8881 -4.2014 13 6 -2.8160 -1.8542 -5.5009 14 8 -3.2089 -1.3330 -8.0078 15 8 -5.0604 -0.9573 -6.4329 16 6 -1.5037 -2.2558 -5.7453 17 6 -0.7105 -2.6849 -4.7011 18 6 3.4876 -1.2461 -0.2069 19 6 2.9158 -1.5773 1.1730 20 1 2.9913 -0.8124 1.9459 21 6 3.0385 -3.0225 1.6602 22 9 3.5051 -3.8285 0.6163 23 9 3.9374 -3.0790 2.7307 24 9 1.7850 -3.4814 2.0792 25 1 0.6031 -2.9590 0.1712 26 1 1.9431 -3.2292 -0.9688 27 1 0.3743 -3.9173 -2.6485 28 1 -0.9655 -3.6464 -1.5084 29 1 -2.9090 -2.3548 -2.1590 30 1 -4.3353 -1.5784 -4.0065 31 1 -3.8411 -1.0181 -8.6683 32 1 -5.5407 -0.6740 -7.2231 33 1 -1.1089 -2.2319 -6.7503 34 1 0.3063 -2.9966 -4.8895 35 1 3.9511 -2.0577 -0.7677 36 1 3.9391 -0.2633 -0.3426 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300018687923.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 01:28:52 Heat of formation + Delta-G solvation = -64.690437 kcal Electronic energy + Delta-G solvation = -27389.088393 eV Core-core repulsion = 22583.141586 eV Total energy + Delta-G solvation = -4805.946806 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 306.114 amu Computer time = 0.74 seconds Orbital eigenvalues (eV) -51.18957 -48.70117 -48.65131 -42.17982 -40.92830 -39.22950 -37.73644 -35.22045 -33.38724 -33.11903 -32.95336 -32.62241 -29.24902 -27.69921 -26.46611 -24.46080 -24.41867 -22.94825 -22.71237 -20.29453 -19.88445 -19.51068 -19.32499 -18.97014 -17.86733 -17.54494 -16.96018 -16.73721 -16.38761 -16.24661 -15.98778 -15.71638 -15.63526 -15.54031 -15.41183 -15.33552 -15.12478 -15.02151 -14.82836 -14.81608 -14.59502 -14.24436 -13.90748 -13.78643 -13.63454 -13.35938 -12.70101 -12.65551 -12.06655 -11.46376 -11.41331 -11.30931 -10.91918 -10.79338 -10.60644 -10.48231 -10.31163 -9.90981 -6.69265 -2.91803 -0.95664 -0.43023 1.04099 1.53242 1.79313 1.91837 2.56628 2.62755 2.71560 2.82802 2.89789 3.05697 3.07715 3.15865 3.26252 3.29220 3.47721 3.51298 3.61361 3.71015 3.85991 3.98535 4.12266 4.18378 4.30402 4.32650 4.45946 4.51070 4.51866 4.55159 4.64095 4.73300 4.81391 4.99695 5.01340 6.27915 6.46038 7.79810 8.04491 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.702 6.702 2 C 0.503 3.497 3 O -0.709 6.709 4 C -0.194 4.194 5 C 0.048 3.952 6 N -0.505 5.505 7 H 0.435 0.565 8 H 0.432 0.568 9 C 0.050 3.950 10 C -0.113 4.113 11 C -0.025 4.025 12 C -0.122 4.122 13 C 0.329 3.671 14 O -0.742 6.742 15 O -0.752 6.752 16 C -0.116 4.116 17 C -0.013 4.013 18 C -0.102 4.102 19 C -0.206 4.206 20 H 0.122 0.878 21 C 0.495 3.505 22 F -0.164 7.164 23 F -0.188 7.188 24 F -0.177 7.177 25 H 0.144 0.856 26 H 0.178 0.822 27 H 0.199 0.801 28 H 0.173 0.827 29 H 0.212 0.788 30 H 0.167 0.833 31 H 0.335 0.665 32 H 0.333 0.667 33 H 0.177 0.823 34 H 0.236 0.764 35 H 0.163 0.837 36 H 0.100 0.900 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.670 -17.133 -1.287 18.093 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 -0.620 6.620 2 C 0.340 3.660 3 O -0.623 6.623 4 C -0.197 4.197 5 C -0.076 4.076 6 N -0.007 5.007 7 H 0.267 0.733 8 H 0.275 0.725 9 C -0.070 4.070 10 C -0.113 4.113 11 C -0.042 4.042 12 C -0.140 4.140 13 C 0.323 3.677 14 O -0.574 6.574 15 O -0.583 6.583 16 C -0.133 4.133 17 C -0.030 4.030 18 C -0.139 4.139 19 C -0.226 4.226 20 H 0.140 0.860 21 C 0.441 3.559 22 F -0.146 7.146 23 F -0.169 7.169 24 F -0.158 7.158 25 H 0.162 0.838 26 H 0.195 0.805 27 H 0.216 0.784 28 H 0.191 0.809 29 H 0.228 0.772 30 H 0.184 0.816 31 H 0.170 0.830 32 H 0.168 0.832 33 H 0.194 0.806 34 H 0.252 0.748 35 H 0.180 0.820 36 H 0.118 0.882 Dipole moment (debyes) X Y Z Total from point charges 6.368 -17.548 0.037 18.667 hybrid contribution -1.975 1.810 -1.825 3.242 sum 4.392 -15.738 -1.788 16.437 Atomic orbital electron populations 1.90531 1.17952 1.90023 1.63461 1.18085 0.85782 0.86276 0.75814 1.90817 1.74336 1.36302 1.60891 1.23232 0.95094 0.99696 1.01707 1.23234 0.97585 0.95285 0.91447 1.44427 1.19578 1.19499 1.17200 0.73266 0.72475 1.22867 0.99622 0.87933 0.96586 1.20409 0.94692 1.00559 0.95682 1.21860 0.91699 0.92748 0.97924 1.22028 1.05568 1.00893 0.85487 1.29147 0.76696 1.01242 0.60587 1.93369 1.38047 1.90865 1.35150 1.93390 1.44074 1.91537 1.29324 1.22177 0.87070 0.98604 1.05448 1.21984 1.01065 0.93391 0.86536 1.23498 0.92226 1.05859 0.92268 1.23233 1.09688 0.93163 0.96543 0.86016 1.19298 0.73557 0.87688 0.75339 1.93160 1.88694 1.75701 1.57021 1.93210 1.68814 1.96904 1.57975 1.93201 1.41582 1.90470 1.90581 0.83802 0.80465 0.78383 0.80905 0.77171 0.81570 0.83031 0.83190 0.80582 0.74787 0.81972 0.88193 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -0.70 -9.92 15.20 19.05 0.29 -9.63 16 2 C 0.50 6.09 7.21 71.23 0.51 6.60 16 3 O -0.71 -18.72 17.19 19.04 0.33 -18.39 16 4 C -0.19 1.30 2.46 -52.93 -0.13 1.17 16 5 C 0.05 -1.19 4.17 86.31 0.36 -0.83 16 6 N -0.51 16.03 1.48 -517.91 -0.77 15.26 16 7 H 0.43 -15.49 8.66 -89.70 -0.78 -16.27 16 8 H 0.43 -9.80 5.72 -89.69 -0.51 -10.31 16 9 C 0.05 -2.05 5.50 85.56 0.47 -1.58 16 10 C -0.11 3.67 5.36 -19.80 -0.11 3.57 16 11 C -0.02 0.63 9.68 22.24 0.22 0.84 16 12 C -0.12 1.49 9.75 22.48 0.22 1.71 16 13 C 0.33 -1.53 9.80 22.83 0.22 -1.31 16 14 O -0.74 -13.72 17.25 -127.47 -2.20 -15.92 16 15 O -0.75 -15.10 17.25 -127.47 -2.20 -17.29 16 16 C -0.12 1.81 9.75 22.49 0.22 2.03 16 17 C -0.01 0.38 9.68 22.24 0.22 0.60 16 18 C -0.10 0.80 9.08 30.59 0.28 1.08 16 19 C -0.21 0.66 5.60 -10.80 -0.06 0.60 16 20 H 0.12 0.50 8.14 -2.38 -0.02 0.48 16 21 C 0.50 -3.34 2.90 71.98 0.21 -3.13 16 22 F -0.16 2.16 14.36 44.97 0.65 2.81 16 23 F -0.19 0.07 17.32 44.97 0.78 0.85 16 24 F -0.18 1.23 15.73 44.97 0.71 1.94 16 25 H 0.14 -3.70 6.92 -2.39 -0.02 -3.71 16 26 H 0.18 -6.13 6.68 -2.39 -0.02 -6.15 16 27 H 0.20 -9.93 8.08 -2.38 -0.02 -9.95 16 28 H 0.17 -7.64 8.08 -2.39 -0.02 -7.66 16 29 H 0.21 -6.56 8.06 -2.91 -0.02 -6.58 16 30 H 0.17 -1.26 7.77 -2.91 -0.02 -1.28 16 31 H 0.33 5.35 8.90 -74.06 -0.66 4.69 16 32 H 0.33 5.73 8.90 -74.05 -0.66 5.07 16 33 H 0.18 -2.24 7.77 -2.91 -0.02 -2.27 16 34 H 0.24 -9.65 8.06 -2.91 -0.02 -9.67 16 35 H 0.16 -2.93 7.13 -2.39 -0.02 -2.95 16 36 H 0.10 -0.02 7.69 -2.38 -0.02 -0.04 16 Total: 0.00 -93.01 323.30 -2.62 -95.63 By element: Atomic # 1 Polarization: -63.77 SS G_CDS: -2.83 Total: -66.60 kcal Atomic # 6 Polarization: 8.72 SS G_CDS: 2.63 Total: 11.35 kcal Atomic # 7 Polarization: 16.03 SS G_CDS: -0.77 Total: 15.26 kcal Atomic # 8 Polarization: -57.46 SS G_CDS: -3.78 Total: -61.24 kcal Atomic # 9 Polarization: 3.47 SS G_CDS: 2.13 Total: 5.60 kcal Total: -93.01 -2.62 -95.63 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. REAL300018687923.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 30.938 kcal (2) G-P(sol) polarization free energy of solvation -93.012 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -62.074 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.617 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -95.628 kcal (6) G-S(sol) free energy of system = (1) + (5) -64.690 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.74 seconds