Wall clock time and date at job start Fri Jan 17 2020 01:26:21 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 1.21918 * 120.00111 * 2 1 4 4 C 1.50704 * 119.99622 * 180.02562 * 2 1 3 5 5 C 1.53006 * 109.47100 * 64.88696 * 4 2 1 6 6 C 1.52994 * 109.47123 * 65.61179 * 5 4 2 7 7 C 1.53010 * 109.46773 * 174.97236 * 6 5 4 8 8 C 1.52994 * 109.46773 * 179.97438 * 7 6 5 9 9 N 1.46910 * 109.46766 * 180.02562 * 8 7 6 10 10 H 1.00893 * 109.47038 * 59.99689 * 9 8 7 11 11 H 1.00899 * 109.46899 * 299.99764 * 9 8 7 12 12 C 1.46903 * 109.47080 * 179.97438 * 9 8 7 13 13 C 1.50694 * 109.47259 * 179.97438 * 12 9 8 14 14 C 1.37949 * 120.06405 * 260.00120 * 13 12 9 15 15 C 1.38397 * 120.12279 * 179.69886 * 14 13 12 16 16 C 1.38352 * 120.24350 * 0.27842 * 15 14 13 17 17 C 1.38000 * 120.11972 * 359.97438 * 16 15 14 18 18 C 1.39363 * 119.87897 * 0.02562 * 17 16 15 19 Xx 1.57001 * 120.12418 * 179.97438 * 18 17 16 20 19 O 1.42002 * 119.99756 * 359.97438 * 19 18 17 21 20 O 1.41994 * 120.00426 * 180.02562 * 19 18 17 22 21 C 1.52998 * 109.47177 * 304.88354 * 4 2 1 23 22 C 1.53005 * 109.46818 * 293.88961 * 22 4 2 24 23 F 1.39902 * 109.46812 * 65.47784 * 23 22 4 25 24 F 1.39898 * 109.46760 * 185.47512 * 23 22 4 26 25 F 1.39892 * 109.47318 * 305.47624 * 23 22 4 27 26 H 1.09000 * 109.46833 * 184.88318 * 4 2 1 28 27 H 1.08996 * 109.46547 * 305.61039 * 5 4 2 29 28 H 1.09007 * 109.46695 * 185.61469 * 5 4 2 30 29 H 1.08997 * 109.47478 * 54.97515 * 6 5 4 31 30 H 1.08999 * 109.47184 * 294.96678 * 6 5 4 32 31 H 1.08997 * 109.46891 * 59.99919 * 7 6 5 33 32 H 1.08999 * 109.46810 * 299.99671 * 7 6 5 34 33 H 1.08997 * 109.47478 * 60.00279 * 8 7 6 35 34 H 1.09004 * 109.47598 * 299.99574 * 8 7 6 36 35 H 1.09004 * 109.46933 * 59.99510 * 12 9 8 37 36 H 1.09001 * 109.46751 * 300.00129 * 12 9 8 38 37 H 1.08001 * 119.93867 * 359.97438 * 14 13 12 39 38 H 1.07993 * 119.87928 * 180.25315 * 15 14 13 40 39 H 1.07998 * 119.94174 * 179.97438 * 16 15 14 41 40 H 1.08005 * 120.05902 * 180.02562 * 17 16 15 42 41 H 0.96697 * 114.00361 * 179.97438 * 20 19 18 43 42 H 0.96693 * 114.00512 * 179.97438 * 21 19 18 44 43 H 1.09000 * 109.47241 * 53.89184 * 22 4 2 45 44 H 1.09003 * 109.46750 * 173.89429 * 22 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 1.0558 0.0000 4 6 1.9727 -1.3052 -0.0006 5 6 1.6974 -2.0524 -1.3071 6 6 2.2822 -1.2622 -2.4794 7 6 2.1180 -2.0678 -3.7699 8 6 2.7022 -1.2774 -4.9423 9 7 2.5440 -2.0506 -6.1814 10 1 1.5639 -2.2233 -6.3472 11 1 3.0303 -2.9303 -6.0932 12 6 3.1044 -1.2914 -7.3073 13 6 2.9427 -2.0848 -8.5782 14 6 4.0071 -2.8002 -9.0864 15 6 3.8582 -3.5343 -10.2501 16 6 2.6441 -3.5506 -10.9133 17 6 1.5741 -2.8344 -10.4166 18 6 1.7184 -2.0934 -9.2451 19 8 -0.7421 -1.2905 -9.3541 20 8 0.6551 -0.5216 -7.4818 21 6 1.5132 -2.1598 1.1823 22 6 1.9253 -1.4828 2.4911 23 9 1.2337 -0.2745 2.6289 24 9 1.6170 -2.3219 3.5672 25 9 3.3016 -1.2331 2.4738 26 1 3.0411 -1.1079 0.0870 27 1 0.6215 -2.1618 -1.4433 28 1 2.1606 -3.0383 -1.2663 29 1 3.3409 -1.0757 -2.2998 30 1 1.7569 -0.3119 -2.5751 31 1 1.0592 -2.2544 -3.9495 32 1 2.6433 -3.0181 -3.6742 33 1 3.7609 -1.0905 -4.7629 34 1 2.1765 -0.3272 -5.0379 35 1 4.1632 -1.1044 -7.1282 36 1 2.5786 -0.3413 -7.4022 37 1 4.9571 -2.7910 -8.5728 38 1 4.6929 -4.0962 -10.6423 39 1 2.5334 -4.1248 -11.8212 40 1 0.6266 -2.8481 -10.9348 41 1 -1.4280 -0.7586 -8.9279 42 1 -0.1454 -0.0522 -7.2099 43 1 0.4288 -2.2664 1.1541 44 1 1.9768 -3.1444 1.1209 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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 REAL300018669110.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 01:26:21 Heat of formation + Delta-G solvation = -116.733903 kcal Electronic energy + Delta-G solvation = -31105.021951 eV Core-core repulsion = 25958.431654 eV Total energy + Delta-G solvation = -5146.590297 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 336.161 amu Computer time = 1.34 seconds Orbital eigenvalues (eV) -51.12658 -48.63808 -48.60514 -41.85347 -40.24110 -39.93289 -36.72479 -34.94775 -34.59424 -33.29238 -33.18127 -32.57431 -32.16756 -30.36726 -27.73020 -26.45616 -24.24414 -24.01090 -23.61555 -22.98822 -22.10764 -20.11379 -20.00998 -19.49812 -19.27442 -18.36454 -18.29773 -17.35986 -17.13422 -17.01205 -16.84924 -16.15953 -15.99509 -15.81811 -15.72343 -15.66366 -15.42758 -15.33984 -15.08723 -15.03888 -14.82136 -14.78334 -14.69640 -14.41364 -14.20991 -13.98515 -13.76405 -13.60386 -13.47530 -13.25283 -13.09884 -12.76785 -12.60979 -12.31398 -11.93332 -11.77742 -11.55973 -11.38646 -11.22754 -10.79397 -10.77131 -10.29614 -10.18123 -10.17703 -9.43723 -6.61675 -3.03355 -0.83182 -0.47315 1.09712 1.80375 1.97051 2.39984 2.71253 2.81093 2.92145 2.98276 3.08977 3.17528 3.25152 3.33473 3.36048 3.60881 3.66114 3.81368 3.83223 3.87495 3.91436 4.03919 4.17705 4.22141 4.35265 4.40291 4.42844 4.43571 4.52827 4.57487 4.58312 4.67459 4.75836 4.84322 4.84937 4.90838 4.96289 5.01768 5.12787 5.17644 5.37735 5.45004 6.28075 6.47562 8.17158 8.42947 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.735 6.735 2 C 0.482 3.518 3 O -0.746 6.746 4 C -0.156 4.156 5 C -0.090 4.090 6 C -0.118 4.118 7 C -0.133 4.133 8 C 0.012 3.988 9 N -0.485 5.485 10 H 0.428 0.572 11 H 0.445 0.555 12 C 0.047 3.953 13 C -0.119 4.119 14 C -0.023 4.023 15 C -0.088 4.088 16 C -0.038 4.038 17 C -0.131 4.131 18 C 0.323 3.677 19 O -0.756 6.756 20 O -0.716 6.716 21 C -0.139 4.139 22 C 0.438 3.562 23 F -0.203 7.203 24 F -0.185 7.185 25 F -0.188 7.188 26 H 0.079 0.921 27 H 0.049 0.951 28 H 0.114 0.886 29 H 0.081 0.919 30 H 0.019 0.981 31 H 0.074 0.926 32 H 0.129 0.871 33 H 0.166 0.834 34 H 0.103 0.897 35 H 0.200 0.800 36 H 0.135 0.865 37 H 0.236 0.764 38 H 0.203 0.797 39 H 0.194 0.806 40 H 0.160 0.840 41 H 0.332 0.668 42 H 0.342 0.658 43 H 0.100 0.900 44 H 0.156 0.844 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 19.280 -21.860 -36.613 46.798 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 -0.653 6.653 2 C 0.322 3.678 3 O -0.665 6.665 4 C -0.177 4.177 5 C -0.128 4.128 6 C -0.156 4.156 7 C -0.170 4.170 8 C -0.111 4.111 9 N 0.021 4.979 10 H 0.263 0.737 11 H 0.281 0.719 12 C -0.075 4.075 13 C -0.119 4.119 14 C -0.040 4.040 15 C -0.105 4.105 16 C -0.055 4.055 17 C -0.149 4.149 18 C 0.317 3.683 19 O -0.586 6.586 20 O -0.550 6.550 21 C -0.177 4.177 22 C 0.385 3.615 23 F -0.185 7.185 24 F -0.167 7.167 25 F -0.169 7.169 26 H 0.098 0.902 27 H 0.068 0.932 28 H 0.133 0.867 29 H 0.100 0.900 30 H 0.038 0.962 31 H 0.093 0.907 32 H 0.148 0.852 33 H 0.183 0.817 34 H 0.121 0.879 35 H 0.217 0.783 36 H 0.152 0.848 37 H 0.252 0.748 38 H 0.220 0.780 39 H 0.211 0.789 40 H 0.177 0.823 41 H 0.166 0.834 42 H 0.180 0.820 43 H 0.118 0.882 44 H 0.173 0.827 Dipole moment (debyes) X Y Z Total from point charges 20.375 -21.987 -37.105 47.701 hybrid contribution -3.183 1.898 1.381 3.955 sum 17.191 -20.089 -35.724 44.445 Atomic orbital electron populations 1.90598 1.20155 1.91388 1.63198 1.18981 0.85962 0.88188 0.74662 1.90610 1.74524 1.37858 1.63484 1.22210 1.00839 0.97523 0.97106 1.21364 1.01294 0.99297 0.90826 1.21386 1.01770 0.97804 0.94624 1.21904 1.03412 1.00404 0.91313 1.23580 1.09230 0.97146 0.81140 1.43953 1.21566 1.18819 1.13599 0.73743 0.71901 1.22679 1.07782 0.96997 0.80009 1.20608 0.86152 1.04097 1.01076 1.22322 0.96049 0.90150 0.95489 1.22480 0.98462 0.96097 0.93414 1.22053 0.88081 0.94531 1.00836 1.22161 1.03538 0.95710 0.93454 1.29099 0.59362 0.86778 0.93108 1.93373 1.38209 1.72341 1.54726 1.92954 1.31363 1.71667 1.59063 1.22825 1.05616 1.01396 0.87845 1.21199 0.74545 0.77138 0.88664 1.93219 1.79793 1.49039 1.96437 1.93147 1.92857 1.70936 1.59747 1.93116 1.32221 1.94681 1.96891 0.90250 0.93199 0.86732 0.90021 0.96229 0.90724 0.85234 0.81670 0.87851 0.78259 0.84791 0.74770 0.77986 0.78915 0.82277 0.83370 0.81959 0.88167 0.82653 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 -37.14 17.46 19.05 0.33 -36.81 16 2 C 0.48 20.56 3.92 71.24 0.28 20.84 16 3 O -0.75 -39.04 17.98 19.06 0.34 -38.70 16 4 C -0.16 -3.51 2.14 -11.54 -0.02 -3.54 16 5 C -0.09 -0.66 4.66 30.59 0.14 -0.52 16 6 C -0.12 0.06 4.95 30.60 0.15 0.21 16 7 C -0.13 2.72 5.44 30.60 0.17 2.89 16 8 C 0.01 -0.36 5.37 86.30 0.46 0.10 16 9 N -0.49 19.28 1.60 -517.92 -0.83 18.46 16 10 H 0.43 -14.67 7.09 -89.70 -0.64 -15.31 16 11 H 0.45 -22.42 8.67 -89.69 -0.78 -23.20 16 12 C 0.05 -1.77 4.65 85.55 0.40 -1.37 16 13 C -0.12 4.16 5.38 -19.65 -0.11 4.05 16 14 C -0.02 0.97 9.66 22.24 0.21 1.19 16 15 C -0.09 3.38 10.04 22.33 0.22 3.60 16 16 C -0.04 1.20 10.03 22.24 0.22 1.43 16 17 C -0.13 3.01 9.75 22.48 0.22 3.23 16 18 C 0.32 -7.10 9.76 22.83 0.22 -6.88 16 19 O -0.76 -4.87 17.25 -127.47 -2.20 -7.07 16 20 O -0.72 6.43 12.39 -127.47 -1.58 4.85 16 21 C -0.14 -2.52 4.78 30.60 0.15 -2.37 16 22 C 0.44 10.88 3.14 71.98 0.23 11.10 16 23 F -0.20 -7.51 15.36 44.97 0.69 -6.82 16 24 F -0.19 -3.83 17.32 44.97 0.78 -3.06 16 25 F -0.19 -4.46 16.48 44.97 0.74 -3.72 16 26 H 0.08 1.72 7.46 -2.39 -0.02 1.70 16 27 H 0.05 0.61 8.05 -2.39 -0.02 0.59 16 28 H 0.11 -0.48 8.14 -2.38 -0.02 -0.50 16 29 H 0.08 -0.23 8.14 -2.39 -0.02 -0.25 16 30 H 0.02 0.23 7.56 -2.39 -0.02 0.21 16 31 H 0.07 -1.30 8.14 -2.39 -0.02 -1.32 16 32 H 0.13 -3.80 8.14 -2.39 -0.02 -3.82 16 33 H 0.17 -6.09 8.14 -2.39 -0.02 -6.11 16 34 H 0.10 -2.35 8.14 -2.38 -0.02 -2.37 16 35 H 0.20 -9.62 8.00 -2.39 -0.02 -9.64 16 36 H 0.13 -3.73 5.74 -2.39 -0.01 -3.75 16 37 H 0.24 -12.13 8.03 -2.91 -0.02 -12.15 16 38 H 0.20 -8.78 8.06 -2.91 -0.02 -8.81 16 39 H 0.19 -6.77 8.06 -2.91 -0.02 -6.79 16 40 H 0.16 -2.68 7.77 -2.91 -0.02 -2.70 16 41 H 0.33 1.82 8.90 -74.06 -0.66 1.16 16 42 H 0.34 -1.55 8.90 -74.06 -0.66 -2.20 16 43 H 0.10 2.10 7.86 -2.39 -0.02 2.08 16 44 H 0.16 0.86 8.14 -2.39 -0.02 0.84 16 Total: 0.00 -129.38 376.67 -1.84 -131.22 By element: Atomic # 1 Polarization: -89.25 SS G_CDS: -3.07 Total: -92.32 kcal Atomic # 6 Polarization: 31.01 SS G_CDS: 2.95 Total: 33.96 kcal Atomic # 7 Polarization: 19.28 SS G_CDS: -0.83 Total: 18.46 kcal Atomic # 8 Polarization: -74.62 SS G_CDS: -3.10 Total: -77.72 kcal Atomic # 9 Polarization: -15.80 SS G_CDS: 2.21 Total: -13.59 kcal Total: -129.38 -1.84 -131.22 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. REAL300018669110.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 14.488 kcal (2) G-P(sol) polarization free energy of solvation -129.381 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -114.893 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.841 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -131.222 kcal (6) G-S(sol) free energy of system = (1) + (5) -116.734 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.34 seconds