Wall clock time and date at job start Thu Jan 16 2020 23:36:14 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 1.21919 * 1 3 3 O 1.21918 * 120.00290 * 2 1 4 4 C 1.50700 * 119.99519 * 179.97438 * 2 1 3 5 5 C 1.53004 * 109.47266 * 90.00306 * 4 2 1 6 6 C 1.53001 * 109.47041 * 63.91287 * 5 4 2 7 7 C 1.53209 * 109.53433 * 185.60861 * 6 5 4 8 8 C 1.53177 * 109.03839 * 183.12001 * 7 6 5 9 9 C 1.53096 * 109.16521 * 56.98271 * 8 7 6 10 10 O 1.42907 * 109.41159 * 302.39096 * 9 8 7 11 11 C 1.42902 * 114.10025 * 61.15539 * 10 9 8 12 12 N 1.46898 * 109.47429 * 329.99821 * 4 2 1 13 13 H 1.00907 * 109.46946 * 53.89487 * 12 4 2 14 14 H 1.00899 * 109.47223 * 173.88822 * 12 4 2 15 15 C 1.46891 * 109.47314 * 293.89518 * 12 4 2 16 16 C 1.50695 * 109.47474 * 179.97438 * 15 12 4 17 17 C 1.38369 * 119.87600 * 269.72395 * 16 15 12 18 18 C 1.37979 * 120.11990 * 179.76400 * 17 16 15 19 19 C 1.39390 * 119.87699 * 0.53272 * 18 17 16 20 Xx 1.56998 * 120.12199 * 179.70581 * 19 18 17 21 20 O 1.41998 * 120.00263 * 180.02562 * 20 19 18 22 21 O 1.42004 * 119.99916 * 0.02562 * 20 19 18 23 22 C 1.39391 * 119.75859 * 359.72106 * 19 18 17 24 23 C 1.37979 * 119.87460 * 0.02562 * 23 19 18 25 24 H 1.09006 * 109.46793 * 209.99654 * 4 2 1 26 25 H 1.09002 * 109.46811 * 303.91504 * 5 4 2 27 26 H 1.08997 * 109.47260 * 183.91457 * 5 4 2 28 27 H 1.08992 * 109.57672 * 305.76806 * 6 5 4 29 28 H 1.08998 * 109.54032 * 63.24982 * 7 6 5 30 29 H 1.08998 * 109.61065 * 303.02983 * 7 6 5 31 30 H 1.08996 * 109.52862 * 297.07448 * 8 7 6 32 31 H 1.09007 * 109.51871 * 176.88093 * 8 7 6 33 32 H 1.08998 * 109.48076 * 182.40421 * 9 8 7 34 33 H 1.09005 * 109.48047 * 62.36709 * 9 8 7 35 34 H 1.09000 * 109.48055 * 58.82601 * 11 10 9 36 35 H 1.09000 * 109.47933 * 178.84198 * 11 10 9 37 36 H 1.09009 * 109.47119 * 299.99917 * 15 12 4 38 37 H 1.09005 * 109.47255 * 59.99575 * 15 12 4 39 38 H 1.08004 * 119.94357 * 0.02562 * 17 16 15 40 39 H 1.08003 * 120.06399 * 180.23976 * 18 17 16 41 40 H 0.96696 * 114.00530 * 179.97438 * 21 20 19 42 41 H 0.96700 * 113.99911 * 180.02562 * 22 20 19 43 42 H 1.07995 * 120.06346 * 180.02562 * 23 19 18 44 43 H 1.07995 * 119.93844 * 180.02562 * 24 23 19 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 1.9726 -1.3052 0.0006 5 6 2.2276 -1.7475 -1.4417 6 6 3.1357 -0.7294 -2.1344 7 6 3.2788 -1.0948 -3.6154 8 6 4.2510 -0.1152 -4.2800 9 6 5.5903 -0.1560 -3.5395 10 8 5.3815 0.1630 -2.1623 11 6 4.5182 -0.7465 -1.4770 12 7 1.1787 -2.3286 0.6935 13 1 0.2596 -2.3785 0.2799 14 1 1.6354 -3.2242 0.6071 15 6 1.0577 -1.9756 2.1143 16 6 0.2427 -3.0252 2.8251 17 6 -1.1309 -2.8861 2.9168 18 6 -1.8825 -3.8465 3.5622 19 6 -1.2544 -4.9527 4.1321 20 8 -1.4607 -7.1710 5.4539 21 8 -3.5137 -5.9081 4.9646 22 6 0.1303 -5.0850 4.0413 23 6 0.8715 -4.1212 3.3890 24 1 2.9251 -1.1746 0.5143 25 1 1.2793 -1.8108 -1.9754 26 1 2.7107 -2.7246 -1.4421 27 1 2.7023 0.2666 -2.0453 28 1 2.3059 -1.0300 -4.1025 29 1 3.6652 -2.1099 -3.7061 30 1 3.8401 0.8933 -4.2342 31 1 4.4015 -0.4014 -5.3210 32 1 6.2724 0.5702 -3.9816 33 1 6.0200 -1.1545 -3.6202 34 1 4.9338 -1.7527 -1.5308 35 1 4.4282 -0.4457 -0.4332 36 1 2.0505 -1.9217 2.5611 37 1 0.5643 -1.0081 2.2076 38 1 -1.6161 -2.0264 2.4787 39 1 -2.9550 -3.7390 3.6299 40 1 -2.0650 -7.7882 5.8885 41 1 -3.9493 -6.6292 5.4394 42 1 0.6220 -5.9403 4.4807 43 1 1.9443 -4.2229 3.3176 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) 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 REAL300018120313.mol2 44 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:36:14 Heat of formation + Delta-G solvation = -2.856589 kcal Electronic energy + Delta-G solvation = -26150.358928 eV Core-core repulsion = 22125.697936 eV Total energy + Delta-G solvation = -4024.660993 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 296.173 amu Computer time = 0.98 seconds Orbital eigenvalues (eV) -42.42961 -40.92522 -40.05519 -38.64228 -35.89853 -35.08644 -33.83748 -33.22178 -32.96560 -32.72663 -32.61081 -29.74310 -26.98085 -26.14692 -25.76980 -24.44562 -23.30398 -22.62053 -21.37122 -20.68806 -19.48389 -18.49448 -17.79473 -17.29742 -16.95436 -16.85540 -16.69063 -16.26687 -16.14361 -15.92239 -15.71881 -15.60450 -15.34124 -15.32637 -15.06435 -14.99625 -14.57228 -14.38963 -13.75070 -13.62807 -13.56353 -13.49659 -13.13573 -12.70368 -12.57562 -12.11823 -11.95665 -11.54456 -11.40166 -11.29450 -11.16196 -10.92870 -10.80813 -10.51400 -10.38955 -10.30027 -10.29208 -9.81991 -6.67268 -2.93049 -0.97207 -0.44966 1.03247 1.83141 2.54690 2.67203 2.71165 2.99975 3.03806 3.07324 3.17589 3.25396 3.44724 3.49956 3.74771 3.81740 3.87498 3.93183 4.00246 4.04693 4.18643 4.23083 4.30197 4.33538 4.41733 4.46399 4.50346 4.53055 4.57182 4.61539 4.67543 4.73116 4.79336 4.83016 4.85260 4.98746 5.00463 5.10332 5.14174 5.23633 5.47700 6.29452 6.35756 6.47765 7.94991 8.09245 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.712 6.712 2 C 0.474 3.526 3 O -0.707 6.707 4 C -0.017 4.017 5 C -0.114 4.114 6 C -0.125 4.125 7 C -0.113 4.113 8 C -0.163 4.163 9 C 0.056 3.944 10 O -0.415 6.415 11 C 0.063 3.937 12 N -0.468 5.468 13 H 0.436 0.564 14 H 0.449 0.551 15 C 0.051 3.949 16 C -0.103 4.103 17 C -0.027 4.027 18 C -0.117 4.117 19 C 0.333 3.667 20 O -0.737 6.737 21 O -0.753 6.753 22 C -0.106 4.106 23 C -0.004 4.004 24 H 0.162 0.838 25 H 0.081 0.919 26 H 0.145 0.855 27 H 0.042 0.958 28 H 0.061 0.939 29 H 0.097 0.903 30 H 0.041 0.959 31 H 0.088 0.912 32 H 0.088 0.912 33 H 0.074 0.926 34 H 0.088 0.912 35 H 0.091 0.909 36 H 0.188 0.812 37 H 0.120 0.880 38 H 0.193 0.807 39 H 0.166 0.834 40 H 0.336 0.664 41 H 0.333 0.667 42 H 0.183 0.817 43 H 0.240 0.760 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.367 -9.929 -2.267 13.837 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 -0.630 6.630 2 C 0.310 3.690 3 O -0.621 6.621 4 C -0.123 4.123 5 C -0.152 4.152 6 C -0.145 4.145 7 C -0.151 4.151 8 C -0.200 4.200 9 C -0.020 4.020 10 O -0.334 6.334 11 C -0.013 4.013 12 N 0.035 4.965 13 H 0.270 0.730 14 H 0.286 0.714 15 C -0.071 4.071 16 C -0.103 4.103 17 C -0.045 4.045 18 C -0.134 4.134 19 C 0.327 3.673 20 O -0.569 6.569 21 O -0.584 6.584 22 C -0.124 4.124 23 C -0.021 4.021 24 H 0.179 0.821 25 H 0.100 0.900 26 H 0.162 0.838 27 H 0.061 0.939 28 H 0.080 0.920 29 H 0.115 0.885 30 H 0.060 0.940 31 H 0.107 0.893 32 H 0.107 0.893 33 H 0.092 0.908 34 H 0.106 0.894 35 H 0.109 0.891 36 H 0.206 0.794 37 H 0.138 0.862 38 H 0.210 0.790 39 H 0.184 0.816 40 H 0.171 0.829 41 H 0.168 0.832 42 H 0.200 0.800 43 H 0.256 0.744 Dipole moment (debyes) X Y Z Total from point charges 10.219 -8.044 -2.786 13.300 hybrid contribution -2.472 -1.748 1.008 3.191 sum 7.746 -9.792 -1.778 12.611 Atomic orbital electron populations 1.90803 1.18577 1.90431 1.63156 1.18729 0.86194 0.87574 0.76517 1.90895 1.74170 1.35856 1.61155 1.24376 0.99254 0.90731 0.97984 1.21841 1.01850 1.01089 0.90396 1.21695 0.96932 0.99568 0.96307 1.21636 0.99574 1.00118 0.93751 1.22223 0.96915 0.99861 1.01035 1.22707 0.96304 1.01919 0.81101 1.87957 1.67588 1.54206 1.23695 1.22870 0.87967 0.94298 0.96157 1.43685 1.20819 1.17837 1.14112 0.72982 0.71379 1.22456 1.07647 0.98992 0.78022 1.20144 0.93079 0.96153 1.00966 1.21660 0.92924 0.95772 0.94112 1.21891 1.05654 0.88940 0.96918 1.29093 0.77941 0.68567 0.91654 1.93359 1.33085 1.49329 1.81124 1.93391 1.39851 1.45250 1.79922 1.22162 0.86464 1.03639 1.00109 1.21904 1.02660 0.86817 0.90754 0.82112 0.89999 0.83751 0.93922 0.91985 0.88479 0.93974 0.89302 0.89337 0.90800 0.89381 0.89065 0.79439 0.86176 0.78964 0.81632 0.82922 0.83191 0.79980 0.74411 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.71 -10.40 16.52 19.06 0.31 -10.09 16 2 C 0.47 3.92 5.42 71.24 0.39 4.31 16 3 O -0.71 -16.78 16.92 19.06 0.32 -16.45 16 4 C -0.02 0.27 2.23 44.17 0.10 0.37 16 5 C -0.11 1.82 4.36 30.60 0.13 1.95 16 6 C -0.13 0.44 2.24 -10.69 -0.02 0.41 16 7 C -0.11 0.57 5.31 30.72 0.16 0.74 16 8 C -0.16 0.12 6.14 30.69 0.19 0.31 16 9 C 0.06 -0.04 6.84 72.01 0.49 0.45 16 10 O -0.42 -1.98 10.77 -148.98 -1.60 -3.58 16 11 C 0.06 -0.29 5.84 72.01 0.42 0.13 16 12 N -0.47 14.83 1.51 -499.46 -0.75 14.08 16 13 H 0.44 -13.09 7.95 -89.69 -0.71 -13.80 16 14 H 0.45 -20.12 8.58 -89.69 -0.77 -20.89 16 15 C 0.05 -1.56 5.22 85.56 0.45 -1.11 16 16 C -0.10 3.02 5.36 -19.80 -0.11 2.91 16 17 C -0.03 0.59 9.68 22.24 0.22 0.80 16 18 C -0.12 1.40 9.75 22.49 0.22 1.62 16 19 C 0.33 -2.08 9.80 22.83 0.22 -1.85 16 20 O -0.74 -11.91 17.25 -127.47 -2.20 -14.11 16 21 O -0.75 -14.05 17.25 -127.47 -2.20 -16.24 16 22 C -0.11 1.88 9.75 22.49 0.22 2.10 16 23 C 0.00 0.13 9.68 22.24 0.22 0.35 16 24 H 0.16 -3.27 6.41 -2.38 -0.02 -3.29 16 25 H 0.08 -1.11 8.14 -2.39 -0.02 -1.12 16 26 H 0.14 -4.09 8.13 -2.39 -0.02 -4.11 16 27 H 0.04 0.44 6.44 -2.39 -0.02 0.43 16 28 H 0.06 -0.21 8.14 -2.39 -0.02 -0.23 16 29 H 0.10 -1.11 8.14 -2.39 -0.02 -1.13 16 30 H 0.04 0.23 8.14 -2.39 -0.02 0.21 16 31 H 0.09 -0.35 8.14 -2.38 -0.02 -0.37 16 32 H 0.09 -0.05 8.14 -2.39 -0.02 -0.07 16 33 H 0.07 -0.44 8.14 -2.38 -0.02 -0.46 16 34 H 0.09 -1.16 8.14 -2.39 -0.02 -1.18 16 35 H 0.09 -0.45 6.64 -2.39 -0.02 -0.46 16 36 H 0.19 -7.15 8.05 -2.38 -0.02 -7.17 16 37 H 0.12 -2.45 6.76 -2.38 -0.02 -2.47 16 38 H 0.19 -4.42 8.06 -2.91 -0.02 -4.45 16 39 H 0.17 -1.20 7.77 -2.91 -0.02 -1.22 16 40 H 0.34 4.64 8.90 -74.06 -0.66 3.98 16 41 H 0.33 5.25 8.90 -74.06 -0.66 4.59 16 42 H 0.18 -2.85 7.77 -2.91 -0.02 -2.87 16 43 H 0.24 -10.01 8.06 -2.91 -0.02 -10.03 16 Total: 0.00 -93.07 351.39 -5.97 -99.04 By element: Atomic # 1 Polarization: -62.98 SS G_CDS: -3.15 Total: -66.13 kcal Atomic # 6 Polarization: 10.19 SS G_CDS: 3.29 Total: 13.48 kcal Atomic # 7 Polarization: 14.83 SS G_CDS: -0.75 Total: 14.08 kcal Atomic # 8 Polarization: -55.11 SS G_CDS: -5.36 Total: -60.48 kcal Total: -93.07 -5.97 -99.04 kcal The number of atoms in the molecule is 43 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. REAL300018120313.mol2 44 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 96.188 kcal (2) G-P(sol) polarization free energy of solvation -93.072 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 3.116 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.972 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -99.045 kcal (6) G-S(sol) free energy of system = (1) + (5) -2.857 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.98 seconds