Wall clock time and date at job start Thu Jan 16 2020 23:23:58 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 1.50697 * 1 3 3 C 1.38214 * 120.00133 * 2 1 4 4 C 1.38261 * 120.00055 * 180.21287 * 3 2 1 5 5 C 1.38207 * 119.99982 * 359.52672 * 4 3 2 6 6 C 1.50700 * 120.00120 * 180.25866 * 5 4 3 7 7 N 1.46904 * 109.46964 * 320.00029 * 6 5 4 8 8 H 1.00900 * 109.47105 * 305.94129 * 7 6 5 9 9 H 1.00894 * 109.46696 * 65.94569 * 7 6 5 10 10 C 1.46901 * 109.46966 * 185.93912 * 7 6 5 11 11 C 1.50698 * 109.47040 * 174.64415 * 10 7 6 12 12 C 1.37953 * 120.05987 * 99.27734 * 11 10 7 13 13 C 1.38399 * 120.11895 * 179.72257 * 12 11 10 14 14 C 1.38344 * 120.24307 * 0.55592 * 13 12 11 15 15 C 1.37996 * 120.12629 * 359.71819 * 14 13 12 16 16 C 1.39369 * 119.87325 * 0.02562 * 15 14 13 17 Xx 1.57006 * 120.11992 * 180.02562 * 16 15 14 18 17 O 1.42002 * 119.99689 * 189.33586 * 17 16 15 19 18 O 1.41997 * 119.99813 * 9.33725 * 17 16 15 20 19 C 1.50697 * 109.47239 * 80.00210 * 6 5 4 21 20 O 1.21921 * 120.00464 * 79.27971 * 20 6 5 22 21 O 1.21923 * 120.00041 * 259.28091 * 20 6 5 23 22 C 1.38262 * 119.99986 * 0.28167 * 5 4 3 24 23 C 1.38208 * 119.99747 * 359.95343 * 23 5 4 25 24 C 1.50701 * 119.99562 * 180.02562 * 24 23 5 26 25 H 1.09008 * 109.47116 * 270.21529 * 1 2 3 27 26 H 1.08997 * 109.47110 * 30.21595 * 1 2 3 28 27 H 1.08999 * 109.47090 * 150.21763 * 1 2 3 29 28 H 1.07999 * 120.00132 * 0.02562 * 3 2 1 30 29 H 1.08003 * 119.99782 * 179.80972 * 4 3 2 31 30 H 1.09002 * 109.47277 * 200.00174 * 6 5 4 32 31 H 1.08992 * 109.47585 * 294.64624 * 10 7 6 33 32 H 1.09005 * 109.46966 * 54.65008 * 10 7 6 34 33 H 1.07993 * 119.94150 * 0.02562 * 12 11 10 35 34 H 1.08003 * 119.87351 * 180.27646 * 13 12 11 36 35 H 1.08003 * 119.93841 * 179.74768 * 14 13 12 37 36 H 1.07996 * 120.06566 * 179.97438 * 15 14 13 38 37 H 0.96706 * 113.99393 * 185.03797 * 18 17 16 39 38 H 0.96700 * 114.00012 * 179.97438 * 19 17 16 40 39 H 1.07999 * 119.99590 * 179.97438 * 23 5 4 41 40 H 1.09004 * 109.47430 * 90.00265 * 25 24 23 42 41 H 1.09004 * 109.47048 * 210.00302 * 25 24 23 43 42 H 1.08995 * 109.47602 * 329.99852 * 25 24 23 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 2.1981 1.1970 0.0000 4 6 3.5807 1.1969 -0.0044 5 6 4.2717 0.0000 0.0010 6 6 5.7787 0.0000 0.0020 7 7 6.2690 1.0573 -0.8923 8 1 5.8553 0.9440 -1.8056 9 1 6.0153 1.9591 -0.5176 10 6 7.7311 0.9666 -1.0023 11 6 8.2211 1.9646 -2.0195 12 6 8.7410 3.1739 -1.6064 13 6 9.1967 4.0890 -2.5393 14 6 9.1232 3.8018 -3.8906 15 6 8.5999 2.5976 -4.3153 16 6 8.1444 1.6702 -3.3800 17 8 6.9058 -0.5590 -2.9247 18 8 7.6521 -0.0857 -5.2200 19 6 6.2801 0.2525 1.4005 20 8 6.2976 -0.6546 2.2150 21 8 6.6683 1.3639 1.7177 22 6 3.5804 -1.1973 0.0050 23 6 2.1983 -1.1973 0.0045 24 6 1.4449 -2.5024 0.0095 25 1 -0.3634 0.0039 1.0277 26 1 -0.3633 0.8880 -0.5172 27 1 -0.3633 -0.8919 -0.5104 28 1 1.6581 2.1323 0.0004 29 1 4.1207 2.1323 -0.0076 30 1 6.1423 -0.9671 -0.3452 31 1 8.1824 1.1832 -0.0341 32 1 8.0101 -0.0392 -1.3165 33 1 8.7970 3.4048 -0.5530 34 1 9.6071 5.0326 -2.2113 35 1 9.4766 4.5212 -4.6146 36 1 8.5426 2.3746 -5.3705 37 1 6.6398 -1.4124 -3.2937 38 1 7.2568 -0.9458 -5.4176 39 1 4.1205 -2.1326 0.0088 40 1 1.2628 -2.8130 1.0383 41 1 0.4926 -2.3741 -0.5053 42 1 2.0340 -3.2641 -0.5011 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 REAL300018078868.mol2 43 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 23:23:58 Heat of formation + Delta-G solvation = 89.163455 kcal Electronic energy + Delta-G solvation = -27017.912729 eV Core-core repulsion = 23086.783414 eV Total energy + Delta-G solvation = -3931.129315 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 302.158 amu Computer time = 3.15 seconds Orbital eigenvalues (eV) -42.68742 -41.00721 -40.11931 -38.83409 -35.39314 -35.11278 -33.48685 -33.21508 -33.17013 -32.61682 -32.20915 -29.97978 -28.36179 -27.20687 -26.41340 -24.08574 -23.36650 -22.88160 -22.06155 -20.90201 -19.69512 -18.89110 -17.90809 -17.40134 -17.05988 -16.75094 -16.64006 -16.28587 -16.07079 -15.98941 -15.74457 -15.52865 -15.23885 -15.11662 -15.08498 -14.60771 -14.45489 -14.24329 -13.81939 -13.78902 -13.68730 -13.43516 -13.30616 -12.92667 -12.86407 -12.77694 -12.07543 -11.97677 -11.34973 -11.24292 -10.85033 -10.81109 -10.74079 -10.58158 -10.42668 -10.19663 -9.83840 -9.45595 -6.62510 -3.10276 -0.87134 -0.51182 0.01964 0.26359 1.01824 1.93159 2.24135 2.37201 2.58311 2.67829 2.84611 3.10024 3.17513 3.23197 3.50355 3.58338 3.61892 3.73445 3.79014 3.82181 3.88103 3.90975 4.02637 4.18139 4.23168 4.25843 4.38097 4.43092 4.56489 4.58194 4.62738 4.69600 4.74889 4.83950 4.86287 4.90556 4.90997 5.09806 5.14090 5.20247 5.27955 5.31506 5.58908 5.89451 6.33814 6.51746 7.59693 7.82261 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.120 4.120 2 C -0.085 4.085 3 C -0.115 4.115 4 C -0.126 4.126 5 C -0.116 4.116 6 C 0.043 3.957 7 N -0.455 5.455 8 H 0.431 0.569 9 H 0.429 0.571 10 C 0.051 3.949 11 C -0.122 4.122 12 C -0.037 4.037 13 C -0.081 4.081 14 C -0.026 4.026 15 C -0.115 4.115 16 C 0.330 3.670 17 O -0.733 6.733 18 O -0.726 6.726 19 C 0.491 3.509 20 O -0.703 6.703 21 O -0.687 6.687 22 C -0.105 4.105 23 C -0.094 4.094 24 C -0.120 4.120 25 H 0.075 0.925 26 H 0.082 0.918 27 H 0.080 0.920 28 H 0.153 0.847 29 H 0.146 0.854 30 H 0.136 0.864 31 H 0.145 0.855 32 H 0.141 0.859 33 H 0.204 0.796 34 H 0.208 0.792 35 H 0.213 0.787 36 H 0.178 0.822 37 H 0.342 0.658 38 H 0.336 0.664 39 H 0.122 0.878 40 H 0.072 0.928 41 H 0.088 0.912 42 H 0.070 0.930 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.933 13.175 -11.901 17.859 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 -0.176 4.176 2 C -0.086 4.086 3 C -0.133 4.133 4 C -0.145 4.145 5 C -0.117 4.117 6 C -0.064 4.064 7 N 0.048 4.952 8 H 0.268 0.732 9 H 0.264 0.736 10 C -0.071 4.071 11 C -0.123 4.123 12 C -0.054 4.054 13 C -0.098 4.098 14 C -0.043 4.043 15 C -0.132 4.132 16 C 0.323 3.677 17 O -0.566 6.566 18 O -0.557 6.557 19 C 0.326 3.674 20 O -0.616 6.616 21 O -0.603 6.603 22 C -0.123 4.123 23 C -0.094 4.094 24 C -0.176 4.176 25 H 0.094 0.906 26 H 0.100 0.900 27 H 0.099 0.901 28 H 0.170 0.830 29 H 0.164 0.836 30 H 0.154 0.846 31 H 0.163 0.837 32 H 0.158 0.842 33 H 0.220 0.780 34 H 0.224 0.776 35 H 0.229 0.771 36 H 0.195 0.805 37 H 0.180 0.820 38 H 0.171 0.829 39 H 0.140 0.860 40 H 0.091 0.909 41 H 0.106 0.894 42 H 0.089 0.911 Dipole moment (debyes) X Y Z Total from point charges 2.771 14.335 -10.906 18.224 hybrid contribution -0.990 -2.749 -0.929 3.066 sum 1.781 11.586 -11.835 16.657 Atomic orbital electron populations 1.20959 0.89255 1.04237 1.03178 1.20253 0.97713 0.92483 0.98105 1.21320 0.93672 0.98782 0.99516 1.21144 0.95459 0.96892 1.00959 1.19285 0.91268 0.95357 1.05792 1.22900 0.94655 0.93449 0.95427 1.43766 1.14869 1.18062 1.18527 0.73157 0.73606 1.22365 0.78497 1.03932 1.02295 1.20331 1.07276 0.97317 0.87412 1.22132 0.92784 0.86083 1.04451 1.22432 0.94227 1.01569 0.91525 1.22179 0.93040 0.90654 0.98437 1.22269 0.97512 0.89709 1.03708 1.29033 0.99879 0.50388 0.88420 1.93040 1.88390 1.36204 1.38991 1.93399 1.82993 1.38412 1.40913 1.18351 0.77630 0.85759 0.85699 1.90838 1.65395 1.51656 1.53756 1.90726 1.59191 1.28595 1.81832 1.20984 0.94404 0.97560 0.99380 1.20058 0.93119 0.96605 0.99605 1.20937 1.00711 0.93005 1.02979 0.90596 0.89959 0.90125 0.82955 0.83646 0.84632 0.83678 0.84171 0.77973 0.77552 0.77059 0.80453 0.82018 0.82862 0.85951 0.90940 0.89351 0.91056 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -0.12 0.24 9.60 71.23 0.68 0.93 16 2 C -0.09 -0.25 5.88 -19.87 -0.12 -0.37 16 3 C -0.12 -0.13 9.70 22.27 0.22 0.08 16 4 C -0.13 -0.19 9.30 22.27 0.21 0.02 16 5 C -0.12 -0.68 4.82 -19.87 -0.10 -0.78 16 6 C 0.04 0.22 2.45 43.42 0.11 0.33 16 7 N -0.46 3.52 1.00 -503.38 -0.50 3.01 16 8 H 0.43 -4.46 6.63 -89.69 -0.59 -5.06 16 9 H 0.43 -5.19 6.56 -89.70 -0.59 -5.77 16 10 C 0.05 -0.42 4.24 85.56 0.36 -0.06 16 11 C -0.12 1.80 5.38 -19.65 -0.11 1.70 16 12 C -0.04 0.80 9.66 22.24 0.21 1.01 16 13 C -0.08 2.08 10.04 22.33 0.22 2.30 16 14 C -0.03 0.63 10.03 22.24 0.22 0.85 16 15 C -0.11 1.78 9.76 22.48 0.22 2.00 16 16 C 0.33 -3.25 9.69 22.83 0.22 -3.03 16 17 O -0.73 -1.54 12.18 -127.47 -1.55 -3.09 16 18 O -0.73 -7.61 17.29 -127.47 -2.20 -9.81 16 19 C 0.49 10.42 6.52 71.23 0.46 10.89 16 20 O -0.70 -24.62 18.00 19.05 0.34 -24.28 16 21 O -0.69 -15.12 15.77 19.05 0.30 -14.82 16 22 C -0.10 -0.84 9.33 22.27 0.21 -0.63 16 23 C -0.09 -0.52 5.88 -19.87 -0.12 -0.63 16 24 C -0.12 -0.19 9.60 71.24 0.68 0.50 16 25 H 0.08 -0.14 8.14 -2.38 -0.02 -0.16 16 26 H 0.08 -0.39 8.09 -2.39 -0.02 -0.41 16 27 H 0.08 -0.28 5.95 -2.39 -0.01 -0.30 16 28 H 0.15 -0.65 8.06 -2.91 -0.02 -0.67 16 29 H 0.15 -0.78 6.77 -2.91 -0.02 -0.80 16 30 H 0.14 0.80 7.86 -2.39 -0.02 0.78 16 31 H 0.15 -0.84 6.44 -2.39 -0.02 -0.85 16 32 H 0.14 -0.51 6.00 -2.38 -0.01 -0.52 16 33 H 0.20 -4.94 8.04 -2.91 -0.02 -4.96 16 34 H 0.21 -6.56 8.06 -2.91 -0.02 -6.58 16 35 H 0.21 -6.42 8.06 -2.91 -0.02 -6.44 16 36 H 0.18 -2.33 7.81 -2.91 -0.02 -2.36 16 37 H 0.34 0.97 8.91 -74.05 -0.66 0.31 16 38 H 0.34 2.74 8.91 -74.06 -0.66 2.08 16 39 H 0.12 1.00 8.04 -2.91 -0.02 0.98 16 40 H 0.07 0.16 8.14 -2.38 -0.02 0.14 16 41 H 0.09 -0.17 5.95 -2.38 -0.01 -0.18 16 42 H 0.07 0.06 8.08 -2.39 -0.02 0.04 16 Total: 0.00 -61.80 346.61 -2.83 -64.63 By element: Atomic # 1 Polarization: -27.92 SS G_CDS: -2.82 Total: -30.74 kcal Atomic # 6 Polarization: 11.50 SS G_CDS: 3.60 Total: 15.10 kcal Atomic # 7 Polarization: 3.52 SS G_CDS: -0.50 Total: 3.01 kcal Atomic # 8 Polarization: -48.89 SS G_CDS: -3.11 Total: -52.00 kcal Total: -61.80 -2.83 -64.63 kcal The number of atoms in the molecule is 42 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. REAL300018078868.mol2 43 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 153.792 kcal (2) G-P(sol) polarization free energy of solvation -61.797 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 91.995 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.831 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -64.628 kcal (6) G-S(sol) free energy of system = (1) + (5) 89.163 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.15 seconds