Wall clock time and date at job start Fri Jan 17 2020 00:05:57 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 1.52998 * 1 3 3 N 1.46900 * 109.47465 * 2 1 4 4 H 1.00899 * 109.47153 * 305.95495 * 3 2 1 5 5 H 1.00901 * 109.47030 * 185.94767 * 3 2 1 6 6 C 1.46901 * 109.46506 * 65.94876 * 3 2 1 7 7 C 1.50704 * 109.46878 * 180.02562 * 6 3 2 8 8 C 1.38373 * 119.87777 * 89.99769 * 7 6 3 9 9 C 1.37979 * 120.11979 * 179.70445 * 8 7 6 10 10 C 1.39387 * 119.87731 * 0.27541 * 9 8 7 11 Xx 1.56996 * 120.11941 * 180.02562 * 10 9 8 12 11 O 1.42002 * 120.00093 * 0.02562 * 11 10 9 13 12 O 1.42008 * 119.99880 * 180.02562 * 11 10 9 14 13 C 1.39389 * 119.75955 * 0.02562 * 10 9 8 15 14 C 1.37973 * 119.87602 * 359.97438 * 14 10 9 16 15 C 1.53002 * 109.47023 * 239.99863 * 2 1 3 17 16 C 1.50706 * 109.54147 * 62.41600 * 16 2 1 18 17 O 1.21914 * 120.00191 * 88.15935 * 17 16 2 19 18 O 1.21924 * 119.99423 * 268.16444 * 17 16 2 20 19 C 1.53174 * 109.54751 * 302.23865 * 16 2 1 21 20 C 1.53103 * 109.16025 * 183.24131 * 20 16 2 22 21 O 1.42899 * 109.48539 * 57.46939 * 21 20 16 23 22 C 1.42900 * 114.10116 * 298.88807 * 22 21 20 24 23 C 1.53098 * 109.41148 * 61.16153 * 23 22 21 25 24 H 1.08994 * 109.47480 * 179.97438 * 1 2 3 26 25 H 1.09000 * 109.47066 * 300.00316 * 1 2 3 27 26 H 1.09008 * 109.47340 * 59.99615 * 1 2 3 28 27 H 1.09003 * 109.46979 * 120.00682 * 2 1 3 29 28 H 1.08993 * 109.47526 * 60.00272 * 6 3 2 30 29 H 1.09003 * 109.47335 * 299.99579 * 6 3 2 31 30 H 1.07996 * 119.93926 * 359.97438 * 8 7 6 32 31 H 1.08000 * 120.05626 * 180.25568 * 9 8 7 33 32 H 0.96699 * 113.99729 * 179.97438 * 12 11 10 34 33 H 0.96703 * 113.99665 * 180.02562 * 13 11 10 35 34 H 1.07997 * 120.06512 * 180.02562 * 14 10 9 36 35 H 1.08005 * 119.94350 * 180.02562 * 15 14 10 37 36 H 1.09004 * 109.52109 * 303.05731 * 20 16 2 38 37 H 1.09002 * 109.52463 * 63.24325 * 20 16 2 39 38 H 1.09003 * 109.40375 * 297.48840 * 21 20 16 40 39 H 1.09001 * 109.49082 * 177.51040 * 21 20 16 41 40 H 1.09000 * 109.48283 * 301.17943 * 23 22 21 42 41 H 1.09000 * 109.48995 * 181.14670 * 23 22 21 43 42 H 1.08997 * 109.51709 * 182.48603 * 24 23 22 44 43 H 1.08999 * 109.57656 * 62.32920 * 24 23 22 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 1.5300 0.0000 0.0000 3 7 2.0197 1.3850 0.0000 4 1 1.6053 1.8883 -0.7700 5 1 3.0239 1.3866 -0.0986 6 6 1.6507 2.0347 1.2648 7 6 2.1526 3.4557 1.2646 8 6 1.3490 4.4705 0.7757 9 6 1.8010 5.7741 0.7788 10 6 3.0720 6.0671 1.2703 11 8 2.7666 8.5928 0.7823 12 8 4.8874 7.8440 1.7780 13 6 3.8797 5.0401 1.7559 14 6 3.4176 3.7401 1.7480 15 6 2.0400 -0.7213 -1.2492 16 6 1.5880 0.0216 -2.4801 17 8 2.2713 0.9240 -2.9328 18 8 0.5387 -0.2799 -3.0231 19 6 1.4848 -2.1486 -1.2795 20 6 2.0644 -2.8877 -2.4885 21 8 3.4914 -2.8778 -2.4141 22 6 4.0676 -1.5703 -2.4314 23 6 3.5703 -0.7790 -1.2188 24 1 -0.3634 -1.0276 -0.0005 25 1 -0.3633 0.5139 0.8900 26 1 -0.3634 0.5139 -0.8900 27 1 1.8933 -0.5140 0.8899 28 1 2.0984 1.4910 2.0967 29 1 0.5659 2.0329 1.3713 30 1 0.3644 4.2423 0.3950 31 1 1.1713 6.5659 0.4007 32 1 3.1722 9.4695 0.8278 33 1 5.1185 8.7823 1.7416 34 1 4.8652 5.2616 2.1382 35 1 4.0424 2.9435 2.1244 36 1 1.7691 -2.6694 -0.3651 37 1 0.3981 -2.1152 -1.3578 38 1 1.7447 -2.3904 -3.4043 39 1 1.7075 -3.9176 -2.4906 40 1 3.7742 -1.0557 -3.3464 41 1 5.1539 -1.6510 -2.3921 42 1 3.9738 0.2330 -1.2539 43 1 3.8981 -1.2702 -0.3026 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 REAL300018418462.mol2 44 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 00:05:57 Heat of formation + Delta-G solvation = 8.191774 kcal Electronic energy + Delta-G solvation = -27199.152388 eV Core-core repulsion = 23174.970489 eV Total energy + Delta-G solvation = -4024.181900 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 = 0.95 seconds Orbital eigenvalues (eV) -42.77937 -41.19613 -39.68679 -38.64783 -35.46704 -35.03296 -33.28052 -32.96966 -32.93625 -32.62562 -32.11722 -30.84371 -27.74527 -26.19667 -24.54486 -24.45207 -23.49295 -22.81699 -22.74299 -19.60875 -19.27110 -18.55324 -17.55978 -17.34370 -16.97907 -16.89881 -16.69290 -16.27593 -16.08529 -15.87850 -15.77590 -15.51264 -15.34437 -15.28332 -15.02823 -14.64140 -14.41414 -14.11923 -13.74651 -13.56684 -13.42724 -13.31502 -13.18266 -12.73139 -12.68448 -12.31118 -12.19420 -11.53699 -11.41729 -11.34899 -11.31205 -10.91699 -10.80125 -10.57188 -10.31513 -10.24594 -10.12317 -9.40096 -6.69605 -2.91887 -0.96396 -0.43942 1.04560 1.87158 2.56139 2.70738 2.75634 2.91398 3.04572 3.14304 3.14969 3.28070 3.39637 3.49386 3.59935 3.73756 3.93676 3.96757 4.07433 4.08295 4.17237 4.20140 4.28577 4.35222 4.36232 4.46447 4.50362 4.54969 4.59862 4.61326 4.73836 4.77221 4.82965 4.84124 4.94988 4.96743 5.00719 5.04390 5.13572 5.19571 5.44359 6.21225 6.27358 6.45506 8.16585 8.39160 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.187 4.187 2 C 0.074 3.926 3 N -0.508 5.508 4 H 0.425 0.575 5 H 0.436 0.564 6 C 0.045 3.955 7 C -0.112 4.112 8 C -0.027 4.027 9 C -0.122 4.122 10 C 0.329 3.671 11 O -0.753 6.753 12 O -0.741 6.741 13 C -0.115 4.115 14 C -0.012 4.012 15 C -0.147 4.147 16 C 0.479 3.521 17 O -0.724 6.724 18 O -0.720 6.720 19 C -0.117 4.117 20 C 0.051 3.949 21 O -0.399 6.399 22 C 0.048 3.952 23 C -0.133 4.133 24 H 0.087 0.913 25 H 0.128 0.872 26 H 0.044 0.956 27 H 0.202 0.798 28 H 0.206 0.794 29 H 0.172 0.828 30 H 0.211 0.789 31 H 0.166 0.834 32 H 0.333 0.667 33 H 0.335 0.665 34 H 0.177 0.823 35 H 0.237 0.763 36 H 0.110 0.890 37 H 0.077 0.923 38 H 0.009 0.991 39 H 0.102 0.898 40 H 0.009 0.991 41 H 0.110 0.890 42 H 0.094 0.906 43 H 0.122 0.878 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.393 -6.411 19.142 20.235 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 -0.244 4.244 2 C -0.029 4.029 3 N -0.002 5.002 4 H 0.258 0.742 5 H 0.271 0.729 6 C -0.075 4.075 7 C -0.112 4.112 8 C -0.045 4.045 9 C -0.140 4.140 10 C 0.323 3.677 11 O -0.584 6.584 12 O -0.573 6.573 13 C -0.132 4.132 14 C -0.029 4.029 15 C -0.150 4.150 16 C 0.317 3.683 17 O -0.643 6.643 18 O -0.636 6.636 19 C -0.155 4.155 20 C -0.026 4.026 21 O -0.319 6.319 22 C -0.029 4.029 23 C -0.170 4.170 24 H 0.106 0.894 25 H 0.147 0.853 26 H 0.063 0.937 27 H 0.219 0.781 28 H 0.223 0.777 29 H 0.190 0.810 30 H 0.228 0.772 31 H 0.184 0.816 32 H 0.168 0.832 33 H 0.170 0.830 34 H 0.194 0.806 35 H 0.253 0.747 36 H 0.129 0.871 37 H 0.096 0.904 38 H 0.027 0.973 39 H 0.120 0.880 40 H 0.027 0.973 41 H 0.128 0.872 42 H 0.113 0.887 43 H 0.141 0.859 Dipole moment (debyes) X Y Z Total from point charges -2.099 -7.990 19.044 20.758 hybrid contribution 0.917 3.495 -1.620 3.960 sum -1.183 -4.495 17.423 18.033 Atomic orbital electron populations 1.22501 0.90799 1.06548 1.04565 1.23076 0.98715 0.79380 1.01708 1.44583 1.21510 1.15940 1.18192 0.74220 0.72863 1.22992 1.09715 0.87964 0.86808 1.20405 0.94447 0.96370 1.00002 1.21841 1.02639 0.84627 0.95352 1.22020 0.92336 0.99353 1.00267 1.29137 0.91496 0.39802 1.07242 1.93385 1.46323 1.28305 1.90415 1.93365 1.49090 1.24701 1.90179 1.22184 1.03785 0.87340 0.99900 1.21998 0.95313 0.90760 0.94845 1.22134 0.97225 0.97826 0.97790 1.18865 0.82906 0.81749 0.84772 1.90714 1.62202 1.40101 1.71236 1.90756 1.32376 1.74245 1.66270 1.21939 1.01261 0.93326 0.99003 1.22625 0.80584 1.01562 0.97799 1.87861 1.20420 1.28697 1.94891 1.22654 0.99050 0.83328 0.97832 1.22191 0.92840 1.02074 0.99902 0.89391 0.85334 0.93690 0.78097 0.77703 0.81011 0.77227 0.81648 0.83205 0.83011 0.80579 0.74699 0.87146 0.90446 0.97292 0.87999 0.97293 0.87235 0.88750 0.85936 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 C -0.19 3.86 8.29 71.98 0.60 4.46 16 2 C 0.07 -1.86 1.83 44.92 0.08 -1.78 16 3 N -0.51 16.56 1.43 -495.57 -0.71 15.85 16 4 H 0.43 -10.66 7.11 -89.69 -0.64 -11.29 16 5 H 0.44 -15.50 6.72 -89.69 -0.60 -16.10 16 6 C 0.05 -1.91 5.23 85.56 0.45 -1.46 16 7 C -0.11 3.80 5.36 -19.80 -0.11 3.70 16 8 C -0.03 0.72 9.68 22.24 0.22 0.94 16 9 C -0.12 1.62 9.75 22.49 0.22 1.84 16 10 C 0.33 -1.85 9.80 22.82 0.22 -1.63 16 11 O -0.75 -14.69 17.25 -127.47 -2.20 -16.89 16 12 O -0.74 -13.22 17.25 -127.47 -2.20 -15.42 16 13 C -0.11 1.92 9.75 22.48 0.22 2.14 16 14 C -0.01 0.38 9.69 22.24 0.22 0.60 16 15 C -0.15 0.90 0.35 -52.81 -0.02 0.88 16 16 C 0.48 6.29 3.46 71.24 0.25 6.53 16 17 O -0.72 -13.94 15.85 19.08 0.30 -13.64 16 18 O -0.72 -18.65 15.48 19.04 0.29 -18.36 16 19 C -0.12 0.24 4.09 30.69 0.13 0.36 16 20 C 0.05 0.44 6.60 72.02 0.47 0.92 16 21 O -0.40 -3.57 10.77 -148.98 -1.60 -5.17 16 22 C 0.05 0.24 6.60 72.01 0.48 0.71 16 23 C -0.13 1.18 4.25 30.69 0.13 1.31 16 24 H 0.09 -1.40 6.46 -2.39 -0.02 -1.42 16 25 H 0.13 -4.16 6.43 -2.39 -0.02 -4.18 16 26 H 0.04 -0.40 6.78 -2.38 -0.02 -0.42 16 27 H 0.20 -7.57 8.07 -2.39 -0.02 -7.59 16 28 H 0.21 -10.69 8.05 -2.39 -0.02 -10.71 16 29 H 0.17 -7.82 6.26 -2.39 -0.01 -7.83 16 30 H 0.21 -6.91 8.06 -2.91 -0.02 -6.93 16 31 H 0.17 -1.40 7.77 -2.91 -0.02 -1.42 16 32 H 0.33 5.58 8.90 -74.06 -0.66 4.92 16 33 H 0.33 5.16 8.90 -74.06 -0.66 4.50 16 34 H 0.18 -2.41 7.77 -2.91 -0.02 -2.44 16 35 H 0.24 -10.01 8.06 -2.91 -0.02 -10.03 16 36 H 0.11 -1.18 8.14 -2.38 -0.02 -1.20 16 37 H 0.08 0.07 6.20 -2.39 -0.01 0.05 16 38 H 0.01 0.17 6.88 -2.39 -0.02 0.15 16 39 H 0.10 0.55 8.14 -2.39 -0.02 0.53 16 40 H 0.01 0.14 7.01 -2.39 -0.02 0.12 16 41 H 0.11 0.04 8.14 -2.39 -0.02 0.02 16 42 H 0.09 -1.26 6.33 -2.39 -0.02 -1.27 16 43 H 0.12 -2.24 8.14 -2.39 -0.02 -2.26 16 Total: 0.00 -103.45 337.08 -5.46 -108.91 By element: Atomic # 1 Polarization: -71.91 SS G_CDS: -2.89 Total: -74.81 kcal Atomic # 6 Polarization: 15.96 SS G_CDS: 3.55 Total: 19.51 kcal Atomic # 7 Polarization: 16.56 SS G_CDS: -0.71 Total: 15.85 kcal Atomic # 8 Polarization: -64.07 SS G_CDS: -5.40 Total: -69.47 kcal Total: -103.45 -5.46 -108.91 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. REAL300018418462.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 117.102 kcal (2) G-P(sol) polarization free energy of solvation -103.455 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 13.647 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.455 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -108.910 kcal (6) G-S(sol) free energy of system = (1) + (5) 8.192 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.96 seconds