Wall clock time and date at job start Mon Jan 13 2020 18:32:41 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= -2 * 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 1.21921 * 1 3 3 O 1.21922 * 119.99764 * 2 1 4 4 C 1.50735 * 120.00247 * 179.72181 * 2 1 3 5 5 C 1.52659 * 109.46363 * 29.54250 * 4 2 1 6 6 C 1.52480 * 110.34490 * 181.74501 * 5 4 2 7 Xx 1.80653 * 110.36815 * 290.55334 * 6 5 4 8 7 H 5.51441 * 126.00029 * 215.16513 * 2 1 3 9 8 O 1.40383 * 89.79052 * 185.08744 * 7 6 5 10 9 N 1.75021 * 89.86571 * 305.09385 * 7 6 5 11 10 C 1.34774 * 119.99891 * 180.02562 * 10 7 6 12 11 O 1.21362 * 120.00542 * 359.97438 * 11 10 7 13 12 C 1.49290 * 119.99617 * 179.97438 * 11 10 7 14 13 O 1.21376 * 120.00266 * 354.83513 * 13 11 10 15 14 C 1.47221 * 119.99741 * 174.84008 * 13 11 10 16 15 C 1.39984 * 120.17409 * 5.92394 * 15 13 11 17 16 C 1.37739 * 119.85374 * 179.97438 * 16 15 13 18 17 C 1.38658 * 120.19721 * 0.02562 * 17 16 15 19 18 Cl 1.73606 * 119.82280 * 179.97438 * 18 17 16 20 19 C 1.38550 * 120.35539 * 359.97438 * 18 17 16 21 20 C 1.37944 * 120.14259 * 359.78714 * 20 18 17 22 21 Cl 1.73602 * 120.10203 * 180.02562 * 21 20 18 23 22 C 1.80714 * 91.24034 * 65.09255 * 7 6 5 24 23 C 1.52647 * 110.06248 * 294.45041 * 23 7 6 25 24 H 1.09080 * 109.32760 * 269.70254 * 4 2 1 26 25 H 1.09134 * 109.35134 * 302.07285 * 5 4 2 27 26 H 1.09142 * 109.34346 * 61.42919 * 5 4 2 28 27 H 1.09142 * 109.35154 * 50.87095 * 6 5 4 29 28 H 1.09142 * 109.35445 * 170.22678 * 6 5 4 30 29 H 1.08003 * 120.07400 * 359.95250 * 16 15 13 31 30 H 1.07999 * 119.90237 * 179.97438 * 17 16 15 32 31 H 1.08001 * 119.93146 * 180.02562 * 20 18 17 33 32 H 1.09055 * 109.39404 * 54.62382 * 23 7 6 34 33 H 1.09065 * 109.38766 * 174.29710 * 23 7 6 35 34 H 1.09046 * 109.37850 * 310.20117 * 24 23 7 36 35 H 1.09052 * 109.37037 * 190.47891 * 24 23 7 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 1.9729 -1.3054 0.0063 5 6 1.1429 -2.3755 -0.6982 6 6 1.8685 -3.7161 -0.6655 7 1 4.4605 -3.6470 -2.5694 8 8 3.5465 -5.0319 -1.4833 9 7 2.3285 -3.1665 -3.0734 10 6 2.8853 -2.9417 -4.2800 11 8 4.0806 -3.0856 -4.4331 12 6 2.0317 -2.5157 -5.4283 13 8 0.8258 -2.4624 -5.3011 14 6 2.6526 -2.1604 -6.7150 15 6 4.0279 -2.3384 -6.9055 16 6 4.6019 -2.0043 -8.1122 17 6 3.8216 -1.4921 -9.1376 18 17 4.5552 -1.0736 -10.6543 19 6 2.4595 -1.3125 -8.9582 20 6 1.8690 -1.6469 -7.7572 21 17 0.1621 -1.4221 -7.5338 22 6 4.1053 -2.4249 -0.6684 23 6 3.3075 -1.1243 -0.7150 24 1 2.1581 -1.6103 1.0371 25 1 0.1786 -2.4736 -0.1965 26 1 0.9766 -2.0794 -1.7354 27 1 2.1736 -3.9373 0.3588 28 1 1.1946 -4.5008 -1.0139 29 1 4.6378 -2.7365 -6.1079 30 1 5.6630 -2.1408 -8.2599 31 1 1.8581 -0.9134 -9.7616 32 1 4.1371 -2.7928 0.3577 33 1 5.1221 -2.2375 -1.0155 34 1 3.1232 -0.8500 -1.7542 35 1 3.8777 -0.3325 -0.2281 RHF calculation, no. of doubly occupied orbitals= 60 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) Cl: (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=-2 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300005730207.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 18:32:41 Heat of formation + Delta-G solvation = 55.331701 kcal Electronic energy + Delta-G solvation = -27110.592450 eV Core-core repulsion = 22592.671421 eV Total energy + Delta-G solvation = -4517.921029 eV No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 345.040 amu Computer time = 3.19 seconds Orbital eigenvalues (eV) -41.41473 -39.91265 -39.65138 -38.57368 -37.82022 -37.33808 -36.20141 -34.84304 -32.43934 -31.97960 -31.03611 -30.80046 -28.26062 -27.30982 -26.42839 -24.18088 -22.96544 -22.21624 -21.65877 -19.92498 -19.64939 -18.45417 -17.78394 -17.08004 -16.63750 -16.40851 -16.07885 -16.04832 -15.85582 -15.71251 -15.03033 -14.91660 -14.76168 -14.51485 -14.08512 -13.77132 -13.55961 -13.41550 -13.35367 -13.15789 -12.96827 -12.64389 -12.46139 -12.19466 -12.09524 -12.08819 -11.67007 -11.54074 -11.41033 -10.24814 -10.16046 -10.14257 -9.95593 -9.91501 -9.35663 -9.25308 -9.19627 -8.95627 -7.62876 -7.02735 -1.32408 -0.90793 -0.03626 0.29436 0.62273 0.66137 0.81958 1.10034 2.20205 2.69326 2.79324 3.12804 3.51413 3.78868 3.86812 3.99241 4.07642 4.10385 4.15114 4.22472 4.60180 4.63505 4.67169 4.72132 4.72957 4.89509 4.92818 4.93542 5.06900 5.15268 5.18609 5.34814 5.41755 5.44532 5.51647 5.66343 5.89369 6.43641 7.36641 8.04740 8.44391 Molecular weight = 345.04amu Principal moments of inertia in cm(-1) A = 0.013164 B = 0.003168 C = 0.002957 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2126.572944 B = 8835.259836 C = 9468.224285 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.736 6.736 2 C 0.481 3.519 3 O -0.731 6.731 4 C -0.139 4.139 5 C -0.067 4.067 6 C 0.001 3.999 7 H 0.144 0.856 8 O -0.841 6.841 9 N -0.357 5.357 10 C 0.309 3.691 11 O -0.595 6.595 12 C 0.398 3.602 13 O -0.436 6.436 14 C -0.170 4.170 15 C -0.047 4.047 16 C -0.113 4.113 17 C 0.015 3.985 18 Cl -0.027 7.027 19 C -0.114 4.114 20 C 0.014 3.986 21 Cl -0.040 7.040 22 C 0.053 3.947 23 C -0.097 4.097 24 H 0.081 0.919 25 H 0.060 0.940 26 H 0.045 0.955 27 H 0.027 0.973 28 H 0.016 0.984 29 H 0.175 0.825 30 H 0.178 0.822 31 H 0.179 0.821 32 H 0.087 0.913 33 H 0.100 0.900 34 H 0.043 0.957 35 H 0.106 0.894 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.087 2.121 -31.318 32.679 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 -0.655 6.655 2 C 0.321 3.679 3 O -0.650 6.650 4 C -0.159 4.159 5 C -0.104 4.104 6 C -0.061 4.061 7 H 0.102 0.898 8 O -0.783 6.783 9 N -0.189 5.189 10 C 0.080 3.920 11 O -0.490 6.490 12 C 0.270 3.730 13 O -0.307 6.307 14 C -0.173 4.173 15 C -0.065 4.065 16 C -0.132 4.132 17 C -0.013 4.013 18 Cl 0.002 6.998 19 C -0.133 4.133 20 C -0.014 4.014 21 Cl -0.011 7.011 22 C -0.015 4.015 23 C -0.133 4.133 24 H 0.099 0.901 25 H 0.078 0.922 26 H 0.064 0.936 27 H 0.046 0.954 28 H 0.035 0.965 29 H 0.191 0.809 30 H 0.195 0.805 31 H 0.196 0.804 32 H 0.105 0.895 33 H 0.118 0.882 34 H 0.062 0.938 35 H 0.124 0.876 Dipole moment (debyes) X Y Z Total from point charges 7.996 1.949 -30.971 32.046 hybrid contribution -0.194 -0.307 -0.060 0.368 sum 7.801 1.643 -31.031 32.039 Atomic orbital electron populations 1.90514 1.20121 1.91520 1.63328 1.19071 0.86047 0.88201 0.74627 1.90488 1.74263 1.36707 1.63526 1.21908 0.96926 0.97253 0.99830 1.21051 0.95861 0.93960 0.99542 1.28434 0.92843 0.91793 0.93024 0.89849 1.99552 1.31248 1.83302 1.64233 1.89096 0.84150 1.45697 0.99970 1.23694 0.91369 0.84938 0.92019 1.90309 1.13420 1.61281 1.83983 1.22919 0.88321 0.73789 0.87996 1.90569 1.16934 1.39135 1.84060 1.20255 0.96191 1.07471 0.93386 1.22790 0.92606 0.92115 0.98964 1.21518 1.02390 0.98759 0.90501 1.21190 0.92406 0.98548 0.89141 1.98384 1.82091 1.91336 1.27986 1.21005 0.93915 1.02265 0.96083 1.21215 0.86326 0.99340 0.94486 1.98411 1.10687 1.94842 1.97122 1.30606 0.94400 0.83915 0.92534 1.21443 0.96030 0.96092 0.99761 0.90136 0.92209 0.93593 0.95447 0.96548 0.80860 0.80473 0.80410 0.89489 0.88206 0.93812 0.87645 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 52. 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 -72.35 17.01 19.05 0.32 -72.03 16 2 C 0.48 44.57 7.55 71.25 0.54 45.11 16 3 O -0.73 -69.72 17.02 19.05 0.32 -69.39 16 4 C -0.14 -11.21 2.57 -11.72 -0.03 -11.24 16 5 C -0.07 -5.50 4.59 30.31 0.14 -5.36 16 6 C 0.00 0.08 4.77 71.81 0.34 0.42 16 7 H 0.14 12.31 7.52 99.48 0.75 13.05 16 8 O -0.84 -79.75 18.81 -148.98 -2.80 -82.55 16 9 N -0.36 -29.91 10.68 -174.62 -1.87 -31.78 16 10 C 0.31 23.87 8.01 87.22 0.70 24.57 16 11 O -0.59 -44.95 11.83 -3.28 -0.04 -44.98 16 12 C 0.40 27.58 7.15 27.61 0.20 27.78 16 13 O -0.44 -31.51 14.58 -3.33 -0.05 -31.56 16 14 C -0.17 -9.78 5.88 -20.03 -0.12 -9.90 16 15 C -0.05 -2.42 9.30 22.57 0.21 -2.21 16 16 C -0.11 -4.60 9.81 22.25 0.22 -4.38 16 17 C 0.01 0.54 6.33 22.44 0.14 0.69 16 18 Cl -0.03 -0.84 28.95 -2.72 -0.08 -0.92 16 19 C -0.11 -4.55 9.59 22.27 0.21 -4.34 16 20 C 0.01 0.70 6.36 22.66 0.14 0.85 16 21 Cl -0.04 -2.07 26.05 -2.72 -0.07 -2.14 16 22 C 0.05 3.71 7.28 71.86 0.52 4.24 16 23 C -0.10 -7.18 5.03 30.40 0.15 -7.03 16 24 H 0.08 6.08 8.15 -2.34 -0.02 6.06 16 25 H 0.06 4.93 7.78 -2.32 -0.02 4.91 16 26 H 0.05 4.01 6.44 -2.31 -0.01 4.00 16 27 H 0.03 2.13 7.86 -2.31 -0.02 2.11 16 28 H 0.02 1.36 8.15 -2.31 -0.02 1.34 16 29 H 0.17 9.97 4.84 -3.57 -0.02 9.95 16 30 H 0.18 5.94 8.06 -2.91 -0.02 5.91 16 31 H 0.18 5.90 8.06 -2.91 -0.02 5.88 16 32 H 0.09 5.73 7.84 -2.36 -0.02 5.71 16 33 H 0.10 6.23 8.06 -2.35 -0.02 6.21 16 34 H 0.04 3.46 8.15 -2.36 -0.02 3.45 16 35 H 0.11 7.44 7.76 -2.36 -0.02 7.42 16 Total: -2.00 -199.78 337.82 -0.36 -200.15 By element: Atomic # 1 Polarization: 75.48 SS G_CDS: 0.52 Total: 76.00 kcal Atomic # 6 Polarization: 55.83 SS G_CDS: 3.37 Total: 59.20 kcal Atomic # 7 Polarization: -29.91 SS G_CDS: -1.87 Total: -31.78 kcal Atomic # 8 Polarization: -298.27 SS G_CDS: -2.24 Total: -300.52 kcal Atomic # 17 Polarization: -2.91 SS G_CDS: -0.15 Total: -3.06 kcal Total: -199.78 -0.36 -200.15 kcal The number of atoms in the molecule is 35 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. REAL300005730207.mol2 36 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 255.480 kcal (2) G-P(sol) polarization free energy of solvation -199.784 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 55.696 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.364 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -200.148 kcal (6) G-S(sol) free energy of system = (1) + (5) 55.332 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.20 seconds