Wall clock time and date at job start Mon Jan 13 2020 17:57:26 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= -1 * 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 1.21569 * 1 3 3 N 1.34773 * 120.00356 * 2 1 4 4 C 1.39767 * 119.99448 * 354.71152 * 3 2 1 5 5 C 1.38981 * 119.95933 * 326.39426 * 4 3 2 6 6 C 1.37875 * 120.04138 * 179.72227 * 5 4 3 7 7 C 1.39354 * 119.95911 * 0.55231 * 6 5 4 8 8 C 1.48443 * 120.04617 * 179.74490 * 7 6 5 9 9 N 1.32867 * 126.66028 * 179.66616 * 8 7 6 10 10 N 1.28929 * 107.54777 * 179.83463 * 9 8 7 11 11 N 1.28738 * 109.11169 * 0.43727 * 10 9 8 12 12 N 1.28931 * 109.11108 * 359.72181 * 11 10 9 13 13 C 1.39356 * 119.90914 * 359.72496 * 7 6 5 14 14 C 1.37875 * 119.95583 * 359.97438 * 13 7 6 15 15 C 1.47760 * 119.99897 * 180.02562 * 2 1 3 16 16 C 1.39306 * 120.09543 * 180.02562 * 15 2 1 17 17 C 1.39144 * 119.74046 * 179.97438 * 16 15 2 18 Xx 1.57004 * 120.03334 * 179.97438 * 17 16 15 19 18 O 1.41996 * 119.99514 * 359.97438 * 18 17 16 20 19 O 1.41993 * 120.00290 * 179.71812 * 18 17 16 21 20 C 1.39561 * 119.93761 * 0.24554 * 17 16 15 22 21 C 1.38007 * 120.19525 * 359.51434 * 21 17 16 23 22 C 1.38278 * 120.25719 * 0.47102 * 22 21 17 24 23 Cl 1.73600 * 119.96827 * 179.76407 * 23 22 21 25 24 H 0.96998 * 120.00733 * 174.71749 * 3 2 1 26 25 H 1.07996 * 119.97795 * 359.97438 * 5 4 3 27 26 H 1.08007 * 120.02167 * 180.27540 * 6 5 4 28 27 H 1.07999 * 120.01722 * 179.97438 * 13 7 6 29 28 H 1.07999 * 119.97947 * 179.97438 * 14 13 7 30 29 H 1.07998 * 120.13294 * 359.97438 * 16 15 2 31 30 H 0.96708 * 114.00281 * 179.97438 * 19 18 17 32 31 H 0.96695 * 114.00157 * 179.97438 * 20 18 17 33 32 H 1.07993 * 119.89916 * 179.74672 * 21 17 16 34 33 H 1.07993 * 119.87113 * 180.23141 * 22 21 17 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 1.2157 0.0000 0.0000 3 7 1.8896 1.1671 0.0000 4 6 1.1952 2.3749 -0.1116 5 6 0.0369 2.4415 -0.8768 6 6 -0.6526 3.6307 -0.9834 7 6 -0.1811 4.7692 -0.3326 8 6 -0.9188 6.0519 -0.4506 9 7 -0.5935 7.2091 0.1153 10 7 -1.4820 8.0758 -0.2336 11 7 -2.3550 7.5044 -0.9877 12 7 -2.0358 6.2643 -1.1381 13 6 0.9837 4.7018 0.4295 14 6 1.6669 3.5092 0.5387 15 6 1.9545 -1.2797 -0.0006 16 6 3.3475 -1.2820 0.0000 17 6 4.0358 -2.4913 0.0000 18 8 6.3240 -1.2771 -0.0006 19 8 6.3074 -3.7364 0.0060 20 6 3.3291 -3.6948 -0.0058 21 6 1.9491 -3.6895 -0.0013 22 6 1.2570 -2.4924 -0.0010 23 17 -0.4790 -2.4944 -0.0016 24 1 2.8565 1.1690 0.0773 25 1 -0.3255 1.5601 -1.3849 26 1 -1.5551 3.6809 -1.5745 27 1 1.3508 5.5831 0.9342 28 1 2.5698 3.4566 1.1288 29 1 3.8913 -0.3489 0.0004 30 1 7.2851 -1.3846 -0.0002 31 1 7.2697 -3.6419 0.0051 32 1 3.8639 -4.6330 -0.0099 33 1 1.4076 -4.6239 -0.0020 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) 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300019667263.mol2 34 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 17:57:26 Heat of formation + Delta-G solvation = 159.519702 kcal Electronic energy + Delta-G solvation = -25615.796685 eV Core-core repulsion = 21324.949558 eV Total energy + Delta-G solvation = -4290.847127 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 331.061 amu Computer time = 0.84 seconds Orbital eigenvalues (eV) -43.39495 -42.20227 -40.66100 -39.30664 -37.83874 -36.23927 -33.72521 -33.23184 -33.08687 -32.64855 -32.42378 -32.00167 -31.89513 -29.62312 -26.13152 -24.58693 -24.24096 -23.62196 -22.63091 -21.93102 -21.40362 -19.66208 -18.61495 -18.02149 -17.61089 -16.97383 -16.72173 -16.48395 -16.25180 -15.85309 -15.67611 -15.45193 -15.25518 -15.07117 -14.84353 -14.62505 -14.39970 -14.32577 -13.88185 -13.53434 -13.33167 -13.09760 -12.75815 -12.56057 -12.21945 -11.67574 -11.38087 -11.37935 -11.29077 -11.03453 -10.98728 -10.82895 -10.81859 -10.59959 -10.38053 -10.21483 -9.93249 -8.83920 -6.58686 -3.15383 -1.19879 -0.85650 0.02147 0.43779 0.66016 1.15660 1.56049 1.86962 2.02914 2.17848 2.53911 2.82767 2.96786 3.02116 3.13847 3.46619 3.60322 3.80140 3.90637 4.01787 4.05573 4.20494 4.34360 4.42280 4.46741 4.54338 4.68530 4.90652 5.02861 5.13770 5.21282 5.29420 5.50042 5.79273 5.81233 5.95056 6.12325 6.15394 6.37392 6.55891 6.76616 8.88136 Molecular weight = 331.06amu Principal moments of inertia in cm(-1) A = 0.017743 B = 0.002775 C = 0.002432 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1577.702818 B =10085.933459 C =11512.679595 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.502 6.502 2 C 0.559 3.441 3 N -0.647 5.647 4 C 0.144 3.856 5 C -0.112 4.112 6 C -0.088 4.088 7 C -0.012 4.012 8 C 0.092 3.908 9 N -0.390 5.390 10 N -0.212 5.212 11 N -0.213 5.213 12 N -0.394 5.394 13 C -0.085 4.085 14 C -0.120 4.120 15 C -0.083 4.083 16 C -0.058 4.058 17 C 0.317 3.683 18 O -0.718 6.718 19 O -0.713 6.713 20 C -0.046 4.046 21 C -0.039 4.039 22 C 0.017 3.983 23 Cl 0.009 6.991 24 H 0.427 0.573 25 H 0.145 0.855 26 H 0.117 0.883 27 H 0.127 0.873 28 H 0.169 0.831 29 H 0.191 0.809 30 H 0.340 0.660 31 H 0.340 0.660 32 H 0.207 0.793 33 H 0.231 0.769 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.539 -32.754 2.326 34.805 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 -0.377 6.377 2 C 0.346 3.654 3 N -0.295 5.295 4 C 0.049 3.951 5 C -0.132 4.132 6 C -0.109 4.109 7 C -0.016 4.016 8 C -0.187 4.187 9 N -0.255 5.255 10 N -0.204 5.204 11 N -0.205 5.205 12 N -0.258 5.258 13 C -0.106 4.106 14 C -0.140 4.140 15 C -0.087 4.087 16 C -0.076 4.076 17 C 0.309 3.691 18 O -0.550 6.550 19 O -0.545 6.545 20 C -0.063 4.063 21 C -0.057 4.057 22 C -0.011 4.011 23 Cl 0.039 6.961 24 H 0.267 0.733 25 H 0.162 0.838 26 H 0.135 0.865 27 H 0.145 0.855 28 H 0.187 0.813 29 H 0.208 0.792 30 H 0.176 0.824 31 H 0.176 0.824 32 H 0.224 0.776 33 H 0.247 0.753 Dipole moment (debyes) X Y Z Total from point charges 8.412 -31.749 2.222 32.920 hybrid contribution 2.869 0.269 -0.016 2.881 sum 11.281 -31.480 2.206 33.513 Atomic orbital electron populations 1.91002 1.13113 1.86405 1.47174 1.17895 0.87089 0.83185 0.77265 1.43141 1.11532 1.03063 1.71728 1.17536 0.94440 0.85639 0.97450 1.20955 0.95715 0.97290 0.99203 1.20979 0.99820 0.91363 0.98745 1.17790 0.95235 0.88288 1.00255 1.24595 0.96330 0.95907 1.01861 1.74776 1.25051 0.99774 1.25880 1.77852 1.01703 1.26245 1.14597 1.77861 1.23934 1.00777 1.17895 1.74793 1.15096 1.11111 1.24830 1.21021 0.93273 0.98850 0.97419 1.20979 1.02284 0.90302 1.00431 1.19226 0.87621 0.93921 1.07967 1.21551 0.89537 1.00278 0.96259 1.28360 0.36616 0.94470 1.09682 1.93402 1.23983 1.37582 1.99986 1.93398 1.23959 1.37131 1.99986 1.22132 0.90617 0.99163 0.94422 1.21588 0.87189 0.99328 0.97556 1.21726 0.89299 0.93449 0.96640 1.98535 1.03788 1.98595 1.95171 0.73261 0.83754 0.86451 0.85458 0.81312 0.79241 0.82408 0.82405 0.77593 0.75287 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 -0.50 -11.45 11.64 -3.93 -0.05 -11.49 16 2 C 0.56 8.98 7.49 86.76 0.65 9.63 16 3 N -0.65 -10.12 5.28 -306.09 -1.61 -11.74 16 4 C 0.14 3.53 6.27 38.23 0.24 3.77 16 5 C -0.11 -3.38 8.63 22.36 0.19 -3.18 16 6 C -0.09 -3.44 9.69 22.45 0.22 -3.22 16 7 C -0.01 -0.53 5.88 -20.02 -0.12 -0.65 16 8 C 0.09 5.31 7.93 137.41 1.09 6.40 16 9 N -0.39 -23.92 12.15 -52.24 -0.63 -24.55 16 10 N -0.21 -13.76 13.45 37.02 0.50 -13.27 16 11 N -0.21 -13.87 13.45 37.02 0.50 -13.37 16 12 N -0.39 -24.42 12.15 -52.24 -0.63 -25.06 16 13 C -0.08 -3.07 9.69 22.45 0.22 -2.85 16 14 C -0.12 -3.06 9.95 22.36 0.22 -2.84 16 15 C -0.08 -0.75 5.87 -20.10 -0.12 -0.87 16 16 C -0.06 -0.47 9.24 22.74 0.21 -0.26 16 17 C 0.32 3.30 9.79 22.81 0.22 3.53 16 18 O -0.72 -19.44 17.23 -127.47 -2.20 -21.63 16 19 O -0.71 -18.23 17.23 -127.47 -2.20 -20.42 16 20 C -0.05 -0.11 9.74 22.53 0.22 0.11 16 21 C -0.04 0.04 9.80 22.22 0.22 0.26 16 22 C 0.02 0.11 6.36 22.68 0.14 0.25 16 23 Cl 0.01 0.10 26.00 -2.72 -0.07 0.03 16 24 H 0.43 3.75 6.86 -92.71 -0.64 3.11 16 25 H 0.14 4.02 6.42 -2.91 -0.02 4.00 16 26 H 0.12 4.86 7.88 -2.91 -0.02 4.84 16 27 H 0.13 4.75 7.88 -2.91 -0.02 4.73 16 28 H 0.17 2.83 8.06 -2.91 -0.02 2.80 16 29 H 0.19 1.37 6.12 -2.91 -0.02 1.35 16 30 H 0.34 7.88 8.90 -74.05 -0.66 7.22 16 31 H 0.34 7.45 8.90 -74.06 -0.66 6.80 16 32 H 0.21 0.00 7.76 -2.91 -0.02 -0.03 16 33 H 0.23 -2.08 8.06 -2.91 -0.02 -2.11 16 Total: -1.00 -93.81 321.77 -4.90 -98.71 By element: Atomic # 1 Polarization: 34.82 SS G_CDS: -2.11 Total: 32.71 kcal Atomic # 6 Polarization: 6.47 SS G_CDS: 3.61 Total: 10.08 kcal Atomic # 7 Polarization: -86.09 SS G_CDS: -1.89 Total: -87.98 kcal Atomic # 8 Polarization: -49.11 SS G_CDS: -4.44 Total: -53.55 kcal Atomic # 17 Polarization: 0.10 SS G_CDS: -0.07 Total: 0.03 kcal Total: -93.81 -4.90 -98.71 kcal The number of atoms in the molecule is 33 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. REAL300019667263.mol2 34 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 258.226 kcal (2) G-P(sol) polarization free energy of solvation -93.812 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 164.415 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.895 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -98.707 kcal (6) G-S(sol) free energy of system = (1) + (5) 159.520 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.84 seconds