Wall clock time and date at job start Mon Jan 13 2020 18:50:55 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 1.21522 * 1 3 3 N 1.34777 * 119.99979 * 2 1 4 4 C 1.46505 * 119.99944 * 0.02562 * 3 2 1 5 5 C 1.50702 * 109.46864 * 85.00203 * 4 3 2 6 6 N 1.32503 * 126.60744 * 44.68891 * 5 4 3 7 7 N 1.28929 * 107.59595 * 179.87364 * 6 5 4 8 8 N 1.28767 * 109.00796 * 0.39329 * 7 6 5 9 9 N 1.28938 * 109.00659 * 359.75471 * 8 7 6 10 10 C 1.50698 * 109.47104 * 204.99948 * 4 3 2 11 11 C 1.38224 * 119.97411 * 139.99725 * 10 4 3 12 12 C 1.38255 * 120.06285 * 179.97438 * 11 10 4 13 13 C 1.38283 * 120.01294 * 359.97438 * 12 11 10 14 14 Cl 1.73591 * 120.02653 * 179.97438 * 13 12 11 15 15 C 1.38596 * 119.94876 * 0.02562 * 13 12 11 16 16 F 1.35102 * 120.02929 * 179.97438 * 15 13 12 17 17 C 1.38239 * 119.97701 * 319.72406 * 10 4 3 18 18 C 1.48095 * 120.00137 * 179.97438 * 2 1 3 19 19 C 1.39530 * 120.02231 * 0.02562 * 18 2 1 20 20 C 1.37883 * 119.97620 * 180.02562 * 19 18 2 21 21 C 1.39337 * 120.02025 * 0.02562 * 20 19 18 22 Xx 1.57007 * 119.97394 * 179.97438 * 21 20 19 23 22 O 1.41999 * 120.00120 * 0.02562 * 22 21 20 24 23 O 1.42000 * 119.99657 * 180.02562 * 22 21 20 25 24 C 1.39336 * 120.04931 * 0.24113 * 21 20 19 26 25 C 1.37880 * 120.02237 * 359.48124 * 25 21 20 27 26 H 0.97005 * 120.00221 * 179.97438 * 3 2 1 28 27 H 1.08997 * 109.46678 * 325.00150 * 4 3 2 29 28 H 1.07999 * 119.97134 * 0.02562 * 11 10 4 30 29 H 1.07994 * 119.99393 * 180.02562 * 12 11 10 31 30 H 1.08002 * 120.00496 * 359.97438 * 17 10 4 32 31 H 1.07992 * 120.01095 * 359.97438 * 19 18 2 33 32 H 1.07993 * 119.99173 * 180.02562 * 20 19 18 34 33 H 0.96692 * 114.00189 * 180.02562 * 23 22 21 35 34 H 0.96708 * 113.99780 * 179.97438 * 24 22 21 36 35 H 1.08004 * 119.99141 * 179.73885 * 25 21 20 37 36 H 1.07996 * 120.01150 * 180.25830 * 26 25 21 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 1.2152 0.0000 0.0000 3 7 1.8891 1.1672 0.0000 4 6 1.1566 2.4360 0.0006 5 6 0.7988 2.8087 1.4162 6 7 1.5941 2.7483 2.4743 7 7 0.9174 3.1534 3.4942 8 7 -0.2745 3.4569 3.1130 9 7 -0.3736 3.2546 1.8434 10 6 2.0203 3.5150 -0.6000 11 6 1.4619 4.4573 -1.4431 12 6 2.2525 5.4483 -1.9946 13 6 3.6033 5.4981 -1.7027 14 17 4.5964 6.7418 -2.3956 15 6 4.1637 4.5535 -0.8574 16 9 5.4833 4.6003 -0.5716 17 6 3.3695 3.5651 -0.3028 18 6 1.9557 -1.2825 0.0006 19 6 1.2586 -2.4912 0.0006 20 6 1.9490 -3.6847 0.0016 21 6 3.3423 -3.6840 0.0033 22 8 3.4175 -6.2735 0.0045 23 8 5.5474 -5.0436 0.0073 24 6 4.0395 -2.4776 0.0089 25 6 3.3511 -1.2830 0.0020 26 1 2.8591 1.1672 0.0004 27 1 0.2457 2.3298 -0.5885 28 1 0.4068 4.4198 -1.6706 29 1 1.8149 6.1842 -2.6529 30 1 3.8041 2.8313 0.3599 31 1 0.1787 -2.4918 0.0006 32 1 1.4097 -4.6203 0.0012 33 1 3.9858 -7.0558 0.0062 34 1 5.9408 -5.9271 0.0087 35 1 5.1195 -2.4782 0.0144 36 1 3.8916 -0.3481 0.0022 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300019764242.mol2 37 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 18:50:55 Heat of formation + Delta-G solvation = 102.864166 kcal Electronic energy + Delta-G solvation = -30709.554642 eV Core-core repulsion = 25791.259152 eV Total energy + Delta-G solvation = -4918.295490 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 363.067 amu Computer time = 1.08 seconds Orbital eigenvalues (eV) -50.04475 -43.32142 -41.82211 -40.59021 -39.68110 -37.78145 -36.49108 -33.65399 -33.20733 -32.86145 -32.81498 -32.59037 -31.88613 -31.84561 -31.25939 -27.64233 -25.02102 -24.27766 -24.02835 -23.43727 -22.84744 -22.03367 -21.29390 -19.92294 -18.48445 -17.92201 -17.52683 -17.39796 -16.95403 -16.74265 -16.63412 -16.33322 -16.29454 -16.04244 -15.71064 -15.60964 -15.33833 -15.06370 -14.98557 -14.74306 -14.53648 -14.45522 -14.26107 -14.17197 -13.90325 -13.13423 -12.84339 -12.69183 -12.55622 -12.29258 -11.99975 -11.50778 -11.37079 -11.35342 -11.26434 -10.94822 -10.84311 -10.66304 -10.63885 -10.49488 -10.22591 -10.11668 -9.95498 -9.70624 -6.60272 -3.05165 -1.10543 -0.47163 -0.25032 -0.00364 0.89911 1.22657 1.61786 2.14386 2.18087 2.20022 2.36261 2.73923 2.93775 3.03937 3.09768 3.34678 3.39037 3.45913 3.57002 3.71327 3.97706 4.02503 4.10462 4.20922 4.30278 4.39213 4.44623 4.47879 4.66823 4.71104 4.82639 4.85072 4.92341 4.94784 5.17368 5.42594 5.54458 5.65332 5.89323 6.22180 6.31984 6.39300 6.57572 6.90486 9.05526 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.009020 B = 0.003010 C = 0.002493 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3103.455654 B = 9300.642186 C =11227.360024 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.551 6.551 2 C 0.564 3.436 3 N -0.693 5.693 4 C 0.310 3.690 5 C 0.054 3.946 6 N -0.377 5.377 7 N -0.221 5.221 8 N -0.222 5.222 9 N -0.394 5.394 10 C -0.058 4.058 11 C -0.096 4.096 12 C -0.071 4.071 13 C -0.077 4.077 14 Cl -0.047 7.047 15 C 0.100 3.900 16 F -0.131 7.131 17 C -0.125 4.125 18 C -0.115 4.115 19 C -0.001 4.001 20 C -0.100 4.100 21 C 0.347 3.653 22 O -0.734 6.734 23 O -0.727 6.727 24 C -0.097 4.097 25 C -0.015 4.015 26 H 0.415 0.585 27 H 0.114 0.886 28 H 0.160 0.840 29 H 0.175 0.825 30 H 0.152 0.848 31 H 0.194 0.806 32 H 0.191 0.809 33 H 0.336 0.664 34 H 0.337 0.663 35 H 0.197 0.803 36 H 0.205 0.795 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.054 -0.489 -15.523 17.058 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 -0.429 6.429 2 C 0.350 3.650 3 N -0.346 5.346 4 C 0.202 3.798 5 C -0.229 4.229 6 N -0.241 5.241 7 N -0.212 5.212 8 N -0.213 5.213 9 N -0.259 5.259 10 C -0.060 4.060 11 C -0.114 4.114 12 C -0.090 4.090 13 C -0.105 4.105 14 Cl -0.018 7.018 15 C 0.080 3.920 16 F -0.110 7.110 17 C -0.144 4.144 18 C -0.119 4.119 19 C -0.019 4.019 20 C -0.117 4.117 21 C 0.340 3.660 22 O -0.565 6.565 23 O -0.558 6.558 24 C -0.114 4.114 25 C -0.032 4.032 26 H 0.255 0.745 27 H 0.132 0.868 28 H 0.178 0.822 29 H 0.193 0.807 30 H 0.170 0.830 31 H 0.210 0.790 32 H 0.208 0.792 33 H 0.171 0.829 34 H 0.172 0.828 35 H 0.214 0.786 36 H 0.222 0.778 Dipole moment (debyes) X Y Z Total from point charges 5.301 1.241 -14.512 15.499 hybrid contribution 2.050 -2.234 -0.077 3.033 sum 7.351 -0.993 -14.589 16.366 Atomic orbital electron populations 1.90861 1.14659 1.87492 1.49869 1.18198 0.86919 0.83760 0.76088 1.45689 1.10954 1.04124 1.73797 1.17305 0.94634 0.81128 0.86760 1.26212 0.89849 1.08658 0.98222 1.74610 1.30627 1.22100 0.96812 1.77905 1.00711 1.18567 1.24056 1.77944 1.15285 1.22889 1.05220 1.74729 1.24711 1.21063 1.05349 1.19593 0.92865 0.97040 0.96476 1.21315 1.01775 0.93018 0.95333 1.21214 0.89715 0.98706 0.99327 1.21188 0.93979 0.93995 1.01360 1.98383 1.69359 1.51201 1.82890 1.17356 0.78585 0.97070 0.99022 1.91528 1.31310 1.95993 1.92126 1.20929 0.93411 0.99545 1.00537 1.20375 0.94577 0.93720 1.03183 1.21455 1.02081 0.85151 0.93185 1.21719 0.88246 1.01519 1.00258 1.28918 0.80119 0.49801 1.07206 1.93445 1.33196 1.29900 1.99985 1.93437 1.37212 1.25172 1.99986 1.21775 1.06014 0.83819 0.99768 1.21693 0.91368 0.95788 0.94388 0.74521 0.86776 0.82213 0.80746 0.83011 0.78955 0.79244 0.82914 0.82787 0.78639 0.77835 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 -0.55 -18.83 16.00 -3.78 -0.06 -18.89 16 2 C 0.56 14.22 7.74 86.86 0.67 14.89 16 3 N -0.69 -16.92 4.96 -452.33 -2.24 -19.17 16 4 C 0.31 9.92 2.71 43.50 0.12 10.04 16 5 C 0.05 2.51 7.16 138.33 0.99 3.51 16 6 N -0.38 -19.21 12.45 -50.85 -0.63 -19.85 16 7 N -0.22 -12.84 13.46 37.02 0.50 -12.34 16 8 N -0.22 -13.18 13.46 37.02 0.50 -12.68 16 9 N -0.39 -21.55 12.45 -50.85 -0.63 -22.18 16 10 C -0.06 -1.52 4.94 -19.87 -0.10 -1.62 16 11 C -0.10 -2.10 9.67 22.27 0.22 -1.88 16 12 C -0.07 -1.35 9.83 22.28 0.22 -1.13 16 13 C -0.08 -1.70 6.33 22.37 0.14 -1.56 16 14 Cl -0.05 -0.96 28.62 -2.72 -0.08 -1.03 16 15 C 0.10 2.42 7.28 22.39 0.16 2.58 16 16 F -0.13 -3.30 16.84 44.97 0.76 -2.54 16 17 C -0.12 -3.08 9.02 22.31 0.20 -2.88 16 18 C -0.12 -1.86 5.88 -20.04 -0.12 -1.97 16 19 C 0.00 -0.01 9.58 22.50 0.22 0.21 16 20 C -0.10 -1.49 9.74 22.45 0.22 -1.27 16 21 C 0.35 6.63 9.79 22.80 0.22 6.86 16 22 O -0.73 -25.33 17.23 -127.47 -2.20 -27.53 16 23 O -0.73 -24.53 17.23 -127.47 -2.20 -26.72 16 24 C -0.10 -1.23 9.74 22.45 0.22 -1.02 16 25 C -0.01 -0.15 9.53 22.50 0.21 0.06 16 26 H 0.42 7.07 4.91 -92.70 -0.46 6.61 16 27 H 0.11 3.71 7.44 -2.39 -0.02 3.69 16 28 H 0.16 3.00 8.03 -2.91 -0.02 2.97 16 29 H 0.18 2.23 8.06 -2.91 -0.02 2.21 16 30 H 0.15 3.43 6.93 -2.91 -0.02 3.41 16 31 H 0.19 2.48 7.64 -2.91 -0.02 2.46 16 32 H 0.19 2.67 7.75 -2.91 -0.02 2.65 16 33 H 0.34 10.03 8.90 -74.06 -0.66 9.37 16 34 H 0.34 9.87 8.90 -74.05 -0.66 9.22 16 35 H 0.20 2.20 7.75 -2.91 -0.02 2.18 16 36 H 0.21 0.79 6.39 -2.91 -0.02 0.77 16 Total: -1.00 -87.94 354.33 -4.64 -92.57 By element: Atomic # 1 Polarization: 47.49 SS G_CDS: -1.94 Total: 45.55 kcal Atomic # 6 Polarization: 21.23 SS G_CDS: 3.60 Total: 24.82 kcal Atomic # 7 Polarization: -83.71 SS G_CDS: -2.51 Total: -86.22 kcal Atomic # 8 Polarization: -68.70 SS G_CDS: -4.45 Total: -73.15 kcal Atomic # 9 Polarization: -3.30 SS G_CDS: 0.76 Total: -2.54 kcal Atomic # 17 Polarization: -0.96 SS G_CDS: -0.08 Total: -1.03 kcal Total: -87.94 -4.64 -92.57 kcal The number of atoms in the molecule is 36 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. REAL300019764242.mol2 37 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 195.438 kcal (2) G-P(sol) polarization free energy of solvation -87.937 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 107.501 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.637 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -92.574 kcal (6) G-S(sol) free energy of system = (1) + (5) 102.864 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.08 seconds