Wall clock time and date at job start Mon Jan 13 2020 21:54:36 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 1.21925 * 1 3 3 O 1.21919 * 120.00325 * 2 1 4 4 C 1.50697 * 119.99904 * 179.97438 * 2 1 3 5 5 C 1.50700 * 109.23962 * 0.02562 * 4 2 1 6 6 O 1.21286 * 119.99904 * 105.54463 * 5 4 2 7 7 N 1.34772 * 120.00089 * 285.54614 * 5 4 2 8 8 C 1.39675 * 120.00037 * 183.87636 * 7 5 4 9 9 C 1.37842 * 119.64965 * 144.52557 * 8 7 5 10 10 C 1.40282 * 119.56695 * 179.97438 * 9 8 7 11 11 C 1.40774 * 120.97061 * 179.97438 * 10 9 8 12 12 C 1.35730 * 119.99521 * 180.02562 * 11 10 9 13 13 C 1.40475 * 120.84086 * 359.97438 * 12 11 10 14 Xx 1.56997 * 119.71518 * 180.02562 * 13 12 11 15 14 O 1.42004 * 119.99626 * 179.97438 * 14 13 12 16 15 O 1.41999 * 120.00332 * 359.97438 * 14 13 12 17 16 C 1.38431 * 120.56365 * 0.02562 * 13 12 11 18 17 C 1.40179 * 119.50327 * 359.97438 * 17 13 12 19 18 C 1.40754 * 120.99331 * 179.73151 * 18 17 13 20 19 C 1.35861 * 119.90956 * 179.74681 * 19 18 17 21 20 C 1.52588 * 109.21022 * 119.42867 * 4 2 1 22 21 C 1.53043 * 109.98757 * 190.26888 * 21 4 2 23 22 S 1.81671 * 108.99690 * 296.35129 * 22 21 4 24 23 O 1.42108 * 108.66107 * 299.96783 * 23 22 21 25 24 O 1.42094 * 108.74586 * 168.66310 * 23 22 21 26 25 C 1.81672 * 101.30764 * 54.29770 * 23 22 21 27 26 C 1.52591 * 109.24709 * 240.56390 * 4 2 1 28 27 H 0.97004 * 120.00370 * 3.86815 * 7 5 4 29 28 H 1.08003 * 120.21681 * 359.97339 * 9 8 7 30 29 H 1.07999 * 120.00186 * 359.97438 * 11 10 9 31 30 H 1.07996 * 119.57947 * 179.97438 * 12 11 10 32 31 H 0.96700 * 113.99655 * 180.02562 * 15 14 13 33 32 H 0.96702 * 113.99693 * 179.97438 * 16 14 13 34 33 H 1.07997 * 120.24919 * 179.97438 * 17 13 12 35 34 H 1.08004 * 120.04792 * 359.97438 * 19 18 17 36 35 H 1.07998 * 119.56343 * 180.24690 * 20 19 18 37 36 H 1.09000 * 109.38424 * 310.42295 * 21 4 2 38 37 H 1.08995 * 109.38666 * 70.10981 * 21 4 2 39 38 H 1.09003 * 109.54514 * 176.49613 * 22 21 4 40 39 H 1.09001 * 109.54694 * 56.20936 * 22 21 4 41 40 H 1.09001 * 109.54720 * 185.84794 * 26 23 22 42 41 H 1.08997 * 109.54879 * 65.55931 * 26 23 22 43 42 H 1.09002 * 109.38120 * 289.90972 * 27 4 2 44 43 H 1.09000 * 109.38440 * 49.59595 * 27 4 2 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 1.8289 1.0558 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 0.9888 -2.4465 0.0005 6 8 0.8064 -3.0899 -1.0114 7 7 0.3114 -2.7525 1.1247 8 6 -0.5396 -3.8598 1.1479 9 6 -0.6502 -4.6109 2.2984 10 6 -1.5058 -5.7223 2.3199 11 6 -1.6409 -6.5103 3.4786 12 6 -2.4741 -7.5817 3.4773 13 6 -3.2103 -7.9200 2.3298 14 8 -4.9143 -9.5117 1.2013 15 8 -4.2846 -9.9433 3.5394 16 6 -3.0996 -7.1654 1.1745 17 6 -2.2446 -6.0547 1.1548 18 6 -2.1038 -5.2689 -0.0045 19 6 -1.2728 -4.1941 0.0025 20 6 2.8369 -1.3865 -1.2544 21 6 3.4098 -2.7977 -1.4044 22 16 4.5091 -3.1421 0.0004 23 8 5.5605 -2.1861 0.0000 24 8 4.8282 -4.5267 0.0017 25 6 3.4103 -2.7972 1.4054 26 6 2.8374 -1.3862 1.2553 27 1 0.4150 -2.2037 1.9179 28 1 -0.0818 -4.3454 3.1775 29 1 -1.0810 -6.2627 4.3683 30 1 -2.5723 -8.1818 4.3698 31 1 -5.4746 -10.2916 1.3146 32 1 -4.8967 -10.6877 3.4604 33 1 -3.6677 -7.4303 0.2951 34 1 -2.6585 -5.5178 -0.8972 35 1 -1.1721 -3.5927 -0.8889 36 1 2.2299 -1.1478 -2.1277 37 1 3.6549 -0.6702 -1.1775 38 1 3.9743 -2.8651 -2.3344 39 1 2.5957 -3.5224 -1.4168 40 1 3.9752 -2.8645 2.3352 41 1 2.5963 -3.5220 1.4183 42 1 3.6553 -0.6699 1.1778 43 1 2.2307 -1.1472 2.1287 There are 69 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 69 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300009850704.mol2 44 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 21:54:36 Heat of formation + Delta-G solvation = -108.454048 kcal Electronic energy + Delta-G solvation = -35411.964178 eV Core-core repulsion = 30362.574654 eV Total energy + Delta-G solvation = -5049.389524 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 379.105 amu Computer time = 1.47 seconds Orbital eigenvalues (eV) -42.57243 -41.61184 -39.66627 -38.24887 -38.05643 -37.14623 -36.73933 -35.72466 -34.95992 -34.01774 -33.14280 -32.77033 -32.56964 -31.31384 -30.23211 -29.14061 -24.97102 -24.85814 -24.72283 -23.44317 -23.18679 -22.10292 -20.37408 -19.98882 -19.25422 -18.46000 -18.03173 -17.68280 -17.49471 -17.34076 -17.22044 -16.78284 -16.51464 -15.98311 -15.90155 -15.81529 -15.71277 -15.40235 -15.14652 -15.04933 -14.88433 -14.84583 -14.70715 -14.48945 -14.06690 -14.03491 -13.89009 -13.54553 -13.47285 -13.28204 -13.19497 -13.13202 -12.96029 -12.81762 -12.40265 -12.30959 -11.88665 -11.65916 -11.33046 -11.20976 -11.16888 -11.08360 -10.79302 -10.40971 -10.30427 -10.19278 -9.78025 -9.65703 -9.09167 -6.57726 -2.86754 -1.10709 -0.98610 -0.64803 0.50143 1.15049 1.57155 1.63680 1.86634 2.59682 2.62235 2.76979 2.87439 2.88583 3.10809 3.28128 3.39077 3.42102 3.46891 3.56673 3.65731 3.69322 3.77571 3.93093 3.99163 4.03820 4.11304 4.22573 4.30358 4.35285 4.44730 4.47205 4.57366 4.60907 4.71238 4.74337 4.83756 4.87978 4.97252 4.99000 5.07387 5.12101 5.16302 5.25689 5.65639 6.18149 6.42215 6.60570 6.90961 7.90379 8.20087 Molecular weight = 379.10amu Principal moments of inertia in cm(-1) A = 0.013136 B = 0.002650 C = 0.002439 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2130.957086 B =10565.057449 C =11477.393541 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.713 6.713 2 C 0.505 3.495 3 O -0.709 6.709 4 C -0.162 4.162 5 C 0.552 3.448 6 O -0.537 6.537 7 N -0.655 5.655 8 C 0.165 3.835 9 C -0.117 4.117 10 C -0.032 4.032 11 C -0.010 4.010 12 C -0.117 4.117 13 C 0.321 3.679 14 O -0.755 6.755 15 O -0.732 6.732 16 C -0.075 4.075 17 C -0.035 4.035 18 C -0.072 4.072 19 C -0.114 4.114 20 C -0.072 4.072 21 C -0.610 4.610 22 S 2.423 3.577 23 O -0.966 6.966 24 O -0.970 6.970 25 C -0.592 4.592 26 C -0.089 4.089 27 H 0.426 0.574 28 H 0.192 0.808 29 H 0.228 0.772 30 H 0.185 0.815 31 H 0.331 0.669 32 H 0.334 0.666 33 H 0.177 0.823 34 H 0.160 0.840 35 H 0.127 0.873 36 H 0.067 0.933 37 H 0.092 0.908 38 H 0.153 0.847 39 H 0.156 0.844 40 H 0.186 0.814 41 H 0.146 0.854 42 H 0.098 0.902 43 H 0.109 0.891 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.237 -10.132 9.169 13.847 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 -0.630 6.630 2 C 0.341 3.659 3 O -0.625 6.625 4 C -0.167 4.167 5 C 0.342 3.658 6 O -0.415 6.415 7 N -0.299 5.299 8 C 0.070 3.930 9 C -0.137 4.137 10 C -0.033 4.033 11 C -0.026 4.026 12 C -0.134 4.134 13 C 0.315 3.685 14 O -0.586 6.586 15 O -0.563 6.563 16 C -0.093 4.093 17 C -0.035 4.035 18 C -0.090 4.090 19 C -0.134 4.134 20 C -0.111 4.111 21 C -0.739 4.739 22 S 2.608 3.392 23 O -0.964 6.964 24 O -0.967 6.967 25 C -0.723 4.723 26 C -0.128 4.128 27 H 0.266 0.734 28 H 0.209 0.791 29 H 0.244 0.756 30 H 0.202 0.798 31 H 0.166 0.834 32 H 0.168 0.832 33 H 0.194 0.806 34 H 0.177 0.823 35 H 0.145 0.855 36 H 0.086 0.914 37 H 0.111 0.889 38 H 0.172 0.828 39 H 0.173 0.827 40 H 0.203 0.797 41 H 0.164 0.836 42 H 0.116 0.884 43 H 0.127 0.873 Dipole moment (debyes) X Y Z Total from point charges 3.828 -9.209 8.387 13.031 hybrid contribution -2.666 -1.268 -0.589 3.010 sum 1.162 -10.477 7.799 13.112 Atomic orbital electron populations 1.90697 1.18833 1.90687 1.62778 1.18107 0.85746 0.86260 0.75791 1.90683 1.74167 1.35105 1.62562 1.22170 0.97621 0.97611 0.99328 1.20312 0.80412 0.82570 0.82550 1.90519 1.66044 1.52646 1.32283 1.43431 1.42384 1.28062 1.16056 1.18204 0.90742 0.88331 0.95729 1.21225 1.00598 0.92852 0.99044 1.18295 0.95874 0.96036 0.93071 1.21545 0.93912 0.87920 0.99249 1.21397 0.95021 0.98752 0.98243 1.28631 0.81228 0.61486 0.97131 1.93460 1.68639 1.49000 1.47514 1.93450 1.66634 1.50829 1.45402 1.21776 0.98168 0.90721 0.98604 1.17616 0.96997 0.92870 0.96049 1.21006 0.97606 0.92947 0.97449 1.21205 0.94815 0.98148 0.99213 1.20796 0.99174 0.94369 0.96739 1.30486 1.16897 1.05989 1.20566 1.07672 0.77574 0.73993 0.79934 1.93545 1.52739 1.63695 1.86386 1.93540 1.83573 1.32956 1.86621 1.30237 1.16503 1.04774 1.20828 1.21159 1.00463 0.94597 0.96541 0.73392 0.79130 0.75560 0.79773 0.83443 0.83154 0.80596 0.82280 0.85482 0.91377 0.88943 0.82849 0.82684 0.79678 0.83580 0.88383 0.87306 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 -0.71 -41.87 16.89 19.04 0.32 -41.55 16 2 C 0.50 26.60 6.61 71.23 0.47 27.07 16 3 O -0.71 -42.61 17.76 19.06 0.34 -42.27 16 4 C -0.16 -5.99 0.58 -53.95 -0.03 -6.02 16 5 C 0.55 18.30 3.63 87.66 0.32 18.62 16 6 O -0.54 -19.08 11.10 -3.05 -0.03 -19.12 16 7 N -0.66 -16.36 4.34 -303.57 -1.32 -17.67 16 8 C 0.17 3.39 6.27 38.24 0.24 3.63 16 9 C -0.12 -1.27 9.69 22.67 0.22 -1.05 16 10 C -0.03 -0.34 5.74 -21.25 -0.12 -0.46 16 11 C -0.01 -0.05 9.73 22.31 0.22 0.17 16 12 C -0.12 -1.34 9.65 22.23 0.21 -1.12 16 13 C 0.32 6.54 9.78 22.86 0.22 6.76 16 14 O -0.75 -28.23 17.19 -127.47 -2.19 -30.42 16 15 O -0.73 -25.70 17.20 -127.47 -2.19 -27.89 16 16 C -0.08 -1.30 9.49 22.79 0.22 -1.09 16 17 C -0.03 -0.52 5.74 -21.28 -0.12 -0.64 16 18 C -0.07 -1.27 9.74 22.33 0.22 -1.05 16 19 C -0.11 -2.69 8.58 22.16 0.19 -2.50 16 20 C -0.07 -2.54 4.19 30.47 0.13 -2.42 16 21 C -0.61 -16.71 5.98 72.00 0.43 -16.28 16 22 S 2.42 61.36 5.31 -56.49 -0.30 61.06 16 23 O -0.97 -30.48 17.94 -127.38 -2.29 -32.76 16 24 O -0.97 -28.47 18.10 -127.38 -2.31 -30.78 16 25 C -0.59 -11.09 6.05 71.99 0.44 -10.66 16 26 C -0.09 -2.42 4.14 30.47 0.13 -2.30 16 27 H 0.43 8.93 7.72 -92.71 -0.72 8.21 16 28 H 0.19 0.39 8.06 -2.91 -0.02 0.36 16 29 H 0.23 -1.19 8.06 -2.91 -0.02 -1.21 16 30 H 0.19 1.93 7.73 -2.91 -0.02 1.91 16 31 H 0.33 10.85 8.90 -74.06 -0.66 10.19 16 32 H 0.33 10.31 8.90 -74.06 -0.66 9.65 16 33 H 0.18 3.19 7.73 -2.91 -0.02 3.17 16 34 H 0.16 2.23 8.06 -2.91 -0.02 2.20 16 35 H 0.13 3.83 6.23 -2.91 -0.02 3.81 16 36 H 0.07 2.66 8.09 -2.39 -0.02 2.64 16 37 H 0.09 3.27 8.01 -2.39 -0.02 3.25 16 38 H 0.15 3.48 8.14 -2.39 -0.02 3.46 16 39 H 0.16 4.33 5.16 -2.39 -0.01 4.31 16 40 H 0.19 1.92 8.14 -2.39 -0.02 1.90 16 41 H 0.15 2.24 6.30 -2.39 -0.02 2.23 16 42 H 0.10 2.86 8.01 -2.39 -0.02 2.84 16 43 H 0.11 2.50 7.30 -2.39 -0.02 2.48 16 Total: -1.00 -100.41 371.99 -8.90 -109.32 By element: Atomic # 1 Polarization: 63.71 SS G_CDS: -2.31 Total: 61.40 kcal Atomic # 6 Polarization: 7.31 SS G_CDS: 3.37 Total: 10.68 kcal Atomic # 7 Polarization: -16.36 SS G_CDS: -1.32 Total: -17.67 kcal Atomic # 8 Polarization: -216.43 SS G_CDS: -8.35 Total: -224.78 kcal Atomic # 16 Polarization: 61.36 SS G_CDS: -0.30 Total: 61.06 kcal Total: -100.41 -8.90 -109.32 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. REAL300009850704.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 0.863 kcal (2) G-P(sol) polarization free energy of solvation -100.413 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -99.550 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.904 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -109.317 kcal (6) G-S(sol) free energy of system = (1) + (5) -108.454 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.48 seconds