Wall clock time and date at job start Mon Jan 13 2020 14:51:17 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 1.34776 * 120.00224 * 2 1 4 4 C 1.46500 * 119.99837 * 359.97438 * 3 2 1 5 5 C 1.50705 * 112.84797 * 48.80880 * 4 3 2 6 6 N 1.32104 * 126.53173 * 134.35163 * 5 4 3 7 7 N 1.28944 * 107.63423 * 179.86833 * 6 5 4 8 8 N 1.28783 * 108.89729 * 0.39979 * 7 6 5 9 9 N 1.28943 * 108.88926 * 359.74717 * 8 7 6 10 10 C 1.53775 * 113.61809 * 277.49622 * 4 3 2 11 11 C 1.53777 * 87.08303 * 270.88744 * 10 4 3 12 12 C 1.53776 * 87.08214 * 334.56566 * 11 10 4 13 13 C 1.47713 * 119.99673 * 179.97438 * 2 1 3 14 14 C 1.39288 * 120.10654 * 179.97438 * 13 2 1 15 15 C 1.39147 * 119.75479 * 180.02562 * 14 13 2 16 Xx 1.57003 * 120.01200 * 180.02562 * 15 14 13 17 16 O 1.41999 * 120.00115 * 359.97438 * 16 15 14 18 17 O 1.42001 * 119.99889 * 179.97438 * 16 15 14 19 18 C 1.39616 * 119.97634 * 0.27346 * 15 14 13 20 19 C 1.37897 * 120.21195 * 359.44403 * 19 15 14 21 20 C 1.38489 * 120.24605 * 0.56153 * 20 19 15 22 21 F 1.35095 * 119.98664 * 179.73651 * 21 20 19 23 22 H 0.97001 * 119.99794 * 180.02562 * 3 2 1 24 23 H 1.09007 * 113.61057 * 25.43941 * 10 4 3 25 24 H 1.08999 * 113.61705 * 156.33291 * 10 4 3 26 25 H 1.09000 * 113.61314 * 220.01757 * 11 10 4 27 26 H 1.09001 * 113.61746 * 89.12045 * 11 10 4 28 27 H 1.09003 * 113.61291 * 270.88544 * 12 11 10 29 28 H 1.08992 * 113.61600 * 139.98043 * 12 11 10 30 29 H 1.07998 * 120.11910 * 359.97438 * 14 13 2 31 30 H 0.96700 * 114.00257 * 180.02562 * 17 16 15 32 31 H 0.96700 * 113.99794 * 179.97438 * 18 16 15 33 32 H 1.07996 * 119.89387 * 179.72919 * 19 15 14 34 33 H 1.08001 * 119.87663 * 180.27625 * 20 19 15 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 1.1672 0.0000 4 6 1.1571 2.4359 -0.0006 5 6 0.0721 2.4856 1.0441 6 7 -0.1772 3.4843 1.8722 7 7 -1.1820 3.1429 2.6046 8 7 -1.5623 1.9601 2.2658 9 7 -0.8075 1.5366 1.3101 10 6 0.6904 2.8772 -1.3978 11 6 2.0426 3.5965 -1.5361 12 6 2.0695 3.6739 -0.0005 13 6 1.9542 -1.2793 0.0006 14 6 3.3471 -1.2819 0.0000 15 6 4.0353 -2.4913 0.0000 16 8 6.3232 -1.2762 -0.0005 17 8 6.3074 -3.7356 0.0006 18 6 3.3293 -3.6957 -0.0052 19 6 1.9503 -3.6918 0.0012 20 6 1.2562 -2.4934 0.0011 21 9 -0.0948 -2.4957 0.0020 22 1 2.8596 1.1671 -0.0004 23 1 0.5620 2.0505 -2.0965 24 1 -0.1641 3.5536 -1.3793 25 1 1.9717 4.5700 -2.0212 26 1 2.8296 2.9698 -1.9556 27 1 1.5920 4.5682 0.4000 28 1 3.0544 3.4904 0.4288 29 1 3.8908 -0.3488 -0.0012 30 1 7.2842 -1.3834 -0.0009 31 1 7.2697 -3.6407 0.0002 32 1 3.8648 -4.6336 -0.0096 33 1 1.4096 -4.6267 0.0016 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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). 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 REAL300019866957.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 14:51:17 Heat of formation + Delta-G solvation = 128.755522 kcal Electronic energy + Delta-G solvation = -25485.411748 eV Core-core repulsion = 21312.717205 eV Total energy + Delta-G solvation = -4172.694543 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 293.106 amu Computer time = 2.01 seconds Orbital eigenvalues (eV) -50.33677 -43.30960 -41.64462 -40.35269 -38.86232 -34.72885 -33.22994 -33.03588 -32.67641 -32.60928 -31.73618 -31.56430 -26.87016 -26.72258 -25.45437 -23.97063 -22.76613 -22.36791 -21.68051 -20.15461 -19.42797 -18.38275 -17.99501 -17.36575 -17.13416 -16.64237 -16.15300 -16.01183 -15.93431 -15.58114 -15.43263 -15.22065 -15.14270 -14.83846 -14.67848 -14.19985 -14.11515 -13.38385 -13.35519 -13.12396 -12.45912 -12.10003 -11.85967 -11.54360 -11.37332 -11.27937 -11.05648 -10.99983 -10.97676 -10.63831 -10.52020 -10.39401 -10.20227 -10.07434 -9.76317 -6.57400 -3.14936 -1.07963 -0.81827 1.29124 1.66658 2.13719 2.25140 2.39092 2.43625 2.63552 2.88485 3.06759 3.29292 3.49192 3.60862 3.68599 3.76996 3.94217 4.06252 4.19489 4.29904 4.35799 4.55561 4.70168 4.82283 4.85448 4.93002 5.05173 5.07092 5.18190 5.35957 5.68000 5.76419 5.97999 6.37208 6.40342 6.49541 6.58979 7.20507 9.17128 Molecular weight = 293.11amu Principal moments of inertia in cm(-1) A = 0.016455 B = 0.005726 C = 0.004771 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1701.240418 B = 4888.485657 C = 5867.846853 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.473 6.473 2 C 0.528 3.472 3 N -0.691 5.691 4 C 0.245 3.755 5 C 0.053 3.947 6 N -0.398 5.398 7 N -0.230 5.230 8 N -0.242 5.242 9 N -0.344 5.344 10 C -0.131 4.131 11 C -0.110 4.110 12 C -0.120 4.120 13 C -0.126 4.126 14 C -0.045 4.045 15 C 0.308 3.692 16 O -0.719 6.719 17 O -0.710 6.710 18 C -0.031 4.031 19 C -0.075 4.075 20 C 0.167 3.833 21 F -0.103 7.103 22 H 0.414 0.586 23 H 0.071 0.929 24 H 0.062 0.938 25 H 0.093 0.907 26 H 0.110 0.890 27 H 0.085 0.915 28 H 0.094 0.906 29 H 0.186 0.814 30 H 0.339 0.661 31 H 0.340 0.660 32 H 0.214 0.786 33 H 0.238 0.762 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.907 -12.318 -10.650 20.172 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 -0.343 6.343 2 C 0.311 3.689 3 N -0.347 5.347 4 C 0.155 3.845 5 C -0.230 4.230 6 N -0.263 5.263 7 N -0.222 5.222 8 N -0.235 5.235 9 N -0.207 5.207 10 C -0.171 4.171 11 C -0.147 4.147 12 C -0.159 4.159 13 C -0.130 4.130 14 C -0.064 4.064 15 C 0.299 3.701 16 O -0.550 6.550 17 O -0.541 6.541 18 C -0.048 4.048 19 C -0.093 4.093 20 C 0.146 3.854 21 F -0.081 7.081 22 H 0.253 0.747 23 H 0.090 0.910 24 H 0.081 0.919 25 H 0.111 0.889 26 H 0.129 0.871 27 H 0.104 0.896 28 H 0.112 0.888 29 H 0.203 0.797 30 H 0.175 0.825 31 H 0.176 0.824 32 H 0.231 0.769 33 H 0.254 0.746 Dipole moment (debyes) X Y Z Total from point charges 8.615 -12.270 -9.862 17.945 hybrid contribution 2.655 0.434 -0.002 2.690 sum 11.270 -11.836 -9.864 19.089 Atomic orbital electron populations 1.91192 1.12914 1.85879 1.44289 1.18117 0.87625 0.83727 0.79384 1.45284 1.09945 1.03626 1.75887 1.19223 0.89223 0.84777 0.91303 1.26066 1.02639 0.91115 1.03179 1.74478 1.13855 1.29288 1.08672 1.77865 1.10209 1.10105 1.24002 1.77989 1.25267 1.07477 1.12756 1.75153 1.05959 1.28130 1.11498 1.23214 0.99119 1.00234 0.94572 1.22839 0.95554 1.01954 0.94371 1.23157 0.99013 0.95390 0.98293 1.19918 0.88711 0.94631 1.09776 1.21353 0.89003 1.00343 0.95650 1.28340 0.36246 0.94151 1.11337 1.93446 1.23817 1.37745 1.99987 1.93420 1.23919 1.36806 1.99987 1.21905 0.90092 0.99043 0.93752 1.21565 0.88106 0.98983 1.00614 1.18436 0.78511 0.93274 0.95139 1.91717 1.27403 1.97075 1.91875 0.74703 0.90993 0.91928 0.88886 0.87118 0.89599 0.88792 0.79679 0.82523 0.82405 0.76915 0.74574 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 -0.47 -21.93 11.63 -3.93 -0.05 -21.97 16 2 C 0.53 18.46 7.48 86.75 0.65 19.11 16 3 N -0.69 -22.14 5.17 -426.88 -2.21 -24.35 16 4 C 0.24 9.58 1.14 3.38 0.00 9.58 16 5 C 0.05 2.94 7.02 138.59 0.97 3.91 16 6 N -0.40 -23.90 11.68 -51.29 -0.60 -24.50 16 7 N -0.23 -15.10 13.47 37.02 0.50 -14.60 16 8 N -0.24 -16.10 13.47 37.02 0.50 -15.60 16 9 N -0.34 -21.21 8.71 -51.29 -0.45 -21.65 16 10 C -0.13 -4.48 7.43 31.12 0.23 -4.25 16 11 C -0.11 -2.61 7.99 31.12 0.25 -2.36 16 12 C -0.12 -3.71 7.22 31.12 0.22 -3.49 16 13 C -0.13 -2.96 5.87 -20.08 -0.12 -3.08 16 14 C -0.05 -0.87 9.24 22.74 0.21 -0.66 16 15 C 0.31 5.69 9.79 22.82 0.22 5.91 16 16 O -0.72 -23.44 17.23 -127.47 -2.20 -25.64 16 17 O -0.71 -21.39 17.23 -127.47 -2.20 -23.59 16 18 C -0.03 -0.30 9.74 22.52 0.22 -0.08 16 19 C -0.08 -0.60 10.00 22.25 0.22 -0.38 16 20 C 0.17 3.25 7.29 22.77 0.17 3.41 16 21 F -0.10 -2.83 15.54 44.97 0.70 -2.13 16 22 H 0.41 9.64 6.66 -92.71 -0.62 9.02 16 23 H 0.07 2.36 8.14 -2.38 -0.02 2.34 16 24 H 0.06 2.43 8.10 -2.39 -0.02 2.41 16 25 H 0.09 1.87 8.14 -2.39 -0.02 1.85 16 26 H 0.11 1.97 8.14 -2.39 -0.02 1.95 16 27 H 0.09 3.09 7.62 -2.39 -0.02 3.07 16 28 H 0.09 2.39 8.12 -2.39 -0.02 2.38 16 29 H 0.19 3.40 6.10 -2.91 -0.02 3.38 16 30 H 0.34 9.38 8.90 -74.06 -0.66 8.72 16 31 H 0.34 8.79 8.90 -74.06 -0.66 8.13 16 32 H 0.21 1.21 7.76 -2.91 -0.02 1.18 16 33 H 0.24 -0.31 8.06 -2.91 -0.02 -0.34 16 Total: -1.00 -97.46 298.98 -4.86 -102.32 By element: Atomic # 1 Polarization: 46.20 SS G_CDS: -2.12 Total: 44.09 kcal Atomic # 6 Polarization: 24.38 SS G_CDS: 3.25 Total: 27.64 kcal Atomic # 7 Polarization: -98.45 SS G_CDS: -2.25 Total: -100.71 kcal Atomic # 8 Polarization: -66.77 SS G_CDS: -4.44 Total: -71.21 kcal Atomic # 9 Polarization: -2.83 SS G_CDS: 0.70 Total: -2.13 kcal Total: -97.46 -4.86 -102.32 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. REAL300019866957.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 231.073 kcal (2) G-P(sol) polarization free energy of solvation -97.462 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 133.612 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.856 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -102.318 kcal (6) G-S(sol) free energy of system = (1) + (5) 128.756 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.02 seconds