Wall clock time and date at job start Mon Jan 13 2020 18:34:15 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 1.21561 * 1 3 3 C 1.47721 * 120.00232 * 2 1 4 4 C 1.39287 * 120.10627 * 233.87525 * 3 2 1 5 5 C 1.39148 * 119.75658 * 180.28794 * 4 3 2 6 Xx 1.57000 * 120.01406 * 179.70022 * 5 4 3 7 6 O 1.42002 * 119.99947 * 180.02562 * 6 5 4 8 7 O 1.41996 * 119.99908 * 0.02781 * 6 5 4 9 8 C 1.39618 * 119.96742 * 359.72938 * 5 4 3 10 9 C 1.37894 * 120.22179 * 0.02562 * 9 5 4 11 10 C 1.38482 * 120.23930 * 0.02562 * 10 9 5 12 11 F 1.35106 * 119.98429 * 179.97438 * 11 10 9 13 12 N 1.34782 * 120.00091 * 179.97438 * 2 1 3 14 13 C 1.46927 * 120.63020 * 185.51466 * 13 2 1 15 14 C 1.53622 * 108.54178 * 126.37345 * 14 13 2 16 15 C 1.53045 * 109.24231 * 54.85243 * 15 14 13 17 16 C 1.50704 * 109.44754 * 178.50067 * 16 15 14 18 17 N 1.32096 * 126.53740 * 59.74571 * 17 16 15 19 18 N 1.28944 * 107.64558 * 179.87040 * 18 17 16 20 19 N 1.28783 * 108.88993 * 0.40104 * 19 18 17 21 20 N 1.28941 * 108.89350 * 359.75298 * 20 19 18 22 21 C 1.53037 * 109.53787 * 298.51374 * 16 15 14 23 22 C 1.46923 * 120.62882 * 5.79802 * 13 2 1 24 23 H 1.08007 * 120.12409 * 0.02562 * 4 3 2 25 24 H 0.96700 * 114.00307 * 180.02562 * 7 6 5 26 25 H 0.96707 * 113.99787 * 180.02562 * 8 6 5 27 26 H 1.08007 * 119.88716 * 179.97438 * 9 5 4 28 27 H 1.07996 * 119.87981 * 179.97438 * 10 9 5 29 28 H 1.08997 * 109.58311 * 246.20176 * 14 13 2 30 29 H 1.08996 * 109.58808 * 6.62770 * 14 13 2 31 30 H 1.09002 * 109.63058 * 294.86339 * 15 14 13 32 31 H 1.08993 * 109.46348 * 174.73922 * 15 14 13 33 32 H 1.08993 * 109.45739 * 58.53883 * 16 15 14 34 33 H 1.09004 * 109.49724 * 301.41297 * 22 16 15 35 34 H 1.09000 * 109.52344 * 181.33735 * 22 16 15 36 35 H 1.09001 * 109.58650 * 353.37004 * 23 13 2 37 36 H 1.09000 * 109.59113 * 113.65219 * 23 13 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 1.2156 0.0000 0.0000 3 6 1.9543 1.2793 0.0000 4 6 2.9188 1.5291 -0.9733 5 6 3.6145 2.7342 -0.9629 6 8 5.4181 4.2488 -2.0416 7 8 4.9867 2.0474 -3.0499 8 6 3.3401 3.6894 0.0177 9 6 2.3814 3.4430 0.9777 10 6 1.6845 2.2463 0.9764 11 9 0.7466 2.0100 1.9197 12 7 1.8895 -1.1672 0.0005 13 6 3.3536 -1.1862 0.1220 14 6 3.7351 -2.1111 1.2878 15 6 3.1052 -3.4882 1.0662 16 6 3.5067 -4.4102 2.1886 17 7 3.2623 -4.2360 3.4750 18 7 3.7635 -5.2416 4.1077 19 7 4.3202 -6.0333 3.2581 20 7 4.1754 -5.5437 2.0741 21 6 1.5809 -3.3549 1.0364 22 6 1.1745 -2.4444 -0.1266 23 1 3.1290 0.7885 -1.7308 24 1 6.0699 4.3331 -2.7509 25 1 5.6745 2.3123 -3.6760 26 1 3.8812 4.6241 0.0249 27 1 2.1739 4.1856 1.7339 28 1 3.7922 -1.5601 -0.8031 29 1 3.7170 -0.1778 0.3197 30 1 3.3690 -1.6900 2.2242 31 1 4.8196 -2.2102 1.3329 32 1 3.4525 -3.8979 0.1178 33 1 1.2351 -2.9221 1.9752 34 1 1.1317 -4.3389 0.9022 35 1 0.0997 -2.2664 -0.0930 36 1 1.4371 -2.9176 -1.0728 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) 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 REAL300020185609.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 18:34:15 Heat of formation + Delta-G solvation = 79.357505 kcal Electronic energy + Delta-G solvation = -27034.565013 eV Core-core repulsion = 22704.190792 eV Total energy + Delta-G solvation = -4330.374221 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 307.122 amu Computer time = 0.90 seconds Orbital eigenvalues (eV) -50.47201 -43.37584 -41.93179 -40.15644 -38.67661 -35.05873 -33.49571 -33.22159 -32.86604 -32.63216 -32.05359 -31.72566 -31.01108 -27.17420 -25.38088 -24.59630 -23.84336 -23.17861 -22.56114 -21.38315 -20.34184 -19.11012 -18.63716 -18.17669 -17.47483 -17.00938 -16.40271 -16.35865 -16.26613 -16.06850 -15.76272 -15.34631 -15.28150 -15.16785 -15.04122 -14.82177 -14.65394 -14.39432 -14.25610 -14.06155 -13.39576 -13.16022 -12.72134 -12.55359 -12.32112 -11.91120 -11.63023 -11.45065 -11.36995 -11.27727 -11.18939 -10.91420 -10.68178 -10.66123 -10.65456 -10.20545 -9.92541 -9.88506 -6.56935 -3.13722 -1.05646 -0.82459 1.08692 1.46765 1.72973 2.14717 2.20267 2.37543 2.58966 2.78843 3.03612 3.15061 3.48390 3.62768 3.65634 3.86702 3.97942 4.09202 4.12342 4.19840 4.27312 4.28535 4.36503 4.52972 4.53668 4.59531 4.68423 4.76323 4.83119 4.87451 5.11304 5.13756 5.31068 5.53386 5.64694 5.99075 6.02870 6.31840 6.39274 6.57848 6.67477 9.04448 Molecular weight = 307.12amu Principal moments of inertia in cm(-1) A = 0.015631 B = 0.004135 C = 0.003792 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1790.931742 B = 6770.545874 C = 7381.570988 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.545 6.545 2 C 0.566 3.434 3 C -0.126 4.126 4 C -0.047 4.047 5 C 0.310 3.690 6 O -0.709 6.709 7 O -0.718 6.718 8 C -0.035 4.035 9 C -0.071 4.071 10 C 0.164 3.836 11 F -0.107 7.107 12 N -0.593 5.593 13 C 0.109 3.891 14 C -0.113 4.113 15 C 0.026 3.974 16 C 0.072 3.928 17 N -0.401 5.401 18 N -0.224 5.224 19 N -0.224 5.224 20 N -0.412 5.412 21 C -0.110 4.110 22 C 0.123 3.877 23 H 0.187 0.813 24 H 0.341 0.659 25 H 0.339 0.661 26 H 0.211 0.789 27 H 0.237 0.763 28 H 0.106 0.894 29 H 0.104 0.896 30 H 0.057 0.943 31 H 0.072 0.928 32 H 0.094 0.906 33 H 0.051 0.949 34 H 0.068 0.932 35 H 0.096 0.904 36 H 0.104 0.896 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.269 23.200 -9.219 25.515 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 -0.424 6.424 2 C 0.353 3.647 3 C -0.131 4.131 4 C -0.065 4.065 5 C 0.302 3.698 6 O -0.540 6.540 7 O -0.549 6.549 8 C -0.052 4.052 9 C -0.089 4.089 10 C 0.143 3.857 11 F -0.085 7.085 12 N -0.324 5.324 13 C -0.013 4.013 14 C -0.152 4.152 15 C 0.004 3.996 16 C -0.211 4.211 17 N -0.265 5.265 18 N -0.216 5.216 19 N -0.216 5.216 20 N -0.276 5.276 21 C -0.150 4.150 22 C 0.001 3.999 23 H 0.204 0.796 24 H 0.176 0.824 25 H 0.175 0.825 26 H 0.227 0.773 27 H 0.253 0.747 28 H 0.124 0.876 29 H 0.122 0.878 30 H 0.076 0.924 31 H 0.091 0.909 32 H 0.112 0.888 33 H 0.070 0.930 34 H 0.086 0.914 35 H 0.114 0.886 36 H 0.122 0.878 Dipole moment (debyes) X Y Z Total from point charges -6.694 22.165 -7.289 24.274 hybrid contribution 1.468 -0.007 -1.789 2.314 sum -5.227 22.158 -9.077 24.509 Atomic orbital electron populations 1.90860 1.13801 1.86809 1.50908 1.17851 0.86552 0.83268 0.77044 1.19559 0.98961 0.97091 0.97466 1.21272 0.90121 0.96498 0.98587 1.28239 0.74662 0.95073 0.71856 1.93403 1.61679 1.47441 1.51524 1.93428 1.60536 1.46860 1.54067 1.21903 0.94983 1.01364 0.86957 1.21546 0.92228 0.96494 0.98597 1.18226 0.87828 0.93648 0.85988 1.91685 1.61371 1.94417 1.61038 1.48165 1.08554 1.05741 1.69952 1.22206 0.78023 1.01494 0.99546 1.21860 1.00839 0.93661 0.98838 1.19254 0.95613 0.91946 0.92754 1.26147 1.03807 0.96809 0.94324 1.74525 1.24714 1.21727 1.05486 1.77904 1.14948 1.01004 1.27785 1.77895 1.22515 1.26120 0.95049 1.74582 1.21836 1.11736 1.19446 1.21758 0.94299 0.99917 0.99003 1.21739 0.98144 0.81449 0.98540 0.79563 0.82367 0.82497 0.77272 0.74657 0.87610 0.87762 0.92404 0.90893 0.88791 0.93045 0.91361 0.88603 0.87839 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 -0.55 -15.89 16.26 -3.91 -0.06 -15.96 16 2 C 0.57 12.68 6.89 86.75 0.60 13.28 16 3 C -0.13 -1.91 4.62 -20.08 -0.09 -2.00 16 4 C -0.05 -0.64 7.46 22.74 0.17 -0.47 16 5 C 0.31 4.42 9.79 22.82 0.22 4.64 16 6 O -0.71 -19.86 17.23 -127.47 -2.20 -22.06 16 7 O -0.72 -21.89 17.23 -127.47 -2.20 -24.08 16 8 C -0.03 -0.19 9.74 22.52 0.22 0.03 16 9 C -0.07 -0.16 10.00 22.25 0.22 0.06 16 10 C 0.16 1.81 7.28 22.77 0.17 1.98 16 11 F -0.11 -1.76 16.63 44.97 0.75 -1.01 16 12 N -0.59 -13.06 2.97 -821.64 -2.44 -15.49 16 13 C 0.11 2.15 5.59 86.51 0.48 2.63 16 14 C -0.11 -3.35 5.36 30.82 0.17 -3.18 16 15 C 0.03 0.95 2.62 -11.51 -0.03 0.92 16 16 C 0.07 3.76 6.87 138.59 0.95 4.72 16 17 N -0.40 -23.24 12.43 -51.29 -0.64 -23.88 16 18 N -0.22 -14.16 13.47 37.02 0.50 -13.67 16 19 N -0.22 -14.19 13.47 37.02 0.50 -13.69 16 20 N -0.41 -24.26 12.43 -51.29 -0.64 -24.89 16 21 C -0.11 -3.54 5.34 30.67 0.16 -3.38 16 22 C 0.12 2.90 6.44 86.36 0.56 3.45 16 23 H 0.19 2.70 7.45 -2.91 -0.02 2.68 16 24 H 0.34 8.23 8.90 -74.06 -0.66 7.58 16 25 H 0.34 8.86 8.90 -74.05 -0.66 8.20 16 26 H 0.21 0.53 7.76 -2.91 -0.02 0.51 16 27 H 0.24 -1.53 8.06 -2.91 -0.02 -1.55 16 28 H 0.11 1.70 8.14 -2.39 -0.02 1.68 16 29 H 0.10 1.58 5.37 -2.39 -0.01 1.56 16 30 H 0.06 1.93 8.14 -2.39 -0.02 1.91 16 31 H 0.07 2.24 8.14 -2.39 -0.02 2.22 16 32 H 0.09 3.13 8.14 -2.39 -0.02 3.11 16 33 H 0.05 1.89 8.14 -2.38 -0.02 1.87 16 34 H 0.07 2.28 8.14 -2.39 -0.02 2.26 16 35 H 0.10 2.34 7.00 -2.39 -0.02 2.32 16 36 H 0.10 1.94 8.14 -2.39 -0.02 1.92 16 Total: -1.00 -91.61 320.53 -4.18 -95.79 By element: Atomic # 1 Polarization: 37.81 SS G_CDS: -1.55 Total: 36.26 kcal Atomic # 6 Polarization: 18.89 SS G_CDS: 3.80 Total: 22.69 kcal Atomic # 7 Polarization: -88.91 SS G_CDS: -2.71 Total: -91.62 kcal Atomic # 8 Polarization: -57.64 SS G_CDS: -4.46 Total: -62.10 kcal Atomic # 9 Polarization: -1.76 SS G_CDS: 0.75 Total: -1.01 kcal Total: -91.61 -4.18 -95.79 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. REAL300020185609.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 175.143 kcal (2) G-P(sol) polarization free energy of solvation -91.606 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 83.537 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.180 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -95.786 kcal (6) G-S(sol) free energy of system = (1) + (5) 79.358 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.91 seconds