Wall clock time and date at job start Mon Jan 13 2020 19:28:45 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 1.21570 * 1 3 3 N 1.34774 * 120.00177 * 2 1 4 4 C 1.46499 * 120.00037 * 359.97438 * 3 2 1 5 5 C 1.50706 * 109.46676 * 84.99856 * 4 3 2 6 6 N 1.32509 * 126.60445 * 224.99851 * 5 4 3 7 7 N 1.28934 * 107.59386 * 179.97438 * 6 5 4 8 8 N 1.28757 * 109.00652 * 0.02562 * 7 6 5 9 9 N 1.28927 * 109.01282 * 359.97438 * 8 7 6 10 10 C 1.50696 * 109.47553 * 205.00052 * 4 3 2 11 11 C 1.38234 * 119.99962 * 319.72878 * 10 4 3 12 12 C 1.38237 * 120.00004 * 179.76500 * 11 10 4 13 13 C 1.38231 * 119.99846 * 0.50754 * 12 11 10 14 14 C 1.38238 * 119.99864 * 359.74916 * 13 12 11 15 15 C 1.38231 * 120.00027 * 140.00133 * 10 4 3 16 16 C 1.47726 * 119.99949 * 180.02562 * 2 1 3 17 17 C 1.39283 * 120.10630 * 179.72496 * 16 2 1 18 18 C 1.39143 * 119.75293 * 179.72068 * 17 16 2 19 Xx 1.57003 * 120.01033 * 180.27260 * 18 17 16 20 19 O 1.42005 * 119.99857 * 180.29678 * 19 18 17 21 20 O 1.41999 * 120.00132 * 0.30232 * 19 18 17 22 21 C 1.39612 * 119.97427 * 0.57103 * 18 17 16 23 22 C 1.37892 * 120.21659 * 359.70272 * 22 18 17 24 23 C 1.38484 * 120.24428 * 0.02562 * 23 22 18 25 24 F 1.35098 * 119.98786 * 180.02562 * 24 23 22 26 25 H 0.96995 * 120.00200 * 180.02562 * 3 2 1 27 26 H 1.08996 * 109.47220 * 325.00702 * 4 3 2 28 27 H 1.08005 * 119.99950 * 359.97438 * 11 10 4 29 28 H 1.08003 * 119.99918 * 180.22939 * 12 11 10 30 29 H 1.08003 * 119.99817 * 179.72453 * 13 12 11 31 30 H 1.08006 * 119.99325 * 179.97438 * 14 13 12 32 31 H 1.08003 * 120.00203 * 0.02562 * 15 10 4 33 32 H 1.08006 * 120.12300 * 359.97438 * 17 16 2 34 33 H 0.96693 * 114.00138 * 180.02562 * 20 19 18 35 34 H 0.96709 * 113.99885 * 179.97438 * 21 19 18 36 35 H 1.08005 * 119.89148 * 179.68082 * 22 18 17 37 36 H 1.07996 * 119.87729 * 179.97438 * 23 22 18 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 1.1572 2.4359 -0.0006 5 6 0.7982 2.8093 1.4147 6 7 -0.3744 3.2554 1.8410 7 7 -0.2762 3.4580 3.1105 8 7 0.9155 3.1551 3.4926 9 7 1.5944 2.7544 2.4725 10 6 2.0213 3.5147 -0.6009 11 6 3.3703 3.5653 -0.3032 12 6 4.1640 4.5519 -0.8577 13 6 3.6067 5.4942 -1.7017 14 6 2.2566 5.4467 -1.9952 15 6 1.4640 4.4569 -1.4449 16 6 1.9543 -1.2794 -0.0006 17 6 3.3471 -1.2820 -0.0064 18 6 4.0354 -2.4912 -0.0010 19 8 6.3076 -3.7355 -0.0018 20 8 6.3232 -1.2760 0.0000 21 6 3.3294 -3.6957 -0.0019 22 6 1.9505 -3.6918 -0.0019 23 6 1.2563 -2.4935 -0.0016 24 9 -0.0946 -2.4957 -0.0011 25 1 2.8596 1.1672 -0.0004 26 1 0.2467 2.3295 -0.5902 27 1 3.8048 2.8319 0.3601 28 1 5.2186 4.5892 -0.6280 29 1 4.2259 6.2677 -2.1314 30 1 1.8212 6.1833 -2.6543 31 1 0.4091 4.4203 -1.6737 32 1 3.8909 -0.3488 -0.0109 33 1 7.2699 -3.6405 -0.0014 34 1 7.2843 -1.3832 0.0003 35 1 3.8650 -4.6335 -0.0029 36 1 1.4099 -4.6267 -0.0030 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300019835491.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 19:28:45 Heat of formation + Delta-G solvation = 112.639549 kcal Electronic energy + Delta-G solvation = -29184.914799 eV Core-core repulsion = 24626.842994 eV Total energy + Delta-G solvation = -4558.071805 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 329.106 amu Computer time = 1.00 seconds Orbital eigenvalues (eV) -50.43215 -43.38455 -41.75622 -40.43853 -39.70781 -36.67907 -34.03789 -33.26168 -32.92438 -32.68156 -32.34553 -31.81495 -31.73336 -31.34514 -27.69561 -25.66680 -24.08877 -23.70488 -23.06724 -22.82425 -22.01728 -21.26054 -19.81195 -18.68542 -18.33682 -17.61561 -17.35805 -17.06010 -16.74980 -16.44353 -16.21170 -15.99733 -15.92642 -15.73654 -15.39571 -15.24924 -15.17355 -14.81726 -14.77186 -14.38834 -14.29638 -14.13012 -13.86249 -13.45116 -13.25235 -12.49621 -12.18580 -11.96299 -11.60041 -11.44643 -11.40863 -11.30954 -11.10723 -10.73838 -10.71996 -10.71043 -10.55357 -10.23281 -10.07010 -9.87000 -9.70076 -6.59430 -3.18969 -1.19034 -0.88190 0.28833 0.45036 1.09870 1.52450 1.89654 2.12394 2.14568 2.33746 2.55138 2.79220 2.80825 2.99353 3.21348 3.59944 3.62604 3.70724 3.81837 4.00001 4.08829 4.11375 4.18679 4.25316 4.26111 4.49831 4.57657 4.65547 4.80839 4.82875 4.95903 5.07974 5.23762 5.49230 5.55178 5.59436 5.61545 5.80034 6.03872 6.08892 6.24350 6.37864 6.56826 6.74076 8.98137 Molecular weight = 329.11amu Principal moments of inertia in cm(-1) A = 0.010026 B = 0.004620 C = 0.003780 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2791.942711 B = 6058.624069 C = 7405.385315 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.543 6.543 2 C 0.558 3.442 3 N -0.692 5.692 4 C 0.309 3.691 5 C 0.059 3.941 6 N -0.398 5.398 7 N -0.219 5.219 8 N -0.219 5.219 9 N -0.381 5.381 10 C -0.102 4.102 11 C -0.115 4.115 12 C -0.123 4.123 13 C -0.114 4.114 14 C -0.118 4.118 15 C -0.117 4.117 16 C -0.135 4.135 17 C -0.047 4.047 18 C 0.307 3.693 19 O -0.703 6.703 20 O -0.718 6.718 21 C -0.023 4.023 22 C -0.072 4.072 23 C 0.175 3.825 24 F -0.100 7.100 25 H 0.411 0.589 26 H 0.099 0.901 27 H 0.115 0.885 28 H 0.146 0.854 29 H 0.157 0.843 30 H 0.154 0.846 31 H 0.127 0.873 32 H 0.178 0.822 33 H 0.342 0.658 34 H 0.339 0.661 35 H 0.218 0.782 36 H 0.245 0.755 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.293 -11.898 -14.696 20.267 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 -0.421 6.421 2 C 0.344 3.656 3 N -0.344 5.344 4 C 0.201 3.799 5 C -0.225 4.225 6 N -0.262 5.262 7 N -0.211 5.211 8 N -0.211 5.211 9 N -0.245 5.245 10 C -0.103 4.103 11 C -0.133 4.133 12 C -0.141 4.141 13 C -0.132 4.132 14 C -0.136 4.136 15 C -0.135 4.135 16 C -0.139 4.139 17 C -0.065 4.065 18 C 0.298 3.702 19 O -0.534 6.534 20 O -0.549 6.549 21 C -0.041 4.041 22 C -0.089 4.089 23 C 0.154 3.846 24 F -0.078 7.078 25 H 0.250 0.750 26 H 0.117 0.883 27 H 0.133 0.867 28 H 0.164 0.836 29 H 0.174 0.826 30 H 0.171 0.829 31 H 0.144 0.856 32 H 0.195 0.805 33 H 0.178 0.822 34 H 0.175 0.825 35 H 0.235 0.765 36 H 0.261 0.739 Dipole moment (debyes) X Y Z Total from point charges 4.582 -11.580 -13.632 18.464 hybrid contribution 2.523 0.341 -0.070 2.547 sum 7.106 -11.239 -13.702 19.093 Atomic orbital electron populations 1.90913 1.13894 1.87134 1.50133 1.18028 0.86973 0.83791 0.76794 1.45768 1.10826 1.04482 1.73321 1.17323 0.94402 0.81448 0.86760 1.26211 0.89714 1.08323 0.98265 1.74714 1.24718 1.21283 1.05468 1.77886 1.15331 1.22841 1.05057 1.77857 1.00625 1.18685 1.23918 1.74626 1.30609 1.22375 0.96909 1.19662 0.94396 0.97502 0.98751 1.21030 0.93101 1.00086 0.99128 1.21431 1.00847 0.94522 0.97255 1.21586 0.95406 0.98799 0.97416 1.21452 0.94211 0.97932 1.00010 1.21197 1.00631 0.94962 0.96739 1.19626 0.88854 0.94164 1.11273 1.21276 0.89357 1.00486 0.95369 1.28265 0.36867 0.93994 1.11058 1.93407 1.24070 1.35978 1.99986 1.93459 1.23827 1.37611 1.99987 1.21994 0.90209 0.98897 0.92963 1.21631 0.88008 0.98992 1.00255 1.18343 0.78506 0.92918 0.94812 1.91705 1.27127 1.97055 1.91866 0.75007 0.88350 0.86664 0.83626 0.82571 0.82876 0.85552 0.80533 0.82239 0.82485 0.76513 0.73934 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 -0.54 -23.43 14.99 -3.94 -0.06 -23.49 16 2 C 0.56 19.43 7.73 86.75 0.67 20.10 16 3 N -0.69 -24.47 4.96 -452.69 -2.25 -26.71 16 4 C 0.31 13.03 2.71 43.50 0.12 13.15 16 5 C 0.06 3.21 7.16 138.33 0.99 4.20 16 6 N -0.40 -24.55 12.45 -50.84 -0.63 -25.18 16 7 N -0.22 -14.28 13.46 37.02 0.50 -13.78 16 8 N -0.22 -14.02 13.46 37.02 0.50 -13.53 16 9 N -0.38 -22.33 12.45 -50.84 -0.63 -22.96 16 10 C -0.10 -3.67 4.94 -19.87 -0.10 -3.77 16 11 C -0.11 -3.78 9.04 22.27 0.20 -3.57 16 12 C -0.12 -3.25 10.05 22.27 0.22 -3.02 16 13 C -0.11 -2.63 10.05 22.27 0.22 -2.41 16 14 C -0.12 -2.95 10.05 22.27 0.22 -2.73 16 15 C -0.12 -3.70 9.67 22.27 0.22 -3.49 16 16 C -0.13 -3.19 5.87 -20.08 -0.12 -3.31 16 17 C -0.05 -0.98 9.24 22.74 0.21 -0.77 16 18 C 0.31 5.91 9.79 22.82 0.22 6.14 16 19 O -0.70 -21.32 17.23 -127.47 -2.20 -23.52 16 20 O -0.72 -24.89 17.23 -127.47 -2.20 -27.09 16 21 C -0.02 -0.21 9.74 22.52 0.22 0.01 16 22 C -0.07 -0.45 10.00 22.25 0.22 -0.22 16 23 C 0.18 3.08 7.29 22.77 0.17 3.25 16 24 F -0.10 -2.36 15.54 44.97 0.70 -1.67 16 25 H 0.41 12.40 4.91 -92.71 -0.46 11.94 16 26 H 0.10 4.28 7.44 -2.39 -0.02 4.27 16 27 H 0.12 3.83 6.94 -2.91 -0.02 3.81 16 28 H 0.15 3.07 8.06 -2.91 -0.02 3.05 16 29 H 0.16 2.45 8.06 -2.91 -0.02 2.42 16 30 H 0.15 2.80 8.06 -2.91 -0.02 2.77 16 31 H 0.13 3.85 8.04 -2.91 -0.02 3.83 16 32 H 0.18 4.00 6.10 -2.91 -0.02 3.98 16 33 H 0.34 8.94 8.90 -74.06 -0.66 8.28 16 34 H 0.34 9.99 8.90 -74.05 -0.66 9.33 16 35 H 0.22 0.99 7.76 -2.91 -0.02 0.97 16 36 H 0.24 -0.94 8.06 -2.91 -0.02 -0.96 16 Total: -1.00 -96.16 336.32 -4.55 -100.70 By element: Atomic # 1 Polarization: 55.65 SS G_CDS: -1.97 Total: 53.68 kcal Atomic # 6 Polarization: 19.85 SS G_CDS: 3.69 Total: 23.55 kcal Atomic # 7 Polarization: -99.65 SS G_CDS: -2.52 Total: -102.16 kcal Atomic # 8 Polarization: -69.65 SS G_CDS: -4.45 Total: -74.10 kcal Atomic # 9 Polarization: -2.36 SS G_CDS: 0.70 Total: -1.67 kcal Total: -96.16 -4.55 -100.70 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. REAL300019835491.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 213.343 kcal (2) G-P(sol) polarization free energy of solvation -96.157 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 117.186 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.546 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -100.703 kcal (6) G-S(sol) free energy of system = (1) + (5) 112.640 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.00 seconds