Wall clock time and date at job start Mon Jan 13 2020 19:37:30 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 C 1.47716 * 119.99426 * 2 1 4 4 C 1.39282 * 120.10571 * 145.09302 * 3 2 1 5 5 C 1.39154 * 119.75625 * 179.97438 * 4 3 2 6 Xx 1.56995 * 120.01210 * 180.02562 * 5 4 3 7 6 O 1.42008 * 120.00363 * 359.97438 * 6 5 4 8 7 O 1.42003 * 120.00331 * 179.97438 * 6 5 4 9 8 C 1.39613 * 119.97209 * 0.27267 * 5 4 3 10 9 C 1.37898 * 120.21440 * 359.42428 * 9 5 4 11 10 C 1.38484 * 120.24513 * 0.60037 * 10 9 5 12 11 F 1.35096 * 119.98586 * 179.69755 * 11 10 9 13 12 N 1.34773 * 120.00040 * 180.02562 * 2 1 3 14 13 C 1.47158 * 120.97823 * 185.35320 * 13 2 1 15 14 C 1.53293 * 108.38201 * 230.51426 * 14 13 2 16 15 O 1.42966 * 109.22078 * 307.69520 * 15 14 13 17 16 C 1.42953 * 114.16579 * 62.58610 * 16 15 14 18 17 C 1.47147 * 120.98650 * 5.07245 * 13 2 1 19 18 C 1.50704 * 109.67941 * 9.76197 * 18 13 2 20 19 N 1.32103 * 126.53460 * 61.70737 * 19 18 13 21 20 N 1.28943 * 107.64552 * 179.86901 * 20 19 18 22 21 N 1.28791 * 108.88720 * 0.39911 * 21 20 19 23 22 N 1.28937 * 108.89365 * 359.74537 * 22 21 20 24 23 H 1.08001 * 120.12105 * 0.02562 * 4 3 2 25 24 H 0.96692 * 114.00255 * 179.97438 * 7 6 5 26 25 H 0.96709 * 113.99250 * 0.02562 * 8 6 5 27 26 H 1.08000 * 119.89162 * 179.70815 * 9 5 4 28 27 H 1.08000 * 119.87763 * 180.30061 * 10 9 5 29 28 H 1.09003 * 109.68007 * 350.23720 * 14 13 2 30 29 H 1.08993 * 109.67800 * 110.78780 * 14 13 2 31 30 H 1.08999 * 109.51828 * 67.62562 * 15 14 13 32 31 H 1.09008 * 109.51024 * 187.77465 * 15 14 13 33 32 H 1.09011 * 109.51354 * 57.33852 * 17 16 15 34 33 H 1.09000 * 109.51807 * 177.44128 * 17 16 15 35 34 H 1.08997 * 109.68211 * 249.21292 * 18 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 1.2157 0.0000 0.0000 3 6 1.9541 1.2793 0.0000 4 6 3.1592 1.3904 0.6895 5 6 3.8491 2.5989 0.6842 6 8 5.7336 1.6166 2.1657 7 8 5.9123 3.9638 1.4529 8 6 3.3295 3.6956 -0.0060 9 6 2.1394 3.5826 -0.6934 10 6 1.4452 2.3843 -0.6938 11 9 0.2767 2.2812 -1.3639 12 7 1.8896 -1.1672 -0.0005 13 6 3.3562 -1.1951 0.1172 14 6 3.9147 -2.0752 -1.0068 15 8 3.2518 -3.3418 -0.9863 16 6 1.8452 -3.2702 -1.2307 17 6 1.1802 -2.4515 -0.1126 18 6 -0.2666 -2.2040 -0.4543 19 7 -0.7279 -1.6148 -1.5430 20 7 -2.0147 -1.5978 -1.4628 21 7 -2.3708 -2.1500 -0.3551 22 7 -1.3151 -2.5297 0.2803 23 1 3.5571 0.5415 1.2256 24 1 6.5736 1.7937 2.6106 25 1 5.4768 4.6628 0.9460 26 1 3.8636 4.6343 -0.0053 27 1 1.7449 4.4331 -1.2296 28 1 3.7514 -0.1837 0.0223 29 1 3.6389 -1.6110 1.0841 30 1 3.7439 -1.5904 -1.9680 31 1 4.9844 -2.2217 -0.8571 32 1 1.6668 -2.7896 -2.1928 33 1 1.4260 -4.2763 -1.2431 34 1 1.2476 -2.9917 0.8316 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 REAL300019847499.mol2 35 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 19:37:30 Heat of formation + Delta-G solvation = 87.176352 kcal Electronic energy + Delta-G solvation = -28552.890100 eV Core-core repulsion = 24059.710357 eV Total energy + Delta-G solvation = -4493.179743 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.106 amu Computer time = 2.46 seconds Orbital eigenvalues (eV) -50.39814 -43.28135 -41.97433 -40.24673 -39.25395 -36.21415 -34.52370 -33.38374 -33.15847 -32.67672 -32.55301 -31.65240 -30.65270 -28.94477 -25.93515 -25.65644 -24.08117 -23.36466 -22.59416 -22.15340 -20.57707 -19.00462 -18.72992 -18.21959 -17.55856 -17.28018 -16.95222 -16.70553 -16.48307 -16.18927 -16.15109 -15.89116 -15.75046 -15.51231 -15.28864 -15.01459 -14.87847 -14.74996 -14.31290 -14.06963 -13.53307 -13.27893 -13.01106 -12.58425 -12.26280 -12.01226 -11.71071 -11.53815 -11.43142 -11.34508 -11.03442 -10.85900 -10.56381 -10.51956 -10.42354 -10.22354 -9.77273 -9.41117 -6.79188 -3.10780 -1.01135 -0.77129 1.24700 1.36113 1.86918 2.36501 2.45064 2.49142 2.64128 2.71437 2.86020 3.14642 3.22037 3.51967 3.61551 3.74385 3.81722 3.91107 3.98657 4.09495 4.12480 4.26066 4.32752 4.33478 4.52021 4.58141 4.72533 4.76703 4.88145 5.08122 5.45005 5.85672 5.89190 6.01082 6.15284 6.17136 6.50169 6.59375 6.89188 9.20765 Molecular weight = 309.11amu Principal moments of inertia in cm(-1) A = 0.015305 B = 0.006105 C = 0.004785 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1828.987114 B = 4585.037499 C = 5850.165712 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.520 6.520 2 C 0.544 3.456 3 C -0.134 4.134 4 C -0.064 4.064 5 C 0.247 3.753 6 O -0.606 6.606 7 O -0.692 6.692 8 C -0.035 4.035 9 C -0.083 4.083 10 C 0.150 3.850 11 F -0.119 7.119 12 N -0.602 5.602 13 C 0.040 3.960 14 C 0.042 3.958 15 O -0.377 6.377 16 C 0.079 3.921 17 C 0.228 3.772 18 C 0.088 3.912 19 N -0.373 5.373 20 N -0.217 5.217 21 N -0.227 5.227 22 N -0.410 5.410 23 H 0.194 0.806 24 H 0.356 0.644 25 H 0.333 0.667 26 H 0.227 0.773 27 H 0.231 0.769 28 H 0.129 0.871 29 H 0.104 0.896 30 H 0.060 0.940 31 H 0.148 0.852 32 H 0.053 0.947 33 H 0.110 0.890 34 H 0.095 0.905 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 17.670 11.746 -1.668 21.283 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 -0.393 6.393 2 C 0.331 3.669 3 C -0.139 4.139 4 C -0.082 4.082 5 C 0.233 3.767 6 O -0.439 6.439 7 O -0.516 6.516 8 C -0.052 4.052 9 C -0.101 4.101 10 C 0.129 3.871 11 F -0.097 7.097 12 N -0.338 5.338 13 C -0.080 4.080 14 C -0.035 4.035 15 O -0.295 6.295 16 C 0.000 4.000 17 C 0.122 3.878 18 C -0.194 4.194 19 N -0.239 5.239 20 N -0.210 5.210 21 N -0.219 5.219 22 N -0.275 5.275 23 H 0.211 0.789 24 H 0.193 0.807 25 H 0.168 0.832 26 H 0.244 0.756 27 H 0.247 0.753 28 H 0.146 0.854 29 H 0.122 0.878 30 H 0.079 0.921 31 H 0.166 0.834 32 H 0.071 0.929 33 H 0.128 0.872 34 H 0.113 0.887 Dipole moment (debyes) X Y Z Total from point charges 15.738 11.081 -1.824 19.334 hybrid contribution 0.784 0.198 0.729 1.089 sum 16.522 11.279 -1.096 20.035 Atomic orbital electron populations 1.91073 1.14757 1.85756 1.47741 1.18248 0.86848 0.83909 0.77895 1.19737 0.94547 0.95188 1.04420 1.21523 0.89428 0.99119 0.98147 1.28905 0.62195 0.94269 0.91307 1.93366 1.43755 1.31587 1.75189 1.94034 1.48709 1.33300 1.75594 1.22236 0.92596 0.99933 0.90449 1.21643 0.91492 0.96955 1.00003 1.18542 0.82839 0.94183 0.91499 1.91688 1.44809 1.96504 1.76740 1.48121 1.08389 1.04487 1.72765 1.23680 0.77230 1.04654 1.02455 1.23302 0.99146 0.83753 0.97289 1.87960 1.18910 1.30128 1.92508 1.22767 0.81148 1.00720 0.95330 1.19748 0.83572 0.84142 1.00341 1.24975 0.96649 1.04639 0.93160 1.74366 1.03809 1.20674 1.25004 1.77757 1.05926 1.20864 1.16410 1.77787 1.23089 1.17320 1.03657 1.74432 0.96703 1.26425 1.29906 0.78930 0.80683 0.83227 0.75636 0.75308 0.85355 0.87785 0.92127 0.83426 0.92884 0.87164 0.88719 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 -0.52 -27.43 11.99 -3.93 -0.05 -27.48 16 2 C 0.54 21.15 7.12 86.75 0.62 21.77 16 3 C -0.13 -3.48 5.53 -20.08 -0.11 -3.59 16 4 C -0.06 -1.23 7.15 22.74 0.16 -1.07 16 5 C 0.25 3.77 9.79 22.82 0.22 3.99 16 6 O -0.61 -17.23 17.23 -127.47 -2.20 -19.43 16 7 O -0.69 -18.77 17.83 -127.47 -2.27 -21.04 16 8 C -0.03 -0.21 9.62 22.52 0.22 0.01 16 9 C -0.08 -0.67 10.00 22.25 0.22 -0.45 16 10 C 0.15 3.31 7.25 22.77 0.17 3.47 16 11 F -0.12 -3.90 16.09 44.97 0.72 -3.17 16 12 N -0.60 -20.78 3.01 -800.42 -2.41 -23.20 16 13 C 0.04 0.89 5.14 86.35 0.44 1.33 16 14 C 0.04 0.86 6.98 72.08 0.50 1.36 16 15 O -0.38 -10.49 10.74 -148.98 -1.60 -12.09 16 16 C 0.08 2.74 6.29 72.22 0.45 3.19 16 17 C 0.23 9.41 3.64 44.36 0.16 9.57 16 18 C 0.09 4.90 4.51 138.59 0.62 5.52 16 19 N -0.37 -22.53 10.64 -51.29 -0.55 -23.08 16 20 N -0.22 -14.39 13.47 37.02 0.50 -13.89 16 21 N -0.23 -15.20 13.47 37.02 0.50 -14.70 16 22 N -0.41 -25.72 12.43 -51.29 -0.64 -26.36 16 23 H 0.19 3.68 5.07 -2.91 -0.01 3.67 16 24 H 0.36 8.97 9.20 -74.06 -0.68 8.29 16 25 H 0.33 5.14 7.10 -74.05 -0.53 4.61 16 26 H 0.23 -0.66 6.47 -2.91 -0.02 -0.68 16 27 H 0.23 -0.15 8.06 -2.91 -0.02 -0.17 16 28 H 0.13 2.27 3.65 -2.48 -0.01 2.26 16 29 H 0.10 2.00 8.14 -2.39 -0.02 1.98 16 30 H 0.06 1.25 8.14 -2.39 -0.02 1.23 16 31 H 0.15 1.89 8.14 -2.38 -0.02 1.87 16 32 H 0.05 2.00 8.13 -2.38 -0.02 1.98 16 33 H 0.11 3.71 8.14 -2.39 -0.02 3.69 16 34 H 0.10 3.80 8.14 -2.39 -0.02 3.78 16 Total: -1.00 -101.12 298.32 -5.70 -106.82 By element: Atomic # 1 Polarization: 33.89 SS G_CDS: -1.39 Total: 32.50 kcal Atomic # 6 Polarization: 41.43 SS G_CDS: 3.68 Total: 45.12 kcal Atomic # 7 Polarization: -98.62 SS G_CDS: -2.60 Total: -101.22 kcal Atomic # 8 Polarization: -73.93 SS G_CDS: -6.12 Total: -80.04 kcal Atomic # 9 Polarization: -3.90 SS G_CDS: 0.72 Total: -3.17 kcal Total: -101.12 -5.70 -106.82 kcal The number of atoms in the molecule is 34 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. REAL300019847499.mol2 35 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 193.992 kcal (2) G-P(sol) polarization free energy of solvation -101.119 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 92.874 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.698 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -106.816 kcal (6) G-S(sol) free energy of system = (1) + (5) 87.176 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.46 seconds