Wall clock time and date at job start Mon Jan 13 2020 22:37:53 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.21922 * 1 3 3 O 1.21925 * 119.99778 * 2 1 4 4 C 1.50697 * 120.00405 * 179.97438 * 2 1 3 5 5 O 1.42899 * 109.46911 * 359.97438 * 4 2 1 6 6 C 1.42896 * 114.00231 * 179.97438 * 5 4 2 7 7 C 1.50703 * 109.47480 * 180.02562 * 6 5 4 8 8 C 1.36089 * 126.52457 * 89.99967 * 7 6 5 9 9 C 1.47422 * 126.44565 * 0.02952 * 8 7 6 10 10 O 1.21612 * 120.00119 * 353.52494 * 9 8 7 11 11 N 1.34781 * 119.99823 * 173.53151 * 9 8 7 12 12 C 1.46923 * 120.63133 * 172.85616 * 11 9 8 13 13 C 1.53196 * 108.77370 * 126.40991 * 12 11 9 14 14 C 1.53036 * 109.31203 * 54.63757 * 13 12 11 15 15 C 1.53042 * 109.53866 * 298.63326 * 14 13 12 16 Xx 1.56999 * 109.49912 * 181.31845 * 15 14 13 17 16 O 1.41994 * 120.00120 * 149.99586 * 16 15 14 18 17 O 1.41997 * 119.99934 * 329.99984 * 16 15 14 19 18 C 1.46924 * 120.62986 * 352.87774 * 11 9 8 20 19 N 1.36063 * 107.10146 * 180.28494 * 8 7 6 21 20 C 1.29929 * 108.47772 * 359.56446 * 20 8 7 22 21 O 1.34048 * 109.24516 * 0.44281 * 21 20 8 23 22 H 1.09002 * 109.47534 * 240.00004 * 4 2 1 24 23 H 1.09002 * 109.47201 * 119.99279 * 4 2 1 25 24 H 1.09001 * 109.46917 * 60.00214 * 6 5 4 26 25 H 1.09003 * 109.47419 * 300.00560 * 6 5 4 27 26 H 1.08999 * 109.58728 * 6.62265 * 12 11 9 28 27 H 1.08995 * 109.70595 * 246.26592 * 12 11 9 29 28 H 1.09000 * 109.49873 * 294.68566 * 13 12 11 30 29 H 1.09009 * 109.49713 * 174.58625 * 13 12 11 31 30 H 1.08998 * 109.45835 * 178.61461 * 14 13 12 32 31 H 1.08998 * 109.45084 * 58.64448 * 14 13 12 33 32 H 1.09006 * 109.49699 * 301.38337 * 15 14 13 34 33 H 0.96703 * 114.00263 * 179.97438 * 17 16 15 35 34 H 0.96702 * 114.00044 * 179.97438 * 18 16 15 36 35 H 1.08991 * 109.58850 * 113.80047 * 19 11 9 37 36 H 1.09002 * 109.58914 * 353.37081 * 19 11 9 38 37 H 1.08006 * 125.37741 * 180.16047 * 21 20 8 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 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0006 5 8 1.0442 -2.3912 0.0017 6 6 1.6588 -3.6813 0.0017 7 6 0.5921 -4.7459 0.0023 8 6 0.0185 -5.3183 -1.0911 9 6 0.3240 -5.0140 -2.5008 10 8 1.0747 -4.0977 -2.7762 11 7 -0.2287 -5.7512 -3.4844 12 6 -0.0608 -5.3669 -4.8926 13 6 0.4971 -6.5649 -5.6674 14 6 -0.4129 -7.7761 -5.4507 15 6 -0.4425 -8.1344 -3.9631 16 8 -1.0746 -10.2943 -2.6802 17 8 -2.4446 -9.6430 -4.6161 18 6 -1.0110 -6.9542 -3.1689 19 7 -0.8941 -6.2201 -0.6381 20 6 -0.8746 -6.2087 0.6610 21 8 0.0265 -5.3098 1.0814 22 1 2.5995 -1.3624 0.8906 23 1 2.5994 -1.3632 -0.8894 24 1 2.2795 -3.7880 0.8913 25 1 2.2784 -3.7887 -0.8886 26 1 0.6346 -4.5305 -4.9626 27 1 -1.0243 -5.0772 -5.3118 28 1 1.5004 -6.7949 -5.3088 29 1 0.5361 -6.3247 -6.7300 30 1 -0.0317 -8.6233 -6.0207 31 1 -1.4218 -7.5367 -5.7866 32 1 0.5696 -8.3501 -3.6206 33 1 -1.6867 -11.0410 -2.6267 34 1 -2.9436 -10.4436 -4.4039 35 1 -2.0531 -6.7955 -3.4460 36 1 -0.9425 -7.1652 -2.1017 37 1 -1.4907 -6.8230 1.3010 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) 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300009850829.mol2 38 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 22:37:53 Heat of formation + Delta-G solvation = -77.205809 kcal Electronic energy + Delta-G solvation = -27078.131129 eV Core-core repulsion = 22672.186794 eV Total energy + Delta-G solvation = -4405.944335 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 300.128 amu Computer time = 0.95 seconds Orbital eigenvalues (eV) -43.71078 -40.67628 -38.11703 -37.65679 -36.24046 -35.31598 -33.56424 -32.23217 -31.90248 -31.62961 -31.37027 -31.13770 -27.72080 -26.45140 -25.32498 -24.15095 -23.49236 -22.14192 -21.31736 -19.97006 -18.23559 -18.06185 -17.23576 -16.96908 -16.35107 -15.80995 -15.66233 -15.61153 -15.26306 -15.19916 -14.93618 -14.50141 -14.27661 -14.10540 -13.88486 -13.67530 -13.58964 -13.22132 -13.06809 -12.84671 -12.77425 -12.28831 -11.95326 -11.82373 -11.62166 -11.32325 -11.15736 -10.74842 -10.29276 -9.86703 -9.78340 -9.54475 -9.23874 -9.00568 -8.72584 -7.68474 -7.55291 -7.13111 -5.12871 -1.65361 0.80214 1.68583 2.12412 2.41533 2.85387 3.31822 3.47215 3.62782 3.71532 3.99432 4.00857 4.16843 4.31465 4.46634 4.75965 4.82259 4.91474 4.94598 5.01877 5.05514 5.21651 5.28841 5.32366 5.39346 5.39490 5.53055 5.62200 5.74099 6.12607 6.15029 6.52946 6.63572 6.68030 7.15951 7.61497 7.69136 7.75458 7.86532 10.46519 10.90211 Molecular weight = 300.13amu Principal moments of inertia in cm(-1) A = 0.019396 B = 0.004285 C = 0.003722 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1443.259362 B = 6532.417333 C = 7520.580945 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.674 6.674 2 C 0.500 3.500 3 O -0.694 6.694 4 C 0.000 4.000 5 O -0.345 6.345 6 C 0.125 3.875 7 C 0.079 3.921 8 C -0.077 4.077 9 C 0.617 3.383 10 O -0.489 6.489 11 N -0.595 5.595 12 C 0.089 3.911 13 C -0.113 4.113 14 C -0.173 4.173 15 C 0.387 3.613 16 O -0.718 6.718 17 O -0.727 6.727 18 C 0.032 3.968 19 N -0.471 5.471 20 C 0.194 3.806 21 O -0.184 6.184 22 H 0.048 0.952 23 H 0.052 0.948 24 H 0.066 0.934 25 H 0.095 0.905 26 H 0.120 0.880 27 H 0.089 0.911 28 H 0.085 0.915 29 H 0.120 0.880 30 H 0.110 0.890 31 H 0.115 0.885 32 H 0.146 0.854 33 H 0.325 0.675 34 H 0.324 0.676 35 H 0.108 0.892 36 H 0.174 0.826 37 H 0.260 0.740 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.997 -21.438 -8.521 23.091 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 -0.588 6.588 2 C 0.334 3.666 3 O -0.611 6.611 4 C -0.078 4.078 5 O -0.264 6.264 6 C 0.048 3.952 7 C 0.021 3.979 8 C -0.196 4.196 9 C 0.405 3.595 10 O -0.361 6.361 11 N -0.332 5.332 12 C -0.032 4.032 13 C -0.151 4.151 14 C -0.210 4.210 15 C 0.359 3.641 16 O -0.547 6.547 17 O -0.556 6.556 18 C -0.090 4.090 19 N -0.201 5.201 20 C -0.033 4.033 21 O -0.070 6.070 22 H 0.066 0.934 23 H 0.070 0.930 24 H 0.084 0.916 25 H 0.113 0.887 26 H 0.138 0.862 27 H 0.107 0.893 28 H 0.104 0.896 29 H 0.138 0.862 30 H 0.128 0.872 31 H 0.133 0.867 32 H 0.163 0.837 33 H 0.159 0.841 34 H 0.157 0.843 35 H 0.126 0.874 36 H 0.190 0.810 37 H 0.276 0.724 Dipole moment (debyes) X Y Z Total from point charges 1.501 -19.617 -9.207 21.722 hybrid contribution -0.474 -1.895 0.693 2.072 sum 1.027 -21.511 -8.515 23.158 Atomic orbital electron populations 1.90646 1.17639 1.90034 1.60453 1.17952 0.86654 0.85054 0.76916 1.90689 1.74235 1.32359 1.63825 1.24132 0.94186 0.90336 0.99170 1.88199 1.32363 1.10608 1.95249 1.20918 0.88853 0.82735 1.02713 1.23544 0.96099 0.95137 0.83094 1.21134 1.01296 1.02363 0.94831 1.16728 0.79033 0.81271 0.82440 1.90928 1.33915 1.28938 1.82305 1.47903 1.54695 1.23526 1.07031 1.22094 1.04029 0.98309 0.78790 1.22316 0.98700 0.90240 1.03804 1.22840 1.04995 0.99938 0.93238 1.32285 0.77108 0.57641 0.97060 1.93486 1.52917 1.46558 1.61788 1.93462 1.58020 1.44379 1.59726 1.23313 0.98018 0.80417 1.07232 1.70275 1.19498 1.20053 1.10247 1.28148 0.91847 0.92229 0.91113 1.84451 1.43174 1.43297 1.36032 0.93383 0.93007 0.91564 0.88739 0.86198 0.89278 0.89602 0.86242 0.87204 0.86684 0.83692 0.84138 0.84250 0.87393 0.80976 0.72449 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.67 -25.24 17.40 -26.63 -0.46 -25.70 16 2 C 0.50 17.09 8.13 36.00 0.29 17.39 16 3 O -0.69 -25.35 18.00 -20.23 -0.36 -25.72 16 4 C 0.00 0.01 6.50 36.00 0.23 0.24 16 5 O -0.35 -8.51 9.86 -55.08 -0.54 -9.05 16 6 C 0.13 2.20 5.87 36.01 0.21 2.41 16 7 C 0.08 1.25 7.07 -35.08 -0.25 1.00 16 8 C -0.08 -1.13 6.67 -83.02 -0.55 -1.69 16 9 C 0.62 8.68 7.67 -12.52 -0.10 8.58 16 10 O -0.49 -8.30 14.32 5.27 0.08 -8.23 16 11 N -0.59 -5.89 2.97 -174.04 -0.52 -6.41 16 12 C 0.09 0.60 6.44 -3.71 -0.02 0.58 16 13 C -0.11 -0.39 6.08 -26.61 -0.16 -0.55 16 14 C -0.17 -0.94 5.05 -26.69 -0.13 -1.07 16 15 C 0.39 3.25 5.71 -26.61 -0.15 3.10 16 16 O -0.72 -12.16 17.78 -57.73 -1.03 -13.19 16 17 O -0.73 -11.74 16.95 -57.73 -0.98 -12.72 16 18 C 0.03 0.30 6.10 -3.71 -0.02 0.28 16 19 N -0.47 -5.88 7.83 -11.48 -0.09 -5.97 16 20 C 0.19 2.01 13.19 51.96 0.69 2.70 16 21 O -0.18 -2.50 10.73 6.51 0.07 -2.43 16 22 H 0.05 1.12 8.14 -51.93 -0.42 0.69 16 23 H 0.05 1.24 8.14 -51.93 -0.42 0.82 16 24 H 0.07 0.98 8.14 -51.93 -0.42 0.56 16 25 H 0.09 1.55 6.63 -51.93 -0.34 1.20 16 26 H 0.12 0.95 7.00 -51.93 -0.36 0.59 16 27 H 0.09 0.52 8.14 -51.93 -0.42 0.09 16 28 H 0.09 0.25 8.14 -51.93 -0.42 -0.17 16 29 H 0.12 0.15 8.14 -51.92 -0.42 -0.27 16 30 H 0.11 0.53 8.14 -51.93 -0.42 0.10 16 31 H 0.11 0.74 7.97 -51.93 -0.41 0.33 16 32 H 0.15 0.89 8.14 -51.93 -0.42 0.47 16 33 H 0.32 4.80 8.90 45.56 0.41 5.21 16 34 H 0.32 4.70 8.90 45.56 0.41 5.10 16 35 H 0.11 1.05 8.14 -51.93 -0.42 0.62 16 36 H 0.17 1.92 4.11 -60.25 -0.25 1.67 16 37 H 0.26 1.21 8.06 -52.48 -0.42 0.79 16 LS Contribution 325.17 15.07 4.90 4.90 Total: -1.00 -50.06 325.17 -3.69 -53.75 By element: Atomic # 1 Polarization: 22.60 SS G_CDS: -4.79 Total: 17.81 kcal Atomic # 6 Polarization: 32.92 SS G_CDS: 0.03 Total: 32.95 kcal Atomic # 7 Polarization: -11.77 SS G_CDS: -0.61 Total: -12.38 kcal Atomic # 8 Polarization: -93.80 SS G_CDS: -3.23 Total: -97.03 kcal Total LS contribution 4.90 Total: 4.90 kcal Total: -50.06 -3.69 -53.75 kcal The number of atoms in the molecule is 37 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. REAL300009850829.mol2 38 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 -23.456 kcal (2) G-P(sol) polarization free energy of solvation -50.057 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -73.513 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.693 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.749 kcal (6) G-S(sol) free energy of system = (1) + (5) -77.206 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.95 seconds