Wall clock time and date at job start Mon Jan 13 2020 21:44:08 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 1.21928 * 1 3 3 O 1.21922 * 119.99638 * 2 1 4 4 C 1.50698 * 120.00184 * 180.02562 * 2 1 3 5 5 O 1.42899 * 109.47270 * 359.97438 * 4 2 1 6 6 C 1.42898 * 114.00159 * 180.02562 * 5 4 2 7 7 C 1.50699 * 109.47025 * 180.02562 * 6 5 4 8 8 O 1.21280 * 120.00358 * 359.97438 * 7 6 5 9 9 N 1.34780 * 119.99812 * 179.97438 * 7 6 5 10 10 C 1.39672 * 120.00193 * 185.27861 * 9 7 6 11 11 C 1.37834 * 119.64911 * 213.71783 * 10 9 7 12 12 C 1.40292 * 119.56382 * 179.97438 * 11 10 9 13 13 C 1.40774 * 120.96974 * 180.02562 * 12 11 10 14 14 C 1.35720 * 119.99270 * 179.97438 * 13 12 11 15 15 C 1.40471 * 120.84765 * 359.97438 * 14 13 12 16 Xx 1.56998 * 119.72067 * 180.02562 * 15 14 13 17 16 O 1.41997 * 119.99892 * 179.97438 * 16 15 14 18 17 O 1.42003 * 120.00195 * 359.97438 * 16 15 14 19 18 C 1.38439 * 120.55762 * 359.97438 * 15 14 13 20 19 C 1.40171 * 119.50084 * 0.02562 * 19 15 14 21 20 C 1.40761 * 120.98740 * 180.22788 * 20 19 15 22 21 C 1.35865 * 119.90377 * 180.24684 * 21 20 19 23 22 H 1.09003 * 109.46753 * 239.99289 * 4 2 1 24 23 H 1.08993 * 109.47551 * 119.99724 * 4 2 1 25 24 H 1.09005 * 109.47245 * 59.99739 * 6 5 4 26 25 H 1.09001 * 109.46978 * 299.99750 * 6 5 4 27 26 H 0.97008 * 119.99929 * 5.28080 * 9 7 6 28 27 H 1.07996 * 120.22212 * 359.96841 * 11 10 9 29 28 H 1.08003 * 119.99996 * 359.97315 * 13 12 11 30 29 H 1.08006 * 119.57854 * 180.02562 * 14 13 12 31 30 H 0.96704 * 114.00149 * 179.97438 * 17 16 15 32 31 H 0.96691 * 113.99923 * 180.02562 * 18 16 15 33 32 H 1.08001 * 120.24322 * 180.02562 * 19 15 14 34 33 H 1.08002 * 120.04868 * 0.02562 * 21 20 19 35 34 H 1.08004 * 119.55844 * 179.77654 * 22 21 20 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 8 1.0443 -2.3913 -0.0005 6 6 1.6589 -3.6813 -0.0004 7 6 0.5922 -4.7459 -0.0009 8 8 -0.5790 -4.4309 -0.0008 9 7 0.9398 -6.0481 -0.0015 10 6 -0.0438 -7.0334 -0.1132 11 6 0.1188 -8.2363 0.5399 12 6 -0.8706 -9.2245 0.4268 13 6 -0.7352 -10.4633 1.0816 14 6 -1.7047 -11.4051 0.9590 15 6 -2.8508 -11.1623 0.1838 16 8 -5.1173 -12.0310 -0.7209 17 8 -3.7950 -13.5118 0.7310 18 6 -3.0141 -9.9539 -0.4716 19 6 -2.0245 -8.9678 -0.3581 20 6 -2.1607 -7.7262 -1.0073 21 6 -1.1855 -6.7880 -0.8863 22 1 2.5996 -1.3631 0.8894 23 1 2.5994 -1.3625 -0.8905 24 1 2.2791 -3.7883 0.8896 25 1 2.2789 -3.7884 -0.8904 26 1 1.8731 -6.3010 0.0758 27 1 1.0019 -8.4169 1.1346 28 1 0.1402 -10.6643 1.6814 29 1 -1.5942 -12.3531 1.4646 30 1 -5.7400 -12.7707 -0.7370 31 1 -4.5263 -14.1296 0.5956 32 1 -3.8974 -9.7725 -1.0660 33 1 -3.0374 -7.5211 -1.6036 34 1 -1.2940 -5.8387 -1.3897 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) 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 REAL300009850676.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 21:44:08 Heat of formation + Delta-G solvation = -39.209963 kcal Electronic energy + Delta-G solvation = -23202.731581 eV Core-core repulsion = 19108.939789 eV Total energy + Delta-G solvation = -4093.791792 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 291.102 amu Computer time = 2.72 seconds Orbital eigenvalues (eV) -41.48581 -40.13557 -37.78909 -37.09793 -36.01977 -34.85855 -33.33281 -32.23579 -32.14747 -31.58609 -30.78548 -29.80945 -28.11239 -25.78252 -24.28144 -23.25487 -22.85577 -21.03745 -18.57352 -18.47917 -17.72157 -17.24999 -16.67951 -16.25009 -15.98979 -15.63568 -15.29045 -14.88746 -14.69177 -14.65716 -14.41407 -14.30962 -14.02795 -13.81743 -13.56069 -13.23137 -13.05018 -12.86473 -12.77102 -12.39607 -11.76381 -11.38162 -11.37590 -11.05280 -10.55908 -10.27838 -10.21721 -9.94354 -9.15126 -9.11449 -9.08953 -8.48119 -7.70848 -7.57393 -7.17016 -5.44976 -2.17765 -0.46475 -0.01188 1.11388 1.89596 2.39596 2.45308 3.23924 3.60188 3.72754 3.90712 3.98856 4.12680 4.25036 4.45518 4.60834 4.68359 4.84727 4.93245 4.96527 5.11551 5.19329 5.19633 5.31887 5.34949 5.41370 5.53967 5.67736 5.71729 5.85941 6.02494 6.30023 6.57905 6.58563 6.87335 7.33577 7.51558 7.64980 7.88340 10.43937 10.87241 Molecular weight = 291.10amu Principal moments of inertia in cm(-1) A = 0.041443 B = 0.002625 C = 0.002507 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 675.458833 B =10665.470856 C =11168.072968 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.669 6.669 2 C 0.498 3.502 3 O -0.694 6.694 4 C -0.004 4.004 5 O -0.334 6.334 6 C 0.037 3.963 7 C 0.514 3.486 8 O -0.477 6.477 9 N -0.680 5.680 10 C 0.196 3.804 11 C -0.149 4.149 12 C -0.029 4.029 13 C -0.058 4.058 14 C -0.112 4.112 15 C 0.316 3.684 16 O -0.680 6.680 17 O -0.682 6.682 18 C -0.077 4.077 19 C -0.039 4.039 20 C -0.071 4.071 21 C -0.099 4.099 22 H 0.048 0.952 23 H 0.048 0.952 24 H 0.077 0.923 25 H 0.078 0.922 26 H 0.416 0.584 27 H 0.145 0.855 28 H 0.170 0.830 29 H 0.171 0.829 30 H 0.332 0.668 31 H 0.331 0.669 32 H 0.177 0.823 33 H 0.148 0.852 34 H 0.153 0.847 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.783 -27.418 0.178 27.678 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 -0.582 6.582 2 C 0.331 3.669 3 O -0.612 6.612 4 C -0.083 4.083 5 O -0.252 6.252 6 C -0.043 4.043 7 C 0.301 3.699 8 O -0.346 6.346 9 N -0.328 5.328 10 C 0.100 3.900 11 C -0.170 4.170 12 C -0.030 4.030 13 C -0.076 4.076 14 C -0.129 4.129 15 C 0.307 3.693 16 O -0.509 6.509 17 O -0.511 6.511 18 C -0.095 4.095 19 C -0.040 4.040 20 C -0.090 4.090 21 C -0.118 4.118 22 H 0.067 0.933 23 H 0.067 0.933 24 H 0.094 0.906 25 H 0.096 0.904 26 H 0.252 0.748 27 H 0.163 0.837 28 H 0.187 0.813 29 H 0.189 0.811 30 H 0.167 0.833 31 H 0.165 0.835 32 H 0.194 0.806 33 H 0.165 0.835 34 H 0.170 0.830 Dipole moment (debyes) X Y Z Total from point charges 3.585 -25.578 0.279 25.830 hybrid contribution -0.550 -2.270 -0.110 2.338 sum 3.036 -27.848 0.169 28.013 Atomic orbital electron populations 1.90678 1.17506 1.89945 1.60085 1.17964 0.86733 0.85036 0.77132 1.90693 1.74244 1.32338 1.63946 1.24193 0.94223 0.90875 0.98988 1.88288 1.31511 1.10257 1.95101 1.22152 0.93185 0.86724 1.02272 1.20911 0.91187 0.82287 0.75534 1.90799 1.19240 1.81033 1.43552 1.43657 1.10009 1.05094 1.74044 1.17866 0.90237 0.88479 0.93423 1.20813 1.00741 0.93168 1.02275 1.18030 0.93915 0.94525 0.96484 1.20963 0.97383 0.89808 0.99427 1.21059 0.88784 1.03321 0.99752 1.28276 0.69838 0.68758 1.02465 1.93495 1.44107 1.36409 1.76868 1.93497 1.41563 1.39359 1.76705 1.21747 1.01069 0.87332 0.99339 1.17625 0.92200 0.93250 1.00943 1.20941 0.99609 0.90272 0.98157 1.21177 0.92751 1.00726 0.97191 0.93349 0.93335 0.90564 0.90430 0.74755 0.83729 0.81318 0.81147 0.83349 0.83464 0.80582 0.83467 0.82973 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 41. 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 -24.88 17.40 -26.63 -0.46 -25.34 16 2 C 0.50 16.68 8.13 36.00 0.29 16.97 16 3 O -0.69 -24.96 18.00 -20.23 -0.36 -25.32 16 4 C 0.00 -0.10 6.50 36.00 0.23 0.14 16 5 O -0.33 -7.82 9.41 -64.72 -0.61 -8.43 16 6 C 0.04 0.54 6.42 36.01 0.23 0.77 16 7 C 0.51 7.05 7.63 -10.98 -0.08 6.97 16 8 O -0.48 -8.97 14.16 -14.35 -0.20 -9.17 16 9 N -0.68 -5.58 5.32 -9.89 -0.05 -5.64 16 10 C 0.20 1.63 6.26 -83.76 -0.52 1.11 16 11 C -0.15 -0.84 9.69 -38.96 -0.38 -1.21 16 12 C -0.03 -0.17 5.74 -106.77 -0.61 -0.79 16 13 C -0.06 -0.24 9.73 -39.52 -0.38 -0.63 16 14 C -0.11 -0.72 9.65 -39.64 -0.38 -1.10 16 15 C 0.32 3.07 9.78 -38.67 -0.38 2.69 16 16 O -0.68 -10.99 17.19 -57.73 -0.99 -11.99 16 17 O -0.68 -10.79 17.20 -57.73 -0.99 -11.79 16 18 C -0.08 -0.62 9.49 -38.78 -0.37 -0.99 16 19 C -0.04 -0.29 5.74 -106.82 -0.61 -0.90 16 20 C -0.07 -0.55 9.74 -39.48 -0.38 -0.93 16 21 C -0.10 -0.95 8.54 -39.76 -0.34 -1.29 16 22 H 0.05 1.06 8.14 -51.93 -0.42 0.64 16 23 H 0.05 1.06 8.14 -51.93 -0.42 0.64 16 24 H 0.08 0.85 8.14 -51.93 -0.42 0.43 16 25 H 0.08 0.87 8.14 -51.93 -0.42 0.45 16 26 H 0.42 1.66 8.81 -40.82 -0.36 1.30 16 27 H 0.14 0.37 8.06 -52.49 -0.42 -0.05 16 28 H 0.17 0.10 8.06 -52.48 -0.42 -0.32 16 29 H 0.17 1.03 7.73 -52.48 -0.41 0.62 16 30 H 0.33 4.44 8.90 45.56 0.41 4.84 16 31 H 0.33 4.34 8.90 45.56 0.41 4.75 16 32 H 0.18 1.38 7.73 -52.49 -0.41 0.97 16 33 H 0.15 0.86 8.06 -52.49 -0.42 0.43 16 34 H 0.15 1.77 6.39 -52.48 -0.34 1.44 16 LS Contribution 316.93 15.07 4.78 4.78 Total: -1.00 -49.71 316.93 -6.25 -55.96 By element: Atomic # 1 Polarization: 19.80 SS G_CDS: -3.65 Total: 16.14 kcal Atomic # 6 Polarization: 24.49 SS G_CDS: -3.69 Total: 20.80 kcal Atomic # 7 Polarization: -5.58 SS G_CDS: -0.05 Total: -5.64 kcal Atomic # 8 Polarization: -88.41 SS G_CDS: -3.63 Total: -92.04 kcal Total LS contribution 4.78 Total: 4.78 kcal Total: -49.71 -6.25 -55.96 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. REAL300009850676.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 16.752 kcal (2) G-P(sol) polarization free energy of solvation -49.714 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -32.962 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.248 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.962 kcal (6) G-S(sol) free energy of system = (1) + (5) -39.210 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.72 seconds