Wall clock time and date at job start Tue Jan 14 2020 11:26:48 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 1.21921 * 1 3 3 O 1.21922 * 119.99749 * 2 1 4 4 C 1.50703 * 120.00117 * 179.97438 * 2 1 3 5 5 H 1.08998 * 109.46917 * 20.00926 * 4 2 1 6 6 C 1.52996 * 109.46767 * 140.00224 * 4 2 1 7 7 C 1.53005 * 109.46978 * 180.02562 * 6 4 2 8 8 C 1.53004 * 109.46911 * 300.00042 * 7 6 4 9 9 H 1.08998 * 109.46790 * 179.97438 * 8 7 6 10 10 N 1.46494 * 109.47475 * 300.00040 * 8 7 6 11 11 C 1.34777 * 120.00159 * 205.00094 * 10 8 7 12 12 O 1.21578 * 119.99961 * 359.97438 * 11 10 8 13 13 N 1.34782 * 120.00021 * 179.97438 * 11 10 8 14 14 C 1.39177 * 119.99812 * 185.68538 * 13 11 10 15 15 C 1.35172 * 120.01206 * 25.09971 * 14 13 11 16 16 C 1.40118 * 122.27963 * 179.74420 * 15 14 13 17 17 C 1.34675 * 122.50808 * 0.02562 * 16 15 14 18 18 C 1.47639 * 120.34889 * 359.97438 * 17 16 15 19 19 C 1.48113 * 117.50474 * 0.02562 * 18 17 16 20 20 N 1.32257 * 116.67397 * 180.02562 * 19 18 17 21 Xx 1.67119 * 100.49765 * 359.96474 * 20 19 18 22 21 N 1.32733 * 125.96279 * 179.97438 * 18 17 16 23 22 C 1.52999 * 109.47018 * 60.00347 * 8 7 6 24 23 C 1.52997 * 109.47301 * 260.00643 * 4 2 1 25 24 H 1.08997 * 109.47353 * 60.00676 * 6 4 2 26 25 H 1.08998 * 109.47755 * 299.99810 * 6 4 2 27 26 H 1.08997 * 109.47167 * 180.02562 * 7 6 4 28 27 H 1.08990 * 109.47307 * 60.00358 * 7 6 4 29 28 H 0.97006 * 119.99950 * 24.99581 * 10 8 7 30 29 H 0.96996 * 119.99859 * 5.68211 * 13 11 10 31 30 H 1.07996 * 118.85470 * 359.72503 * 15 14 13 32 31 H 1.08002 * 118.74401 * 179.97438 * 16 15 14 33 32 H 1.07998 * 119.82263 * 179.97438 * 17 16 15 34 33 H 1.08997 * 109.47651 * 59.99428 * 23 8 7 35 34 H 1.09000 * 109.47046 * 179.97438 * 23 8 7 36 35 H 1.08997 * 109.47127 * 299.99513 * 24 4 2 37 36 H 1.08994 * 109.47337 * 59.99992 * 24 4 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 0.0006 5 1 1.3182 -2.1027 -0.3507 6 6 3.1847 -1.1946 -0.9266 7 6 3.9494 -2.5198 -0.9266 8 6 4.4213 -2.8362 0.4941 9 1 4.9657 -3.7805 0.4942 10 7 5.3013 -1.7646 0.9665 11 6 6.2178 -2.0171 1.9219 12 8 6.3138 -3.1342 2.3921 13 7 7.0278 -1.0312 2.3561 14 6 8.0513 -1.3168 3.2549 15 6 8.5717 -2.5630 3.3133 16 6 9.6061 -2.9014 4.1959 17 6 10.1524 -2.0111 5.0460 18 6 9.6696 -0.6163 5.0774 19 6 8.5763 -0.2498 4.1477 20 7 8.1569 1.0038 4.1892 21 7 10.1251 0.3487 5.8667 22 6 3.2093 -2.9468 1.4212 23 6 2.4446 -1.6210 1.4213 24 1 3.8394 -0.3970 -0.5754 25 1 2.8486 -0.9696 -1.9388 26 1 4.8131 -2.4409 -1.5868 27 1 3.2947 -3.3171 -1.2780 28 1 5.2245 -0.8732 0.5915 29 1 6.8974 -0.1228 2.0422 30 1 8.1763 -3.3242 2.6571 31 1 9.9789 -3.9150 4.1949 32 1 10.9480 -2.3192 5.7082 33 1 2.5544 -3.7441 1.0698 34 1 3.5454 -3.1727 2.4332 35 1 3.0992 -0.8234 1.7725 36 1 1.5811 -1.6997 2.0818 RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300013458637.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:26:48 Heat of formation + Delta-G solvation = 40.538805 kcal Electronic energy + Delta-G solvation = -24309.488872 eV Core-core repulsion = 20525.966972 eV Total energy + Delta-G solvation = -3783.521900 eV No. of doubly occupied orbitals = 55 Molecular weight (most abundant/longest-lived isotopes) = 287.128 amu Computer time = 4.73 seconds Orbital eigenvalues (eV) -41.11100 -39.28671 -38.22856 -36.53304 -35.29866 -34.43677 -33.44383 -32.16705 -31.91288 -30.37373 -29.55134 -28.40671 -25.78093 -23.27176 -22.28191 -22.13279 -21.37294 -20.49025 -19.20967 -18.62012 -17.59127 -17.32303 -16.28084 -15.93946 -15.44116 -15.17118 -15.08517 -14.52913 -14.15340 -14.09984 -13.79645 -13.57969 -13.24507 -13.12290 -12.89363 -12.64357 -12.37293 -12.26592 -11.88668 -11.74041 -11.52233 -11.38543 -11.14445 -10.70394 -10.45047 -10.35472 -10.13899 -9.72212 -9.70329 -9.00269 -8.27322 -8.09100 -7.60333 -7.48604 -6.92217 -1.95980 -0.52855 1.34171 1.64969 2.17657 2.78001 3.21766 3.45255 3.89860 4.07623 4.25362 4.71969 4.80395 4.96351 5.08103 5.21251 5.23908 5.39585 5.51655 5.59377 5.62220 5.80938 5.85007 5.90502 5.94642 5.96780 6.01503 6.09232 6.15993 6.31827 6.37868 6.46781 6.49456 6.57057 6.65206 6.68629 6.75599 7.04429 7.11913 7.18594 7.65171 8.22491 10.60752 10.98959 Molecular weight = 287.13amu Principal moments of inertia in cm(-1) A = 0.025083 B = 0.004139 C = 0.003756 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1116.025783 B = 6763.619341 C = 7453.745913 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.703 6.703 2 C 0.495 3.505 3 O -0.700 6.700 4 C -0.154 4.154 5 H 0.061 0.939 6 C -0.096 4.096 7 C -0.128 4.128 8 C 0.167 3.833 9 H 0.088 0.912 10 N -0.718 5.718 11 C 0.707 3.293 12 O -0.566 6.566 13 N -0.667 5.667 14 C 0.244 3.756 15 C -0.160 4.160 16 C -0.008 4.008 17 C -0.125 4.125 18 C 0.192 3.808 19 C 0.144 3.856 20 N -0.366 5.366 21 N -0.299 5.299 22 C -0.130 4.130 23 C -0.094 4.094 24 H 0.062 0.938 25 H 0.058 0.942 26 H 0.064 0.936 27 H 0.078 0.922 28 H 0.405 0.595 29 H 0.416 0.584 30 H 0.173 0.827 31 H 0.152 0.848 32 H 0.163 0.837 33 H 0.071 0.929 34 H 0.063 0.937 35 H 0.057 0.943 36 H 0.056 0.944 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 21.131 -13.542 4.149 25.439 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 -0.620 6.620 2 C 0.331 3.669 3 O -0.616 6.616 4 C -0.175 4.175 5 H 0.079 0.921 6 C -0.134 4.134 7 C -0.166 4.166 8 C 0.063 3.937 9 H 0.106 0.894 10 N -0.373 5.373 11 C 0.408 3.592 12 O -0.443 6.443 13 N -0.311 5.311 14 C 0.138 3.862 15 C -0.188 4.188 16 C -0.031 4.031 17 C -0.151 4.151 18 C -0.038 4.038 19 C -0.091 4.091 20 N -0.122 5.122 21 N -0.056 5.056 22 C -0.169 4.169 23 C -0.132 4.132 24 H 0.081 0.919 25 H 0.076 0.924 26 H 0.082 0.918 27 H 0.097 0.903 28 H 0.242 0.758 29 H 0.253 0.747 30 H 0.190 0.810 31 H 0.169 0.831 32 H 0.180 0.820 33 H 0.090 0.910 34 H 0.081 0.919 35 H 0.076 0.924 36 H 0.075 0.925 Dipole moment (debyes) X Y Z Total from point charges 20.907 -11.572 5.423 24.503 hybrid contribution -0.095 -0.021 -0.459 0.469 sum 20.812 -11.592 4.963 24.334 Atomic orbital electron populations 1.90621 1.18356 1.90606 1.62402 1.18195 0.86125 0.86381 0.76199 1.90593 1.74015 1.34606 1.62393 1.22332 0.97221 1.03556 0.94409 0.92056 1.21283 0.96983 0.95118 0.99981 1.21923 1.00214 1.00041 0.94411 1.20959 0.89720 0.89253 0.93805 0.89366 1.45427 1.36308 1.15486 1.40036 1.15789 0.78981 0.83950 0.80521 1.90869 1.72598 1.21029 1.59770 1.42588 1.31359 1.13183 1.44007 1.17527 0.89544 0.91317 0.87856 1.21068 0.97740 0.96601 1.03362 1.20900 0.91648 0.99729 0.90872 1.21648 1.05400 0.82633 1.05419 1.26459 0.93771 0.94615 0.88967 1.24851 0.97212 0.94469 0.92537 1.87908 0.97007 1.08079 1.19236 1.87976 0.93303 1.11431 1.12879 1.21998 0.96407 0.99010 0.99480 1.21233 0.99005 0.95713 0.97260 0.91907 0.92352 0.91775 0.90346 0.75835 0.74748 0.81020 0.83077 0.81982 0.91030 0.91867 0.92442 0.92528 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 90. 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 -0.70 -25.57 18.00 -20.23 -0.36 -25.94 16 2 C 0.50 16.03 6.99 36.01 0.25 16.28 16 3 O -0.70 -24.35 17.28 -20.23 -0.35 -24.70 16 4 C -0.15 -3.66 2.58 -91.77 -0.24 -3.89 16 5 H 0.06 1.43 8.14 -51.93 -0.42 1.00 16 6 C -0.10 -1.84 4.75 -26.73 -0.13 -1.96 16 7 C -0.13 -1.77 5.61 -26.73 -0.15 -1.92 16 8 C 0.17 2.27 2.78 -67.93 -0.19 2.09 16 9 H 0.09 1.11 7.58 -51.93 -0.39 0.72 16 10 N -0.72 -9.43 4.24 -58.68 -0.25 -9.67 16 11 C 0.71 9.14 8.30 -86.91 -0.72 8.42 16 12 O -0.57 -8.13 13.16 5.30 0.07 -8.06 16 13 N -0.67 -7.54 5.36 -12.63 -0.07 -7.61 16 14 C 0.24 2.60 6.64 -81.29 -0.54 2.06 16 15 C -0.16 -1.35 8.58 -39.97 -0.34 -1.69 16 16 C -0.01 -0.04 9.83 -40.14 -0.39 -0.44 16 17 C -0.13 -0.76 10.27 -37.01 -0.38 -1.14 16 18 C 0.19 2.04 7.36 -79.59 -0.59 1.45 16 19 C 0.14 1.76 7.33 -79.31 -0.58 1.18 16 20 N -0.37 -5.51 18.95 35.14 0.67 -4.85 16 21 N -0.30 -3.87 19.05 34.97 0.67 -3.21 16 22 C -0.13 -2.06 5.60 -26.70 -0.15 -2.21 16 23 C -0.09 -1.94 5.03 -26.71 -0.13 -2.08 16 24 H 0.06 1.23 6.24 -51.93 -0.32 0.91 16 25 H 0.06 1.16 8.14 -51.93 -0.42 0.73 16 26 H 0.06 0.75 8.14 -51.93 -0.42 0.33 16 27 H 0.08 1.01 8.14 -51.93 -0.42 0.59 16 28 H 0.41 5.29 6.89 -40.82 -0.28 5.01 16 29 H 0.42 4.38 8.77 -40.82 -0.36 4.02 16 30 H 0.17 1.59 5.59 -52.49 -0.29 1.30 16 31 H 0.15 0.26 8.06 -52.49 -0.42 -0.16 16 32 H 0.16 0.51 8.06 -52.49 -0.42 0.09 16 33 H 0.07 1.05 8.14 -51.93 -0.42 0.62 16 34 H 0.06 1.00 8.14 -51.93 -0.42 0.58 16 35 H 0.06 1.23 7.61 -51.93 -0.39 0.83 16 36 H 0.06 1.23 8.14 -51.93 -0.42 0.81 16 LS Contribution 303.47 15.07 4.57 4.57 Total: -1.00 -40.75 303.47 -5.19 -45.93 By element: Atomic # 1 Polarization: 23.23 SS G_CDS: -5.85 Total: 17.38 kcal Atomic # 6 Polarization: 20.43 SS G_CDS: -4.28 Total: 16.15 kcal Atomic # 7 Polarization: -26.36 SS G_CDS: 1.02 Total: -25.34 kcal Atomic # 8 Polarization: -58.05 SS G_CDS: -0.64 Total: -58.69 kcal Total LS contribution 4.57 Total: 4.57 kcal Total: -40.75 -5.19 -45.93 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. REAL300013458637.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 86.473 kcal (2) G-P(sol) polarization free energy of solvation -40.748 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 45.725 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.186 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.934 kcal (6) G-S(sol) free energy of system = (1) + (5) 40.539 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.73 seconds