Wall clock time and date at job start Tue Jan 14 2020 11:05:37 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 C 2 2 C 1.52994 * 1 3 3 C 1.50701 * 109.45966 * 2 1 4 4 O 1.21923 * 119.99598 * 269.97033 * 3 2 1 5 5 O 1.21925 * 120.00560 * 89.97213 * 3 2 1 6 6 C 1.53044 * 109.46141 * 119.96664 * 2 1 3 7 7 C 1.53192 * 109.31015 * 58.65394 * 6 2 1 8 8 N 1.46928 * 108.77430 * 54.63818 * 7 6 2 9 9 C 1.34773 * 120.63242 * 126.36727 * 8 7 6 10 10 O 1.21585 * 120.00266 * 185.20753 * 9 8 7 11 11 N 1.34777 * 120.00028 * 5.20138 * 9 8 7 12 12 C 1.39181 * 120.00279 * 185.76918 * 11 9 8 13 13 C 1.35170 * 120.00633 * 25.08734 * 12 11 9 14 14 C 1.40123 * 122.27706 * 179.69300 * 13 12 11 15 15 C 1.34671 * 122.50674 * 0.28871 * 14 13 12 16 16 C 1.47641 * 120.35189 * 359.96688 * 15 14 13 17 17 C 1.48115 * 117.50265 * 0.03025 * 16 15 14 18 18 N 1.32252 * 116.67101 * 179.97438 * 17 16 15 19 Xx 1.67110 * 100.50538 * 359.97438 * 18 17 16 20 19 N 1.32734 * 125.96669 * 180.02562 * 16 15 14 21 20 C 1.46927 * 118.73843 * 306.64454 * 8 7 6 22 21 C 1.52758 * 109.00880 * 53.30540 * 21 8 7 23 22 H 1.09005 * 109.47252 * 300.03202 * 1 2 3 24 23 H 1.09000 * 109.46984 * 60.03006 * 1 2 3 25 24 H 1.08996 * 109.47262 * 180.02562 * 1 2 3 26 25 H 1.09007 * 109.49669 * 298.71032 * 6 2 1 27 26 H 1.08992 * 109.52810 * 178.62328 * 6 2 1 28 27 H 1.08994 * 109.58936 * 294.85187 * 7 6 2 29 28 H 1.09000 * 109.58507 * 174.42297 * 7 6 2 30 29 H 0.97002 * 119.99848 * 5.77009 * 11 9 8 31 30 H 1.07994 * 118.86069 * 359.97438 * 13 12 11 32 31 H 1.07998 * 118.74418 * 180.25612 * 14 13 12 33 32 H 1.08003 * 119.82001 * 179.97438 * 15 14 13 34 33 H 1.08997 * 109.58998 * 173.14709 * 21 8 7 35 34 H 1.09002 * 109.58227 * 293.56976 * 21 8 7 36 35 H 1.09001 * 109.56147 * 185.55639 * 22 21 8 37 36 H 1.09003 * 109.38550 * 65.51892 * 22 21 8 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5299 0.0000 0.0000 3 6 2.0320 1.4209 0.0000 4 8 2.2356 1.9955 -1.0559 5 8 2.2346 1.9960 1.0558 6 6 2.0398 -0.7208 1.2501 7 6 1.4995 -2.1542 1.2642 8 7 1.8625 -2.8088 -0.0001 9 6 2.5164 -3.9873 -0.0001 10 8 2.8948 -4.4726 -1.0488 11 7 2.7510 -4.6279 1.1623 12 6 3.5290 -5.7819 1.1763 13 6 4.4429 -5.9928 0.2030 14 6 5.2554 -7.1341 0.1741 15 6 5.1786 -8.1010 1.1084 16 6 4.2145 -7.9886 2.2208 17 6 3.3517 -6.7853 2.2592 18 7 2.4938 -6.7017 3.2623 19 7 4.0456 -8.8707 3.1982 20 6 1.5046 -2.1513 -1.2643 21 6 2.0399 -0.7207 -1.2500 22 1 -0.3634 0.5143 0.8897 23 1 -0.3633 0.5134 -0.8903 24 1 -0.3633 -1.0276 0.0005 25 1 1.6956 -0.1935 2.1399 26 1 3.1295 -0.7428 1.2389 27 1 0.4146 -2.1347 1.3672 28 1 1.9381 -2.7018 2.0984 29 1 2.3776 -4.2846 1.9891 30 1 4.5539 -5.2540 -0.5768 31 1 5.9699 -7.2428 -0.6284 32 1 5.8260 -8.9631 1.0436 33 1 1.9464 -2.6971 -2.0980 34 1 0.4200 -2.1316 -1.3716 35 1 1.6958 -0.1933 -2.1398 36 1 3.1296 -0.7422 -1.2385 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 REAL300013458594.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 11:05:37 Heat of formation + Delta-G solvation = 61.552994 kcal Electronic energy + Delta-G solvation = -24661.655370 eV Core-core repulsion = 20879.044714 eV Total energy + Delta-G solvation = -3782.610656 eV No. of doubly occupied orbitals = 55 Molecular weight (most abundant/longest-lived isotopes) = 287.128 amu Computer time = 6.45 seconds Orbital eigenvalues (eV) -41.19843 -39.33402 -38.27206 -36.34598 -35.42983 -34.40733 -33.15636 -32.36024 -31.89507 -30.61848 -28.84150 -27.24197 -25.81154 -24.74253 -23.02015 -22.11307 -21.37282 -20.27718 -19.18015 -18.72930 -17.23924 -16.79968 -16.12545 -15.91473 -15.63427 -15.15677 -14.57062 -14.42572 -14.16296 -14.15795 -13.80681 -13.62891 -13.44655 -13.24262 -12.75811 -12.55283 -12.27472 -11.96700 -11.90111 -11.72845 -11.48705 -11.42231 -11.19775 -11.11488 -10.68870 -10.32874 -10.10609 -9.80023 -9.67263 -8.67462 -8.28837 -8.05202 -7.62102 -7.51445 -6.94011 -1.98339 -0.54086 1.32501 1.66018 2.19913 2.78601 3.22329 3.39710 3.61653 4.07801 4.24735 4.71536 4.79296 4.92447 5.20805 5.25779 5.26889 5.40149 5.53852 5.55606 5.60782 5.64065 5.72089 5.86431 5.95185 6.03950 6.07417 6.12677 6.20137 6.21723 6.33046 6.49508 6.54986 6.57911 6.60029 6.68501 6.80109 7.01574 7.13114 7.18927 7.58487 8.22017 10.56410 10.94957 Molecular weight = 287.13amu Principal moments of inertia in cm(-1) A = 0.030786 B = 0.004157 C = 0.003970 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 909.275980 B = 6733.469357 C = 7052.022009 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.125 4.125 2 C -0.131 4.131 3 C 0.503 3.497 4 O -0.695 6.695 5 O -0.697 6.697 6 C -0.102 4.102 7 C 0.103 3.897 8 N -0.607 5.607 9 C 0.707 3.293 10 O -0.566 6.566 11 N -0.667 5.667 12 C 0.244 3.756 13 C -0.163 4.163 14 C -0.001 4.001 15 C -0.131 4.131 16 C 0.196 3.804 17 C 0.145 3.855 18 N -0.380 5.380 19 N -0.292 5.292 20 C 0.125 3.875 21 C -0.103 4.103 22 H 0.051 0.949 23 H 0.052 0.948 24 H 0.043 0.957 25 H 0.083 0.917 26 H 0.060 0.940 27 H 0.076 0.924 28 H 0.067 0.933 29 H 0.414 0.586 30 H 0.173 0.827 31 H 0.153 0.847 32 H 0.163 0.837 33 H 0.091 0.909 34 H 0.069 0.931 35 H 0.083 0.917 36 H 0.059 0.941 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.622 -19.974 -0.671 20.310 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 C -0.183 4.183 2 C -0.134 4.134 3 C 0.338 3.662 4 O -0.611 6.611 5 O -0.613 6.613 6 C -0.140 4.140 7 C -0.020 4.020 8 N -0.342 5.342 9 C 0.410 3.590 10 O -0.444 6.444 11 N -0.313 5.313 12 C 0.137 3.863 13 C -0.190 4.190 14 C -0.024 4.024 15 C -0.157 4.157 16 C -0.033 4.033 17 C -0.090 4.090 18 N -0.138 5.138 19 N -0.049 5.049 20 C 0.004 3.996 21 C -0.142 4.142 22 H 0.070 0.930 23 H 0.071 0.929 24 H 0.062 0.938 25 H 0.101 0.899 26 H 0.079 0.921 27 H 0.094 0.906 28 H 0.085 0.915 29 H 0.253 0.747 30 H 0.190 0.810 31 H 0.170 0.830 32 H 0.181 0.819 33 H 0.110 0.890 34 H 0.087 0.913 35 H 0.102 0.898 36 H 0.078 0.922 Dipole moment (debyes) X Y Z Total from point charges 2.713 -20.709 0.885 20.905 hybrid contribution -0.060 0.086 -0.024 0.108 sum 2.653 -20.623 0.861 20.810 Atomic orbital electron populations 1.21671 0.95048 0.99767 1.01769 1.21763 0.96045 1.02262 0.93287 1.18005 0.77240 0.84671 0.86257 1.90618 1.63094 1.69562 1.37844 1.90615 1.63257 1.69593 1.37867 1.21648 1.00584 0.91705 1.00048 1.21970 1.00735 0.95344 0.83936 1.47452 1.58677 1.18876 1.09172 1.15675 0.79290 0.81244 0.82797 1.90861 1.56391 1.67290 1.29825 1.42763 1.53141 1.24104 1.11282 1.17594 0.91504 0.83308 0.93862 1.21093 0.95439 1.01186 1.01316 1.20931 0.94800 0.90913 0.95795 1.21630 1.00922 1.03040 0.90119 1.26557 0.94099 0.89272 0.93381 1.24698 0.98336 0.89033 0.96885 1.87853 0.96421 1.24739 1.04750 1.87968 0.94103 1.06471 1.16394 1.21737 0.99870 0.94024 0.84016 1.21604 1.00696 0.92266 0.99590 0.93010 0.92884 0.93782 0.89887 0.92141 0.90578 0.91516 0.74660 0.81001 0.82959 0.81928 0.89041 0.91289 0.89833 0.92230 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 93. 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 C -0.13 -2.44 7.69 37.15 0.29 -2.15 16 2 C -0.13 -2.95 0.73 -155.62 -0.11 -3.06 16 3 C 0.50 15.61 6.80 36.01 0.25 15.85 16 4 O -0.70 -23.84 17.04 -20.23 -0.34 -24.18 16 5 O -0.70 -23.83 17.05 -20.23 -0.34 -24.18 16 6 C -0.10 -1.96 4.53 -26.61 -0.12 -2.08 16 7 C 0.10 1.47 5.88 -3.71 -0.02 1.44 16 8 N -0.61 -9.02 2.98 -178.77 -0.53 -9.55 16 9 C 0.71 10.16 8.07 -86.92 -0.70 9.46 16 10 O -0.57 -8.95 12.91 5.29 0.07 -8.88 16 11 N -0.67 -8.13 5.21 -12.63 -0.07 -8.20 16 12 C 0.24 2.75 6.64 -81.29 -0.54 2.21 16 13 C -0.16 -1.54 8.58 -39.97 -0.34 -1.88 16 14 C 0.00 0.00 9.83 -40.14 -0.39 -0.40 16 15 C -0.13 -0.83 10.27 -37.01 -0.38 -1.21 16 16 C 0.20 2.07 7.36 -79.59 -0.59 1.48 16 17 C 0.14 1.76 7.33 -79.31 -0.58 1.18 16 18 N -0.38 -5.49 18.96 35.14 0.67 -4.83 16 19 N -0.29 -3.68 19.05 34.97 0.67 -3.01 16 20 C 0.13 1.97 5.95 -3.93 -0.02 1.94 16 21 C -0.10 -2.06 4.51 -26.84 -0.12 -2.18 16 22 H 0.05 1.03 8.14 -51.93 -0.42 0.60 16 23 H 0.05 1.06 8.14 -51.93 -0.42 0.64 16 24 H 0.04 0.69 4.99 -51.93 -0.26 0.43 16 25 H 0.08 1.68 7.81 -51.92 -0.41 1.28 16 26 H 0.06 1.23 8.14 -51.93 -0.42 0.81 16 27 H 0.08 1.00 6.69 -51.93 -0.35 0.65 16 28 H 0.07 0.78 5.75 -51.93 -0.30 0.48 16 29 H 0.41 4.65 6.36 -40.82 -0.26 4.39 16 30 H 0.17 1.88 5.60 -52.49 -0.29 1.58 16 31 H 0.15 0.38 8.06 -52.49 -0.42 -0.05 16 32 H 0.16 0.55 8.06 -52.48 -0.42 0.12 16 33 H 0.09 1.40 6.99 -51.93 -0.36 1.03 16 34 H 0.07 0.99 6.70 -51.93 -0.35 0.65 16 35 H 0.08 1.75 7.81 -51.93 -0.41 1.35 16 36 H 0.06 1.27 8.14 -51.93 -0.42 0.84 16 LS Contribution 294.75 15.07 4.44 4.44 Total: -1.00 -38.61 294.75 -4.36 -42.97 By element: Atomic # 1 Polarization: 20.34 SS G_CDS: -5.52 Total: 14.82 kcal Atomic # 6 Polarization: 23.99 SS G_CDS: -3.39 Total: 20.60 kcal Atomic # 7 Polarization: -26.32 SS G_CDS: 0.73 Total: -25.59 kcal Atomic # 8 Polarization: -56.62 SS G_CDS: -0.62 Total: -57.24 kcal Total LS contribution 4.44 Total: 4.44 kcal Total: -38.61 -4.36 -42.97 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. REAL300013458594.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 104.526 kcal (2) G-P(sol) polarization free energy of solvation -38.614 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 65.911 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.358 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.973 kcal (6) G-S(sol) free energy of system = (1) + (5) 61.553 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.46 seconds