Wall clock time and date at job start Tue Jan 14 2020 11:25:55 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 1.21925 * 1 3 3 O 1.21919 * 120.00266 * 2 1 4 4 C 1.50695 * 119.99669 * 180.02562 * 2 1 3 5 5 C 1.54418 * 129.01386 * 149.99777 * 4 2 1 6 6 C 1.54416 * 78.89182 * 180.64272 * 5 4 2 7 7 N 1.46502 * 129.01232 * 180.64460 * 6 5 4 8 8 C 1.34770 * 120.00291 * 179.97438 * 7 6 5 9 9 O 1.21587 * 119.99890 * 359.97438 * 8 7 6 10 10 N 1.34784 * 120.00276 * 180.02562 * 8 7 6 11 11 C 1.39177 * 120.00092 * 185.67840 * 10 8 7 12 12 C 1.35173 * 120.01012 * 25.08740 * 11 10 8 13 13 C 1.40122 * 122.27847 * 179.97438 * 12 11 10 14 14 C 1.34669 * 122.50966 * 359.97438 * 13 12 11 15 15 C 1.47646 * 120.34775 * 359.97438 * 14 13 12 16 16 C 1.48115 * 117.50432 * 0.02562 * 15 14 13 17 17 N 1.32251 * 116.66948 * 179.97438 * 16 15 14 18 Xx 1.67113 * 100.50403 * 359.97438 * 17 16 15 19 18 N 1.32740 * 125.96492 * 179.97438 * 15 14 13 20 19 C 1.54888 * 84.49832 * 43.15444 * 6 5 4 21 20 C 1.54885 * 84.49296 * 318.13318 * 6 5 4 22 21 H 1.08996 * 114.93413 * 68.15688 * 5 4 2 23 22 H 1.09002 * 114.98520 * 293.12763 * 5 4 2 24 23 H 0.97008 * 119.99865 * 0.02562 * 7 6 5 25 24 H 0.96996 * 119.99601 * 5.67318 * 10 8 7 26 25 H 1.08001 * 118.85879 * 359.97418 * 12 11 10 27 26 H 1.08005 * 118.74175 * 179.69121 * 13 12 11 28 27 H 1.07992 * 119.82762 * 180.02562 * 14 13 12 29 28 H 1.08998 * 114.97894 * 69.39152 * 20 6 5 30 29 H 1.08993 * 114.97749 * 204.56865 * 20 6 5 31 30 H 1.09008 * 114.97287 * 155.43811 * 21 6 5 32 31 H 1.08999 * 114.98412 * 290.60751 * 21 6 5 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 1.8289 1.0558 0.0000 4 6 1.9726 -1.3051 -0.0006 5 6 3.3585 -1.6272 -0.6007 6 6 2.9574 -3.0021 -0.0235 7 7 3.7063 -4.2612 -0.0349 8 6 3.1775 -5.3651 0.5291 9 8 2.0789 -5.3159 1.0478 10 7 3.8668 -6.5233 0.5190 11 6 3.2747 -7.6896 0.9945 12 6 1.9288 -7.8155 0.9886 13 6 1.2830 -8.9682 1.4552 14 6 1.9563 -10.0288 1.9405 15 6 3.4315 -10.0131 1.9983 16 6 4.1224 -8.7985 1.5071 17 7 5.4436 -8.8019 1.5670 18 7 4.2043 -10.9917 2.4533 19 6 1.5690 -2.6862 -0.6331 20 6 2.4491 -2.1791 1.1861 21 1 4.1990 -1.1464 -0.1003 22 1 3.4107 -1.5831 -1.6885 23 1 4.5833 -4.3001 -0.4478 24 1 4.7755 -6.5439 0.1804 25 1 1.3306 -6.9994 0.6111 26 1 0.2040 -9.0057 1.4287 27 1 1.4144 -10.8956 2.2885 28 1 1.5319 -2.6943 -1.7224 29 1 0.7312 -3.1980 -0.1596 30 1 1.6661 -2.6594 1.7732 31 1 3.2303 -1.7158 1.7886 RHF calculation, no. of doubly occupied orbitals= 51 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 REAL300013458635.mol2 32 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 11:25:55 Heat of formation + Delta-G solvation = 162.788023 kcal Electronic energy + Delta-G solvation = -21441.436374 eV Core-core repulsion = 17846.064696 eV Total energy + Delta-G solvation = -3595.371679 eV No. of doubly occupied orbitals = 51 Molecular weight (most abundant/longest-lived isotopes) = 271.097 amu Computer time = 3.45 seconds Orbital eigenvalues (eV) -41.51689 -40.62281 -38.68031 -36.46908 -35.40653 -34.56924 -33.87094 -32.23041 -31.92689 -28.84393 -25.91957 -25.20632 -25.04494 -24.22144 -22.50037 -21.44312 -20.49491 -19.27587 -18.68484 -17.30627 -17.01802 -16.23739 -15.96942 -15.40630 -15.37722 -14.66891 -14.25311 -14.05465 -13.78767 -13.66500 -13.32244 -13.04084 -12.90291 -12.68806 -12.51826 -12.33940 -11.91391 -11.28447 -11.16569 -10.63635 -10.58529 -10.43003 -10.19977 -9.63139 -9.49890 -8.95034 -8.36362 -8.15522 -7.69437 -7.57531 -7.26740 -2.05042 -0.60843 1.24838 1.60903 1.99097 2.70974 3.15173 3.35187 3.70108 4.01320 4.19052 4.59885 4.69938 4.76833 4.82599 4.97168 5.12399 5.15442 5.27002 5.46093 5.55226 5.77449 5.85773 5.95292 6.03507 6.10611 6.13077 6.28732 6.32043 6.38924 6.52113 6.56242 6.63273 6.67077 6.68789 7.16652 7.56467 8.18880 10.46747 10.93135 Molecular weight = 271.10amu Principal moments of inertia in cm(-1) A = 0.042694 B = 0.004065 C = 0.003817 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 655.674551 B = 6885.750443 C = 7334.621667 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.681 6.681 2 C 0.550 3.450 3 O -0.685 6.685 4 C -0.145 4.145 5 C -0.096 4.096 6 C 0.088 3.912 7 N -0.678 5.678 8 C 0.706 3.294 9 O -0.544 6.544 10 N -0.666 5.666 11 C 0.242 3.758 12 C -0.160 4.160 13 C 0.001 3.999 14 C -0.130 4.130 15 C 0.197 3.803 16 C 0.144 3.856 17 N -0.387 5.387 18 N -0.285 5.285 19 C -0.104 4.104 20 C -0.102 4.102 21 H 0.073 0.927 22 H 0.071 0.929 23 H 0.402 0.598 24 H 0.413 0.587 25 H 0.174 0.826 26 H 0.155 0.845 27 H 0.164 0.836 28 H 0.064 0.936 29 H 0.078 0.922 30 H 0.078 0.922 31 H 0.065 0.935 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.291 -22.419 -0.283 22.827 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 -0.596 6.596 2 C 0.383 3.617 3 O -0.600 6.600 4 C -0.149 4.149 5 C -0.134 4.134 6 C 0.000 4.000 7 N -0.329 5.329 8 C 0.407 3.593 9 O -0.419 6.419 10 N -0.311 5.311 11 C 0.136 3.864 12 C -0.188 4.188 13 C -0.023 4.023 14 C -0.156 4.156 15 C -0.032 4.032 16 C -0.090 4.090 17 N -0.145 5.145 18 N -0.043 5.043 19 C -0.143 4.143 20 C -0.141 4.141 21 H 0.092 0.908 22 H 0.090 0.910 23 H 0.237 0.763 24 H 0.249 0.751 25 H 0.191 0.809 26 H 0.172 0.828 27 H 0.182 0.818 28 H 0.083 0.917 29 H 0.097 0.903 30 H 0.097 0.903 31 H 0.084 0.916 Dipole moment (debyes) X Y Z Total from point charges 5.600 -23.042 0.741 23.724 hybrid contribution 0.676 -0.298 -0.444 0.862 sum 6.277 -23.340 0.297 24.171 Atomic orbital electron populations 1.90655 1.17238 1.89735 1.61961 1.16650 0.85382 0.83324 0.76366 1.90651 1.74221 1.32791 1.62316 1.26238 0.95198 0.97854 0.95582 1.24059 0.99056 0.90331 0.99972 1.23509 0.94752 0.81707 1.00002 1.43814 1.21487 1.07138 1.60433 1.15744 0.84400 0.79382 0.79773 1.90939 1.19276 1.83267 1.48383 1.42498 1.19110 1.05875 1.63617 1.17540 0.90202 0.83429 0.95208 1.21133 0.92918 1.00355 1.04361 1.20961 1.01448 0.90286 0.89612 1.21652 0.81547 1.02517 1.09911 1.26625 0.94902 0.93569 0.88083 1.24594 0.93395 0.92242 0.98778 1.87851 1.06560 1.13361 1.06743 1.87977 1.02150 0.94931 1.19193 1.24704 0.94554 0.95932 0.99157 1.24252 0.99579 0.94775 0.95529 0.90839 0.91038 0.76309 0.75087 0.80909 0.82792 0.81838 0.91700 0.90310 0.90335 0.91642 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 77. 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 -0.68 -24.23 18.00 -20.23 -0.36 -24.59 16 2 C 0.55 17.93 8.17 36.00 0.29 18.22 16 3 O -0.68 -24.15 18.00 -20.22 -0.36 -24.51 16 4 C -0.15 -3.60 3.58 -170.99 -0.61 -4.21 16 5 C -0.10 -1.86 7.78 -26.70 -0.21 -2.06 16 6 C 0.09 1.53 3.79 -148.42 -0.56 0.97 16 7 N -0.68 -8.75 5.72 -68.95 -0.39 -9.14 16 8 C 0.71 9.31 8.33 -86.92 -0.72 8.58 16 9 O -0.54 -8.84 13.38 5.29 0.07 -8.77 16 10 N -0.67 -6.75 5.36 -12.63 -0.07 -6.82 16 11 C 0.24 2.45 6.64 -81.30 -0.54 1.91 16 12 C -0.16 -1.41 8.58 -39.97 -0.34 -1.75 16 13 C 0.00 0.00 9.83 -40.14 -0.39 -0.39 16 14 C -0.13 -0.76 10.27 -37.01 -0.38 -1.14 16 15 C 0.20 1.94 7.36 -79.58 -0.59 1.35 16 16 C 0.14 1.60 7.33 -79.31 -0.58 1.02 16 17 N -0.39 -5.16 18.95 35.14 0.67 -4.50 16 18 N -0.28 -3.40 19.05 34.97 0.67 -2.73 16 19 C -0.10 -2.16 7.88 -24.71 -0.19 -2.35 16 20 C -0.10 -2.14 7.77 -25.99 -0.20 -2.34 16 21 H 0.07 1.36 7.94 -51.93 -0.41 0.95 16 22 H 0.07 1.28 7.91 -51.93 -0.41 0.87 16 23 H 0.40 3.71 8.85 -40.82 -0.36 3.35 16 24 H 0.41 3.31 8.77 -40.82 -0.36 2.95 16 25 H 0.17 1.82 5.60 -52.49 -0.29 1.52 16 26 H 0.15 0.37 8.06 -52.48 -0.42 -0.06 16 27 H 0.16 0.49 8.06 -52.49 -0.42 0.06 16 28 H 0.06 1.25 7.91 -51.93 -0.41 0.84 16 29 H 0.08 1.68 7.97 -51.93 -0.41 1.26 16 30 H 0.08 1.69 7.97 -51.92 -0.41 1.27 16 31 H 0.07 1.30 7.93 -51.93 -0.41 0.89 16 LS Contribution 282.72 15.07 4.26 4.26 Total: -1.00 -40.19 282.72 -4.89 -45.09 By element: Atomic # 1 Polarization: 18.25 SS G_CDS: -4.33 Total: 13.92 kcal Atomic # 6 Polarization: 22.83 SS G_CDS: -5.03 Total: 17.79 kcal Atomic # 7 Polarization: -24.06 SS G_CDS: 0.87 Total: -23.19 kcal Atomic # 8 Polarization: -57.21 SS G_CDS: -0.66 Total: -57.87 kcal Total LS contribution 4.26 Total: 4.26 kcal Total: -40.19 -4.89 -45.09 kcal The number of atoms in the molecule is 31 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. REAL300013458635.mol2 32 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 207.874 kcal (2) G-P(sol) polarization free energy of solvation -40.194 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 167.681 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.893 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.086 kcal (6) G-S(sol) free energy of system = (1) + (5) 162.788 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.45 seconds