Wall clock time and date at job start Tue Jan 14 2020 11:08:43 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 1.21919 * 1 3 3 O 1.21922 * 119.99995 * 2 1 4 4 C 1.50702 * 120.00220 * 179.97438 * 2 1 3 5 5 C 1.53001 * 109.46895 * 353.66801 * 4 2 1 6 6 N 1.46505 * 112.84549 * 295.14939 * 5 4 2 7 7 C 1.34770 * 120.00108 * 293.88090 * 6 5 4 8 8 O 1.21583 * 120.00277 * 355.12633 * 7 6 5 9 9 N 1.34779 * 119.99733 * 175.12060 * 7 6 5 10 10 C 1.39191 * 119.99940 * 183.07828 * 9 7 6 11 11 C 1.35165 * 120.00474 * 327.12624 * 10 9 7 12 12 C 1.40125 * 122.27288 * 179.69195 * 11 10 9 13 13 C 1.34675 * 122.51102 * 0.61606 * 12 11 10 14 14 C 1.47638 * 120.34609 * 359.68366 * 13 12 11 15 15 C 1.48123 * 117.50619 * 0.02562 * 14 13 12 16 16 N 1.32247 * 116.67107 * 179.97438 * 15 14 13 17 Xx 1.67114 * 100.50690 * 359.97438 * 16 15 14 18 17 N 1.32735 * 125.96586 * 179.97438 * 14 13 12 19 18 C 1.53778 * 113.68995 * 66.42050 * 5 4 2 20 19 C 1.53785 * 87.08084 * 139.99260 * 19 5 4 21 20 C 1.53778 * 113.61084 * 163.95576 * 5 4 2 22 21 H 1.09000 * 109.46733 * 233.67031 * 4 2 1 23 22 H 1.09001 * 109.46998 * 113.66828 * 4 2 1 24 23 H 0.96996 * 119.99465 * 114.16711 * 6 5 4 25 24 H 0.96996 * 120.00396 * 3.07336 * 9 7 6 26 25 H 1.07998 * 118.86393 * 359.97438 * 11 10 9 27 26 H 1.08003 * 118.74595 * 180.32250 * 12 11 10 28 27 H 1.07996 * 119.82563 * 179.70380 * 13 12 11 29 28 H 1.09000 * 113.61294 * 254.53558 * 19 5 4 30 29 H 1.08990 * 113.61805 * 25.44200 * 19 5 4 31 30 H 1.09003 * 113.61101 * 220.01786 * 20 19 5 32 31 H 1.09000 * 113.61613 * 89.11548 * 20 19 5 33 32 H 1.08993 * 113.61777 * 334.48257 * 21 5 4 34 33 H 1.09000 * 113.61384 * 105.38627 * 21 5 4 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 6 0.9861 -2.4635 0.1602 6 7 0.3010 -2.4528 1.4551 7 6 0.9992 -2.6618 2.5887 8 8 2.1798 -2.9468 2.5318 9 7 0.3888 -2.5547 3.7856 10 6 1.1237 -2.7073 4.9578 11 6 2.1739 -3.5575 4.9913 12 6 2.9499 -3.7430 6.1432 13 6 2.6969 -3.0979 7.2980 14 6 1.5718 -2.1464 7.3899 15 6 0.7499 -1.9395 6.1751 16 7 -0.2537 -1.0842 6.2760 17 7 1.2228 -1.4534 8.4669 18 6 0.0373 -2.6365 -1.0375 19 6 0.2242 -4.1533 -0.8660 20 6 1.5786 -3.8329 -0.2120 21 1 2.6816 -1.3149 0.8285 22 1 2.5117 -1.4138 -0.9406 23 1 -0.6559 -2.2995 1.4961 24 1 -0.5626 -2.3713 3.8301 25 1 2.4264 -4.1096 4.0981 26 1 3.7798 -4.4331 6.1049 27 1 3.3205 -3.2774 8.1613 28 1 -0.9798 -2.2970 -0.8414 29 1 0.4405 -2.2499 -1.9734 30 1 0.3115 -4.6918 -1.8097 31 1 -0.4940 -4.6073 -0.1832 32 1 2.4033 -3.7734 -0.9222 33 1 1.8060 -4.4593 0.6506 RHF calculation, no. of doubly occupied orbitals= 52 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 REAL300013458600.mol2 34 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 11:08:43 Heat of formation + Delta-G solvation = 79.387819 kcal Electronic energy + Delta-G solvation = -22851.108134 eV Core-core repulsion = 19224.808473 eV Total energy + Delta-G solvation = -3626.299661 eV No. of doubly occupied orbitals = 52 Molecular weight (most abundant/longest-lived isotopes) = 273.113 amu Computer time = 3.28 seconds Orbital eigenvalues (eV) -40.83730 -39.30290 -37.93300 -36.47216 -34.97411 -34.24890 -33.05669 -32.07161 -31.54880 -28.97428 -28.29210 -25.59165 -25.22952 -23.27319 -21.96740 -21.13563 -20.10515 -18.94716 -18.33306 -17.51651 -16.94455 -15.93506 -15.77245 -15.26602 -15.12756 -14.50641 -14.14640 -14.00427 -13.73348 -13.64224 -13.47444 -13.11857 -13.04113 -12.38656 -12.14664 -12.07095 -11.88247 -11.46891 -11.19052 -11.00306 -10.79124 -10.55009 -10.22375 -10.05288 -9.88028 -9.46229 -8.56497 -8.08501 -7.89995 -7.52721 -7.42342 -6.91040 -1.76293 -0.32703 1.57464 1.81369 2.47066 3.12592 3.47400 3.68167 4.24391 4.28847 4.44897 4.90436 4.99161 5.04670 5.12484 5.32406 5.37432 5.43298 5.63072 5.75959 5.82775 5.97068 6.05852 6.20328 6.23001 6.27823 6.33516 6.35495 6.44723 6.49661 6.62197 6.74829 6.80708 6.83871 6.99865 7.12455 7.31118 8.09537 8.66192 10.65629 11.04175 Molecular weight = 273.11amu Principal moments of inertia in cm(-1) A = 0.022919 B = 0.005796 C = 0.005242 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1221.396673 B = 4829.667658 C = 5339.786717 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.695 6.695 2 C 0.494 3.506 3 O -0.708 6.708 4 C -0.189 4.189 5 C 0.199 3.801 6 N -0.687 5.687 7 C 0.707 3.293 8 O -0.563 6.563 9 N -0.669 5.669 10 C 0.236 3.764 11 C -0.137 4.137 12 C -0.021 4.021 13 C -0.114 4.114 14 C 0.185 3.815 15 C 0.151 3.849 16 N -0.351 5.351 17 N -0.324 5.324 18 C -0.113 4.113 19 C -0.148 4.148 20 C -0.141 4.141 21 H 0.070 0.930 22 H 0.067 0.933 23 H 0.401 0.599 24 H 0.412 0.588 25 H 0.170 0.830 26 H 0.151 0.849 27 H 0.162 0.838 28 H 0.076 0.924 29 H 0.088 0.912 30 H 0.063 0.937 31 H 0.073 0.927 32 H 0.085 0.915 33 H 0.071 0.929 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.035 -17.779 8.022 19.611 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 -0.612 6.612 2 C 0.330 3.670 3 O -0.625 6.625 4 C -0.229 4.229 5 C 0.113 3.887 6 N -0.338 5.338 7 C 0.407 3.593 8 O -0.439 6.439 9 N -0.315 5.315 10 C 0.130 3.870 11 C -0.164 4.164 12 C -0.044 4.044 13 C -0.140 4.140 14 C -0.046 4.046 15 C -0.083 4.083 16 N -0.107 5.107 17 N -0.080 5.080 18 C -0.150 4.150 19 C -0.185 4.185 20 C -0.180 4.180 21 H 0.088 0.912 22 H 0.085 0.915 23 H 0.236 0.764 24 H 0.248 0.752 25 H 0.187 0.813 26 H 0.168 0.832 27 H 0.180 0.820 28 H 0.095 0.905 29 H 0.106 0.894 30 H 0.081 0.919 31 H 0.092 0.908 32 H 0.103 0.897 33 H 0.090 0.910 Dipole moment (debyes) X Y Z Total from point charges 1.243 -15.786 9.179 18.303 hybrid contribution -0.229 -0.301 -0.323 0.497 sum 1.014 -16.087 8.856 18.392 Atomic orbital electron populations 1.90549 1.17695 1.90598 1.62316 1.18185 0.86425 0.86176 0.76243 1.90627 1.74260 1.34828 1.62740 1.22956 0.99363 0.99141 1.01479 1.20788 0.93189 0.93989 0.80781 1.44622 1.11394 1.73813 1.03971 1.15803 0.85139 0.78562 0.79751 1.90867 1.13604 1.54182 1.85283 1.42592 1.12289 1.73672 1.02926 1.17470 0.96049 0.91635 0.81894 1.21010 0.96096 0.99027 1.00299 1.20892 0.97139 0.95668 0.90740 1.21701 0.91602 0.99983 1.00717 1.26194 0.90167 0.95041 0.93163 1.25328 0.93424 0.97469 0.92123 1.87854 1.07359 1.06792 1.08738 1.87947 1.19439 1.02808 0.97811 1.22971 1.00674 0.93682 0.97715 1.22974 0.97893 0.97328 1.00340 1.23320 0.96791 0.97289 1.00565 0.91183 0.91462 0.76370 0.75194 0.81320 0.83187 0.82041 0.90522 0.89391 0.91855 0.90842 0.89685 0.91029 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 72. 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 -22.90 15.66 -20.22 -0.32 -23.21 16 2 C 0.49 16.03 7.82 36.01 0.28 16.31 16 3 O -0.71 -26.25 18.00 -20.23 -0.36 -26.62 16 4 C -0.19 -4.78 5.17 -27.88 -0.14 -4.93 16 5 C 0.20 3.97 0.23 -131.01 -0.03 3.94 16 6 N -0.69 -12.68 4.62 -51.66 -0.24 -12.91 16 7 C 0.71 12.53 7.90 -86.92 -0.69 11.84 16 8 O -0.56 -10.80 11.48 5.29 0.06 -10.74 16 9 N -0.67 -9.89 5.34 -12.63 -0.07 -9.95 16 10 C 0.24 3.22 6.54 -81.29 -0.53 2.69 16 11 C -0.14 -1.52 8.55 -39.97 -0.34 -1.86 16 12 C -0.02 -0.16 9.83 -40.14 -0.39 -0.55 16 13 C -0.11 -0.95 10.27 -37.01 -0.38 -1.33 16 14 C 0.19 2.41 7.36 -79.58 -0.59 1.82 16 15 C 0.15 2.25 7.34 -79.31 -0.58 1.67 16 16 N -0.35 -6.15 19.00 35.14 0.67 -5.48 16 17 N -0.32 -4.91 19.05 34.97 0.67 -4.24 16 18 C -0.11 -2.03 6.19 -25.92 -0.16 -2.19 16 19 C -0.15 -2.08 7.99 -25.91 -0.21 -2.28 16 20 C -0.14 -2.27 6.95 -25.92 -0.18 -2.45 16 21 H 0.07 1.85 7.00 -51.93 -0.36 1.49 16 22 H 0.07 1.59 8.08 -51.93 -0.42 1.17 16 23 H 0.40 6.81 8.68 -40.82 -0.35 6.46 16 24 H 0.41 5.40 8.84 -40.82 -0.36 5.04 16 25 H 0.17 2.00 5.91 -52.49 -0.31 1.69 16 26 H 0.15 0.59 8.06 -52.48 -0.42 0.16 16 27 H 0.16 0.84 8.06 -52.49 -0.42 0.42 16 28 H 0.08 1.44 8.01 -51.93 -0.42 1.02 16 29 H 0.09 1.63 8.10 -51.93 -0.42 1.21 16 30 H 0.06 0.77 8.14 -51.93 -0.42 0.35 16 31 H 0.07 0.94 8.14 -51.93 -0.42 0.52 16 32 H 0.08 1.31 8.06 -51.93 -0.42 0.89 16 33 H 0.07 1.13 7.18 -51.93 -0.37 0.76 16 LS Contribution 287.56 15.07 4.33 4.33 Total: -1.00 -40.63 287.56 -4.33 -44.97 By element: Atomic # 1 Polarization: 26.31 SS G_CDS: -5.13 Total: 21.18 kcal Atomic # 6 Polarization: 26.62 SS G_CDS: -3.94 Total: 22.68 kcal Atomic # 7 Polarization: -33.62 SS G_CDS: 1.03 Total: -32.59 kcal Atomic # 8 Polarization: -59.94 SS G_CDS: -0.62 Total: -60.56 kcal Total LS contribution 4.33 Total: 4.33 kcal Total: -40.63 -4.33 -44.97 kcal The number of atoms in the molecule is 33 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. REAL300013458600.mol2 34 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 124.353 kcal (2) G-P(sol) polarization free energy of solvation -40.634 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 83.719 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.331 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.965 kcal (6) G-S(sol) free energy of system = (1) + (5) 79.388 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.28 seconds